F. Adam, F. Bertoncini, V. Coupard, N. Charon, D. Thiébaut et al., Using comprehensive two-dimensional gas chromatography for the analysis of oxygenates in middle distillates, Journal of Chromatography A, vol.1186, issue.1-2, pp.236-244, 2008.
DOI : 10.1016/j.chroma.2007.12.063

F. Adam, F. Bertoncini, C. Dartiguelongue, K. Marchand, D. Thiébaut et al., Comprehensive two-dimensional gas chromatography for basic and neutral nitrogen speciation in middle distillates, Fuel, vol.88, issue.5, pp.938-946, 2009.
DOI : 10.1016/j.fuel.2008.11.032

M. I. Ahmad, N. Zhang, and M. Jobson, Molecular components-based representation of petroleum fractions, Chemical Engineering Research and Design, vol.89, issue.4, pp.410-420, 2011.
DOI : 10.1016/j.cherd.2010.07.016

A. Halwachi, H. K. Yakovlev, D. S. Boek, and E. S. , Systematic Optimization of Asphaltene Molecular Structure and Molecular Weight Using the Quantitative Molecular Representation Approach, Energy & Fuels, vol.26, issue.10, pp.6177-6185, 2012.
DOI : 10.1021/ef300604q

S. M. Alwahabi and G. F. Froment, Single Event Kinetic Modeling of the Methanol-to-Olefins Process on SAPO-34, Industrial & Engineering Chemistry Research, vol.43, issue.17, 2004.
DOI : 10.1021/ie040041u

K. Al-zaid, Z. H. Khan, A. Hauser, and H. Al-rabiah, Composition of high boiling petroleum distillates of Kuwait crude oils, Fuel, vol.77, issue.5, pp.453-458, 1998.
DOI : 10.1016/S0016-2361(98)80036-7

F. Ali, N. Ghaloum, and A. Hauser, Structure Representation of Asphaltene GPC Fractions Derived from Kuwaiti Residual Oils, Energy & Fuels, vol.20, issue.1, pp.231-238, 2006.
DOI : 10.1021/ef050130z

D. T. Allen and D. K. Liguras, STRUCTURAL MODELS OF CATALYTIC CRACKING CHEMISTRY, pp.101-125, 1991.
DOI : 10.1016/B978-0-444-89032-0.50012-8

H. K. Altgelt and M. M. Boduszynski, Composition and Analysis of Heavy Petroleum Fractions, 1994.
DOI : 10.1201/b16931

A. Alvarez-majmutov, J. Chen, R. Gieleciak, D. Hager, N. Heshka et al., Deriving the Molecular Composition of Middle Distillates by Integrating Statistical Modeling with Advanced Hydrocarbon Characterization, Energy & Fuels, vol.28, issue.12, pp.7385-7393, 2014.
DOI : 10.1021/ef5018169

A. Alvarez-majmutov, R. Gieleciak, and J. Chen, Deriving the Molecular Composition of Vacuum Distillates by Integrating Statistical Modeling and Detailed Hydrocarbon Characterization, Energy & Fuels, vol.29, issue.12, pp.7931-7940, 2015.
DOI : 10.1021/acs.energyfuels.5b02082

A. Alvarez-majmutov, J. Chen, and R. Gieleciak, Molecular-Level Modeling and Simulation of Vacuum Gas Oil Hydrocracking, Energy & Fuels, vol.30, issue.1, pp.138-148, 2016.
DOI : 10.1021/acs.energyfuels.5b02084

J. T. Andersson and K. Sielex, Dimethylbenzothiophenes and methyldibenzothiophenes in crude oils from different sources, Journal of High Resolution Chromatography, vol.13, issue.1, pp.49-53, 1996.
DOI : 10.1002/jhrc.1240190109

A. D2425, Standard Test Method for Hydrocarbon Types in Middle Distillates by Mass Spectrometry Standard Test Method for Hydrocarbon Types Analysis of Gas Oil Saturates Fractions by High Ionizing Voltage Mass Spectrometry Standard Test Method for Determination of Individual Components in Spark Ignition Engine Fuels by 100? Metre Capillary, with Precolumn) High Resolution Gas, Annu. B. ASTM Stand, 2007.

M. M. Aye and N. Zhang, A Novel Methodology in Transforming Bulk Properties of Refining Streams into Molecular Information, Chem. Eng. Sci, vol.60, pp.6702-6717, 2005.

M. A. Baltanas and G. F. Froment, Computer generation of reaction networks and calculation of product distributions in the hydroisomerization and hydrocracking of paraffins on Pt-containing bifunctional catalysts, Computers & Chemical Engineering, vol.9, issue.1, pp.71-81, 1985.
DOI : 10.1016/0098-1354(85)87005-8

M. A. Baltanas, K. K. Van-raemdonck, G. F. Froment, and S. R. Mohedas, Fundamental kinetic modeling of hydroisomerization and hydrocracking on noble metal-loaded faujasites. 1. Rate parameters for hydroisomerization, Industrial & Engineering Chemistry Research, vol.28, issue.7, pp.899-910, 1989.
DOI : 10.1021/ie00091a004

F. Battin-leclerc, P. A. Glaude, V. Warth, R. Fournet, G. Scacchi et al., Computer tools for modelling the chemical phenomena related to combustion, Chemical Engineering Science, vol.55, issue.15, pp.2883-2893, 2000.
DOI : 10.1016/S0009-2509(99)00552-7

H. C. Beirnaert, J. R. Alleman, and G. B. Marin, A Fundamental Kinetic Model for the Catalytic Cracking of Alkanes on a USY Zeolite in the Presence of Coke Formation, Industrial & Engineering Chemistry Research, vol.40, issue.5, pp.1337-1347, 2001.
DOI : 10.1021/ie000497l

S. W. Benson, Thermochemical Kinetics: Methods for the Estimation of Thermochemical Data and Rate Parameters, 1976.

S. W. Benson and N. Cohen, Estimation of Heats of Formation of Organic Compounds by Additivity Methods, Chemical Reviews, vol.93, pp.2419-2438, 1993.

T. Bera, J. W. Thybaut, and G. B. Marin, Single-Event MicroKinetics of Aromatics Hydrogenation on Pt/H-ZSM22, Industrial & Engineering Chemistry Research, vol.50, issue.23, 2011.
DOI : 10.1021/ie200541q

T. Bera, J. W. Thybaut, and G. B. Marin, Extension of the Single-Event Microkinetic Model to Alkyl Substituted Monoaromatics Hydrogenation on a Pt Catalyst, ACS Catalysis, vol.2, issue.7, pp.1305-1318, 2012.
DOI : 10.1021/cs300051j

F. Bertoncini, M. Courtiade, and D. Thiëbaut, Gas Chromatography and 2D-Gas Chromatography for Petroleum Industry, Editions Technip, 2013.

A. Bhan, S. Hsu, G. Blau, J. M. Caruthers, V. Venkatasubramanian et al., Microkinetic modeling of propane aromatization over HZSM-5, Journal of Catalysis, vol.235, issue.1, pp.35-51, 2005.
DOI : 10.1016/j.jcat.2005.07.005

F. Billaud, K. Elyahyaoui, F. Baronnet, and S. Kressmann, Chemical kinetic modeling of n-hexane pyrolysis of ACUCHEM, CHEMKIN and MORSE software packages, Chemical Engineering Science, vol.46, issue.11, pp.2941-2946, 1991.
DOI : 10.1016/0009-2509(91)85163-R

M. L. Blinov, J. Yang, J. R. Faeder, and W. S. Hlavacek, Graph Theory for Rule-Based Modeling of Biochemical Networks, Transactions on Computational Systems Biology VII: Lecture Notes in Computer Science, vol.4230, pp.89-106, 2005.
DOI : 10.1007/11905455_5

M. L. Blinov, J. R. Faeder, J. Yang, B. Goldstein, and W. S. Hlavacek, 'On-the-fly' or 'generate-first' modeling?, Nature Biotechnology, vol.170, issue.11, pp.1344-1345, 2005.
DOI : 10.1016/S0161-5890(02)00066-4

E. S. Blurock, Reaction: System for Modeling Chemical Reactions, Journal of Chemical Information and Modeling, vol.35, issue.3, pp.607-616, 1995.
DOI : 10.1021/ci00025a032

M. M. Boduszynski, Composition of heavy petroleums. 1. Molecular weight, hydrogen deficiency, and heteroatom concentration as a function of atmospheric equivalent boiling point up to 1400.degree.F (760.degree.C), Energy & Fuels 1, pp.2-11, 1987.
DOI : 10.1021/ef00001a001

M. M. Boduszynski, Composition of heavy petroleums. 2. Molecular characterization, Energy & Fuels, vol.2, issue.5, pp.597-613, 1988.
DOI : 10.1021/ef00011a001

J. Bonnardot, Modèlisation cinétique des réactions d'hydrotraitement par regroupement en familles chimiques, 1998.

R. Bounaceur, V. Warth, P. Marquaire, G. Scacchi, F. Domine et al., Modeling of hydrocarbons pyrolysis at low temperature. Automatic generation of free radicals mechanisms, Journal of Analytical and Applied Pyrolysis, vol.64, issue.1, pp.103-122, 2002.
DOI : 10.1016/S0165-2370(01)00173-5
URL : https://hal.archives-ouvertes.fr/hal-01168760

B. Bouyssiere, P. Leonhard, D. Profrock, F. Baco, L. García et al., Investigation of the sulfur speciation in petroleum products by capillary gas chromatography with ICP-collision cell-MS detection, J. Anal. At. Spectrom., vol.819, issue.5, pp.700-702, 2004.
DOI : 10.1039/B310449D

L. J. Broadbelt, S. M. Stark, and M. T. Klein, Computer Generated Pyrolysis Modeling: On-the-Fly Generation of Species, Reactions, and Rates, Industrial & Engineering Chemistry Research, vol.33, issue.4, pp.790-799, 1994.
DOI : 10.1021/ie00028a003

L. J. Broadbelt, M. T. Klein, B. D. Dean, and S. M. Andrews, Thermal degradation of aliphatic???aromatic polyamides: Kinetics of N,N???-Dihexylisophthalamide neat and in presence of copper lodide, Journal of Applied Polymer Science, vol.56, issue.7, pp.803-815, 1995.
DOI : 10.1002/app.1995.070560705

J. N. Brønsted, Acid and Basic Catalysis., Chemical Reviews, vol.5, issue.3, pp.231-338, 1928.
DOI : 10.1021/cr60019a001

J. N. Brønsted and K. J. Pedersen, Die katalytische Zersetzung des Nitramids und ihre physikalisch-chemische Bedeutung, Zeitschrift für Phys, pp.185-235, 1924.

J. K. Brown and W. R. Ladner, A Study on the Hydrogen Distribution in Coal-like Materials by High-Resolution Nuclear Magnetic Resonance Spectroscopy II: A Comparison with Infra- Red Measurement and the Conversion to Carbon Structure, Fuel, vol.39, pp.87-96, 1960.

L. G. Bruk, S. N. Gorodskii, A. V. Zeigarnik, R. E. Valdés-pérez, and O. N. Temkin, Oxidative carbonylation of phenylacetylene catalyzed by Pd(II) and Cu(I): Experimental tests of forty-one computer-generated mechanistic hypotheses, Journal of Molecular Catalysis A: Chemical, vol.130, issue.1-2, pp.1-2, 1998.
DOI : 10.1016/S1381-1169(97)00193-3

F. Buda, B. Heyberger, R. Fournet, P. A. Glaude, V. Warth et al., Modeling of the Gas-Phase Oxidation of Cyclohexane, Energy & Fuels, vol.20, issue.4, pp.1450-1459, 2006.
DOI : 10.1021/ef060090e

L. Bytautas and D. J. Klein, Chemical Combinatorics for Alkane-Isomer Enumeration and More, Journal of Chemical Information and Computer Sciences, vol.38, issue.6, 1998.
DOI : 10.1021/ci980095c

D. M. Campbell and M. T. Klein, Construction of a molecular representation of a complex feedstock by Monte Carlo and quadrature methods, Applied Catalysis A: General, vol.160, issue.1, pp.41-54, 1997.
DOI : 10.1016/S0926-860X(97)00123-3

D. M. Cantor, Nuclear magnetic resonance spectrometric determination of average molecular structure parameters for coal-derived liquids, Analytical Chemistry, vol.50, issue.8, pp.1185-1187, 1978.
DOI : 10.1021/ac50030a044

A. Cayley, Ueber die analytischen Figuren, welche in der Mathematik B??ume genannt werden und ihre Anwendung auf die Theorie chemischer Verbindungen, Berichte der deutschen chemischen Gesellschaft, vol.8, issue.2, pp.1056-1059, 1875.
DOI : 10.1002/cber.18750080252

N. B. Chapman and J. Shorter, Correlation analyses in chemistry: Recent advances, Plenum Kinetic Modeling of Vacuum Gas Oil Hydrotreatment using a Molecular Reconstruction Approach, Oil Gas Sci. Technol. ? Rev. d'IFP Energies Nouvelles, vol.66, issue.3, pp.479-490, 1978.

J. C. Chavarría-hernández, J. Ramírez, H. Gonzalez, and M. A. Baltanas, Modelling of n-Hexadecane Hydroisomerization and Hydrocracking Reactions on a Mo/H Beta-Alumina Bi-Functional Catalyst Using the Single Event Concept, Catal. Today, vol.98, pp.1-2, 2004.

J. C. Chavarría-hernández, J. Ramírez, and M. A. Baltanas, Single-Event Lumped-Parameter Hybrid (SELPH) Model for, 2008.

J. C. Chavarría-hernández and J. Ramírez, Modeling Ideal and Nonideal Hydrocracking of Paraffins Using the Single-Event Lumped Parameter Hybrid (SELPH) Model, Industrial & Engineering Chemistry Research, vol.48, issue.3, 2009.
DOI : 10.1021/ie800639n

C. Chevalier, J. Warnatz, and H. Melenk, Automatic Generation of Reaction Mechanisms for the Description of the Oxidation of Higher Hydrocarbons, Berichte der Bunsengesellschaft f??r physikalische Chemie, vol.2, issue.11, pp.1362-1367, 1990.
DOI : 10.1002/bbpc.199000033

C. Chevalier, W. J. Pitz, J. Warnatz, C. K. Westbrook, and H. Melenk, Hydrocarbon ignition: Automatic generation of reaction mechanisms and applications to modeling of engine knock, Proc. Combust. Inst, pp.1362-1367, 1992.
DOI : 10.1016/S0082-0784(06)80016-0

S. J. Chinnick, D. L. Baulch, and P. B. Ayscough, An expert system for hydrocarbon pyrolysis reactions, Chemometrics and Intelligent Laboratory Systems, vol.5, issue.1, pp.39-52, 1988.
DOI : 10.1016/0169-7439(88)80125-4

M. Martens, J. A. Marin, and G. B. , Synergy between Shape Selective and Non-Shape Selective Bifunctional Zeolites Modelled via the Single-Event MicroKinetic (SEMK) Methodology, 2010.

G. Christensen, M. R. Apelian, K. J. Hickey, and S. B. Jaffe, Future directions in modeling the FCC process: An emphasis on product quality, Chemical Engineering Science, vol.54, issue.13-14, pp.2753-2764, 1999.
DOI : 10.1016/S0009-2509(99)00002-0

P. J. Clymans and G. F. Froment, Computer-generation of reaction paths and rate equations in the thermal cracking of normal and branched paraffins, Computers & Chemical Engineering, vol.8, issue.2, pp.137-142, 1984.
DOI : 10.1016/0098-1354(84)87020-9

H. Cochegrue, P. Gauthier, J. J. Verstraete, K. Surla, D. Guillaume et al., Reduction of Single Event Kinetic Models by Rigorous Relumping: Application to Catalytic Reforming, Oil & Gas Science and Technology ??? Revue d???IFP Energies nouvelles, vol.66, issue.3, pp.367-397, 2011.
DOI : 10.2516/ogst/2011122

G. M. Côme, V. Warth, P. A. Glaude, R. Fournet, F. Battin-leclerc et al., Computer-Aided Design of Gas-Phase Oxidation Mechanisms. Application to Modeling of n-Heptane and Iso-Octane Oxidation, th Int. Symposium on Combustion, Symposium (International) on Combustion 26, pp.755-762, 1996.

K. A. Connors, Chemical Kinetics: The Study of Reaction Rates in Solution, 1990.

L. Constantinou and R. Gani, New group contribution method for estimating properties of pure compounds, AIChE Journal, vol.40, issue.10, pp.1697-1710, 1994.
DOI : 10.1002/aic.690401011

P. Danial-fortain, Étude de la réactivité des résidus pétroliers en hydroconversion, 2010.

P. Danial-fortain, T. Gauthier, I. Merdrignac, and H. Budzinski, Reactivity study of Athabasca vacuum residue in hydroconversion conditions, Catalysis Today, vol.150, issue.3-4, pp.255-263, 2010.
DOI : 10.1016/j.cattod.2009.10.002

T. E. Daubert and R. P. Danner, Physical and Thermodynamic Properties of Pure Compounds: Data Compilation, Hemisphere, 1989.

D. Bruycker, R. Pyl, S. P. Reyniers, M. F. Van-geem, K. M. Marin et al., Microkinetic model for the pyrolysis of methyl esters: From model compound to industrial biodiesel, AIChE Journal, vol.34, issue.177, pp.4309-4322, 2015.
DOI : 10.1002/aic.14953

L. P. De-oliveira, Développement d'une méthodologie de modélisation cinétique de procédés de raffinage traitant les charges lourdes, 2013.

L. P. De-oliveira, J. J. Verstraete, and M. Kolb, A Monte Carlo modeling methodology for the simulation of hydrotreating processes, Chemical Engineering Journal, vol.207, issue.208, pp.207-208, 2012.
DOI : 10.1016/j.cej.2012.05.039

L. P. De-oliveira, T. Vazquez, A. Verstraete, J. J. Kolb, and M. , Molecular Reconstruction of Petroleum Fractions: Application to Vacuum Residues from Different Origins, Energy & Fuels, vol.27, issue.7, pp.3622-3641, 2013.
DOI : 10.1021/ef300768u

L. P. De-oliveira, J. J. Verstraete, and M. Kolb, Molecule-based kinetic modeling by Monte Carlo methods for heavy petroleum conversion, Science China Chemistry, vol.62, issue.208, pp.1608-1622, 2013.
DOI : 10.1007/s11426-013-4989-3

L. P. De-oliveira, J. J. Verstraete, and M. Kolb, Development of a General Modelling Methodology for Vacuum Residue Hydroconversion , Oil & Gas Science and Technology ? Revue IFP Energies nouvelles 68, pp.1027-1038, 2013.

L. P. De-oliveira, J. J. Verstraete, and M. Kolb, Simulating vacuum residue hydroconversion by means of Monte-Carlo techniques, Catalysis Today, vol.220, issue.222, pp.220-222, 2014.
DOI : 10.1016/j.cattod.2013.08.011

M. Dente, S. Pierucci, E. Ranzi, and G. Bussani, new improvements in modeling kinetic schemes for hydrocarbons pyrolysis reactors, Chemical Engineering Science, vol.47, issue.9-11, pp.2629-2634, 1992.
DOI : 10.1016/0009-2509(92)87104-X

G. A. Depauw and G. F. Froment, Molecular analysis of the sulphur components in a light cycle oil of a catalytic cracking unit by gas chromatography with mass spectrometric and atomic emission detection, Journal of Chromatography A, vol.761, issue.1-2, pp.231-247, 1997.
DOI : 10.1016/S0021-9673(96)00819-9

N. V. Dewachtere, F. Santaella, and G. F. Froment, Application of a single-event kinetic model in the simulation of an industrial riser reactor for the catalytic cracking of vacuum gas oil, Chemical Engineering Science, vol.54, issue.15-16, pp.15-16, 1999.
DOI : 10.1016/S0009-2509(98)00518-1

M. J. Dewitt, D. J. Dooling, and L. J. Broadbelt, Computer Generation of Reaction Mechanisms Using Quantitative Rate Information: Application to Long-Chain Hydrocarbon Pyrolysis, 2000.

E. M. Dickinson, Structural comparison of petroleum fractions using proton and 13C n.m.r. spectroscopy, Fuel, vol.59, issue.5, pp.290-294, 1980.
DOI : 10.1016/0016-2361(80)90211-2

T. Dutriez, M. Courtiade, D. Thiebaut, H. Dulot, F. Bertoncini et al., High-temperature two-dimensional gas chromatography of hydrocarbons up to nC60 for analysis of vacuum gas oils, Journal of Chromatography A, vol.1216, issue.14, pp.2905-2912, 2009.
DOI : 10.1016/j.chroma.2008.11.065

T. Dutriez, M. Courtiade, D. Thiebaut, H. Dulot, and M. C. Hennion, Improved hydrocarbons analysis of heavy petroleum fractions by high temperature comprehensive two-dimensional gas chromatography, Fuel, vol.89, issue.9, pp.2338-2345, 2010.
DOI : 10.1016/j.fuel.2009.11.041

T. Dutriez, J. Borras, M. Courtiade, D. Thiebaut, H. Dulot et al., Challenge in the speciation of nitrogen-containing compounds in heavy petroleum fractions by high temperature comprehensive two-dimensional gas chromatography, Journal of Chromatography A, vol.1218, issue.21, pp.3190-3199, 1218.
DOI : 10.1016/j.chroma.2010.10.056

I. Dzidic, M. D. Balicki, I. A. Rhodes, and H. V. Hart, Identification and Quantification of Nitrogen and Sulfur Compounds in Catalytically Cracked Heavy Gas Oils by Isobutane, J. Chromatogr, 1988.

M. G. Evans and M. Polanyi, Some applications of the transition state method to the calculation of reaction velocities, especially in solution, Transactions of the Faraday Society, vol.31, pp.875-894, 1935.
DOI : 10.1039/tf9353100875

M. G. Evans and M. Polanyi, Further considerations on the thermodynamics of chemical equilibria and reaction rates, Transactions of the Faraday Society, vol.32, pp.1333-1360, 1936.
DOI : 10.1039/tf9363201333

M. G. Evans and M. Polanyi, Inertia and driving force of chemical reactions, Transactions of the Faraday Society, vol.34, pp.11-24, 1938.
DOI : 10.1039/tf9383400011

J. R. Faeder, W. S. Hlavecek, I. Reischl, M. L. Blinov, H. Metzger et al., Investigation of Early Events in Fc??RI-Mediated Signaling Using a Detailed Mathematical Model, The Journal of Immunology, vol.170, issue.7, pp.3769-3781, 2003.
DOI : 10.4049/jimmunol.170.7.3769

J. R. Faeder, M. L. Blinov, B. Goldstein, and W. S. Hlavacek, Rule-based modeling of biochemical networks, Complexity, vol.1, issue.4, pp.22-41, 2005.
DOI : 10.1002/cplx.20074

A. Fafet, J. Bonnard, and F. Prigent, New Developments in Mass Spectrometry for Group-Type Analysis of Petroleum Cuts (First Part), Oil & Gas Science and Technology, vol.54, issue.4, pp.439-452, 1999.
DOI : 10.2516/ogst:1999039

A. Fafet, J. Bonnard, and F. Prigent, New Developments in Mass Spectrometry for Group-Type Analysis of Petroleum Cuts (Second Part), Oil & Gas Science and Technology, vol.54, issue.4, pp.453-462, 1999.
DOI : 10.2516/ogst:1999039b

J. Faulon, Stochastic Generator of Chemical Structure. 1. Application to the Structure Elucidation of Large Molecules, Journal of Chemical Information and Modeling, vol.34, issue.5, 1994.
DOI : 10.1021/ci00021a031

J. Faulon and A. G. Sault, Stochastic Generator of Chemical Structure. 3. Reaction Network Generation, Journal of Chemical Information and Computer Sciences, vol.41, issue.4, pp.894-908, 2001.
DOI : 10.1021/ci000029m

J. Faulon, D. P. Visco, and D. Roe, Enumerating Molecules, Reviews in Computational Chemistry, 2005.
DOI : 10.1002/0471720895.ch3

W. Feng, E. Vynckier, and G. F. Froment, Single event kinetics of catalytic cracking, Industrial & Engineering Chemistry Research, vol.32, issue.12, pp.2997-3005, 1993.
DOI : 10.1021/ie00024a007

C. Ferreira, Modélisation de l'hydrotraitement de résidus pétroliers en lit fixe. Étude de la réactivité de charges, 2009.

C. Ferreira, J. Marques, M. Tayakout-fayolle, I. Guibard, F. Lemos et al., Modeling residue hydrotreating, Chemical Engineering Science, vol.65, issue.1, pp.322-329, 2010.
DOI : 10.1016/j.ces.2009.06.062

C. Ferreira, M. Tayakout-fayolle, I. Guibard, and F. Lemos, Hydrodesulfurization and hydrodemetallization of different origin vacuum residues: New modeling approach, Fuel, vol.129, pp.267-277, 2014.
DOI : 10.1016/j.fuel.2014.03.056
URL : https://hal.archives-ouvertes.fr/hal-01005691

V. Fierro, J. L. Duplan, J. J. Verstraete, Y. Schuurman, and C. Mirodatos, A non-stationary kinetics approach for the determination of the kinetic parameters of the protolytic cracking of methylcyclohexane , in Reaction kinetics and the development of catalytic processes, Studies in Surface Science and Catalysis, pp.341-348, 2001.

V. Fierro, Y. Schuurman, C. Mirodatos, J. L. Duplan, and J. J. Verstraete, Study of the cracking reaction of linear and branched hexanes under protolytic conditions by nonstationary kinetics, Chemical Engineering Journal, vol.90, pp.1-2, 2002.
URL : https://hal.archives-ouvertes.fr/hal-00007267

S. D. Finley, L. J. Broadbelt, and V. Hatzimanikatis, Computational framework for predictive biodegradation, Biotechnology and Bioengineering, vol.31, issue.5, pp.1086-1097, 2009.
DOI : 10.1002/bit.22489

I. Fischer and P. Fischer, Analysis of high-boiling petroleum streams by high-resolution mass spectrometry, Talanta, vol.21, issue.8, pp.867-875, 1974.
DOI : 10.1016/0039-9140(74)80224-9

E. Fontain and K. Reitsam, The generation of reaction networks with RAIN. 1. The reaction generator, Journal of Chemical Information and Modeling, vol.31, issue.1, pp.96-101, 1991.
DOI : 10.1021/ci00001a017

M. Frenklach, Modeling of Large Reaction Systems, Complex Chemical Reaction Systems, Mathematical Modelling and Simulation, Series in Chemical Physics, pp.2-16, 1987.

G. F. Froment, Fundamental Kinetic Modeling of Complex Processes, A, pp.77-100, 1991.
DOI : 10.1007/978-1-4684-6530-3_5

G. F. Froment, Kinetic modeling of acid-catalyzed oil refining processes, Catalysis Today, vol.52, issue.2-3, pp.153-163, 1999.
DOI : 10.1016/S0920-5861(99)00073-5

G. F. Froment, Single Event Kinetic Modeling of Complex Catalytic Processes, Catalysis Reviews, vol.31, issue.1, pp.83-124, 2005.
DOI : 10.1016/S0009-2509(99)00006-8

G. F. Froment, G. A. Depauw, and V. Vanrysselberghe, Kinetic Modeling and Reactor Simulation in Hydrodesulfurization of Oil Fractions, Industrial & Engineering Chemistry Research, vol.33, issue.12, pp.2975-2988, 1994.
DOI : 10.1021/ie00036a012

P. Gaffuri, T. Faravelli, E. Ranzi, N. P. Cernansky, D. Miller et al., Comprehensive kinetic model for the low temperature oxidation of hydrocarbons, AIChE Journal, vol.43, issue.5, pp.1278-1286, 1997.
DOI : 10.1002/aic.690430516

T. Gauthier, J. P. Heraud, S. Kressmann, and J. J. Verstraete, Impact of vaporization in a residue hydroconversion process, Chemical Engineering Science, vol.62, issue.18-20, pp.18-20, 2007.
DOI : 10.1016/j.ces.2006.12.086

T. Gauthier, P. Danial-fortain, I. Merdrignac, I. Guibard, and A. A. Quoineaud, Studies on the evolution of asphaltene structure during hydroconversion of petroleum residues, Catalysis Today, vol.130, issue.2-4, pp.429-438, 2008.
DOI : 10.1016/j.cattod.2007.10.005

J. C. Giddings, Concepts and comparisons in multidimensional separation, Journal of High Resolution Chromatography, vol.255, issue.5, pp.319-323, 1987.
DOI : 10.1002/jhrc.1240100517

D. T. Gillespie, A general method for numerically simulating the stochastic time evolution of coupled chemical reactions, Journal of Computational Physics, vol.22, issue.4, pp.403-434, 1976.
DOI : 10.1016/0021-9991(76)90041-3

P. A. Glaude, V. Warth, R. Fournet, F. Battin-leclerc, G. M. Côme et al., Modelling of n-Heptane and Iso-Octane Gas Phase Oxidation at Low Temperature by using Computer-Aided Designed Mechanisms, Bull. Soc. Chim. Belg, vol.106, issue.6, pp.343-348, 1997.

P. A. Glaude, V. Warth, R. Fournet, F. Battin-leclerc, G. M. Côme et al., Modeling of the oxidation ofn-octane andn-decane using an automatic generation of mechanisms, International Journal of Chemical Kinetics, vol.93, issue.12, pp.949-959, 1998.
DOI : 10.1002/(SICI)1097-4601(1998)30:12<949::AID-KIN10>3.0.CO;2-G

W. H. Green, P. I. Barton, B. Bhattacharjee, D. M. Matheu, D. A. Schwer et al., Computer Construction of Detailed Chemical Kinetic Models for Gas-Phase Reactors, Industrial & Engineering Chemistry Research, vol.40, issue.23, pp.5362-5370, 2001.
DOI : 10.1021/ie001088s

J. M. Grenda, I. P. Androulakis, A. M. Dean, and W. H. Green, Application of Computational Kinetic Mechanism Generation to Model the Autocatalytic Pyrolysis of Methane, Industrial & Engineering Chemistry Research, vol.42, issue.5, pp.1000-1010, 2003.
DOI : 10.1021/ie020581w

D. Guillaume, Network Generation of Oligomerization Reactions:?? Principles, Industrial & Engineering Chemistry Research, vol.45, issue.13, pp.4554-4557, 2006.
DOI : 10.1021/ie0510019

D. Guillaume, K. Surla, and P. Galtier, From single events theory to molecular kinetics???application to industrial process modelling, Chemical Engineering Science, vol.58, issue.21, pp.4861-4869, 2003.
DOI : 10.1016/j.ces.2002.12.004

D. Guillaume, K. Surla, and P. Galtier, Single Events Modelling. Part I: Review, Communication at ECCE4 -4th European Congress of Chemical Engineering, Granada (Spain), 2003.

D. Guillaume, E. Valéry, K. Surla, P. Galtier, J. Verstraete et al., Single Events Modelling, Part II: Extension to Large Networks, Communication at ECCE4 -4th European Congress of Chemical Engineering, Granada (Spain), 2003.

D. Guillaume, E. Valéry, J. J. Verstraete, K. Surla, P. Galtier et al., Single Event Kinetic Modelling without Explicit Generation of Large Networks: Application to Hydrocracking of Long Paraffins, Oil & Gas Science and Technology ??? Revue d???IFP Energies nouvelles, vol.66, issue.3, pp.399-422, 2011.
DOI : 10.2516/ogst/2011118

L. P. Hammett, The Effect of Structure upon the Reactions of Organic Compounds. Benzene Derivatives, Journal of the American Chemical Society, vol.59, issue.1, pp.96-103, 1937.
DOI : 10.1021/ja01280a022

V. Hatzimanikatis, C. H. Li, J. A. Ionita, and L. J. Broadbelt, Metabolic networks: enzyme function and metabolite structure, Current Opinion in Structural Biology, vol.14, issue.3, pp.300-306, 2004.
DOI : 10.1016/j.sbi.2004.04.004

V. Hatzimanikatis, C. H. Li, J. A. Ionita, C. S. Henry, M. D. Jankowski et al., Exploring the diversity of complex metabolic networks, ) Exploring the Diversity of Complex Metabolic Networks, pp.1603-1609, 2005.
DOI : 10.1093/bioinformatics/bti213

F. X. Haulle, Modélisation cinétique de l'hydrotraitement en lit fixe des résidus pétrolièrs : Étude de la réactivité des composés soufrés, 2002.

J. B. Hendrickson and C. A. Parks, Generation and enumeration of carbon skeletons, Journal of Chemical Information and Modeling, vol.31, issue.1, pp.101-107, 1991.
DOI : 10.1021/ci00001a018

C. S. Henry, L. J. Broadbelt, and V. Hatzimanikatis, Thermodynamics-Based Metabolic Flux Analysis, Biophysical Journal, vol.92, issue.5, pp.1792-1805, 2007.
DOI : 10.1529/biophysj.106.093138
URL : http://doi.org/10.1529/biophysj.106.093138

C. S. Henry, L. J. Broadbelt, and V. Hatzimanikatis, Discovery and analysis of novel metabolic pathways for the biosynthesis of industrial chemicals: 3-hydroxypropanoate, Biotechnology and Bioengineering, vol.106, issue.3, pp.462-473, 2010.
DOI : 10.1002/bit.22673

B. Heyberger, F. Battin-leclerc, V. Warth, R. Fournet, G. M. Come et al., Comprehensive mechanism for the gas-phase oxidation of propene, Combustion and Flame, vol.126, issue.4, pp.1780-1802, 2001.
DOI : 10.1016/S0010-2180(01)00288-7

A. Hill, J. Tomshine, E. Wedding, V. Sotirpolous, and Y. Kaznessis, SynBioSS: the synthetic biology modeling suite, Bioinformatics, vol.24, issue.21, pp.2551-2553, 2008.
DOI : 10.1093/bioinformatics/btn468

L. P. Hillewaert, J. L. Dierickx, and G. F. Froment, Computer generation of reaction schemes and rate equations for thermal cracking, AIChE Journal, vol.34, issue.1, pp.17-24, 1988.
DOI : 10.1002/aic.690340104

A. C. Hindmarsch, LSODE and LSODI, Two New Initial Value Ordinary Differential Equation Solvers, A.C.M. Signum Newsletter, vol.15, issue.4, pp.19-21, 1980.

A. Hindmarsch, ODEPACK, a Systematized Collection of ODE Solvers, IMACS, pp.55-64, 1983.

E. Hirsch and K. H. Altgelt, Integrated structural analysis. Method for the determination of average structural parameters of petroleum heavy ends, Analytical Chemistry, vol.42, issue.12, pp.1330-1339, 1970.
DOI : 10.1021/ac60294a005

C. Hognon, Y. Simon, and P. Marquaire, Hydrogen Production by Homogeneous Partial Oxidation of Propane, Energy & Fuels, vol.26, issue.3, pp.1496-1508, 2012.
DOI : 10.1021/ef201938t
URL : https://hal.archives-ouvertes.fr/hal-00693221

G. Hou and M. T. Klein, Molecular Modeling of Gas Oil Hydrodesulfurization, Abstracts of Papers of the, pp.610-611, 1999.

D. Hudebine, Reconstruction moléculaire de coupes pétrolières, 2003.

D. Hudebine and J. J. Verstraete, Molecular Reconstruction of LCO Gas Oils from Overall Petroleum Analyses, 2004.

D. Hudebine and J. J. Verstraete, Reconstruction of Petroleum Feedstocks by Entropy Maximization. Application to FCC Gasolines, Oil & Gas Science and Technology ??? Revue d???IFP Energies nouvelles, vol.66, issue.3, pp.437-460, 2011.
DOI : 10.2516/ogst/2011110

D. Hudebine, J. J. Verstraete, and T. Chapus, Statistical Reconstruction of Gas Oil Cuts, Oil & Gas Science and Technology ??? Revue d???IFP Energies nouvelles, vol.66, issue.3, pp.461-477, 2011.
DOI : 10.2516/ogst/2009047

W. D. Ihlenfeldt and J. Gasteiger, Computer-Assisted Planning of Organic Syntheses: The Second Generation of Programs, Angewandte Chemie International Edition in English, vol.34, issue.2324, pp.23-24, 1996.
DOI : 10.1002/anie.199526131

S. D. Iyer, P. V. Joshi, and M. T. Klein, Automated Model Building and Modeling of Alcohol Oxidation in High Temperature Water, Environmental Progress 17, pp.221-233, 1998.

S. M. Jacob, B. Gross, S. E. Voltz, and V. W. Weekman, A lumping and reaction scheme for catalytic cracking, AIChE Journal, vol.22, issue.4, pp.701-713, 1976.
DOI : 10.1002/aic.690220412

S. B. Jaffe, H. Freund, and W. N. Olmstead, Extension of Structure-Oriented Lumping to Vacuum Residua, Industrial & Engineering Chemistry Research, vol.44, issue.26, pp.9840-9852, 2005.
DOI : 10.1021/ie058048e

F. Jin and G. F. Froment, Automatic Generation of Reaction Networks for Complex Processes, Computers and Applied Chemistry, vol.30, issue.1, pp.1-7, 2013.

K. G. Joback and R. C. Reid, ESTIMATION OF PURE-COMPONENT PROPERTIES FROM GROUP-CONTRIBUTIONS, Chemical Engineering Communications, vol.4, issue.1-6, pp.233-243, 1987.
DOI : 10.1080/00986448708960487

N. G. Johansen, L. S. Ettre, and R. L. Miller, Quantitative Analysis of Hydrocarbons by Structural Group Type in Gasolines and Distillates, Journal of Chromatography A, vol.256, pp.393-417, 1983.
DOI : 10.1016/S0021-9673(01)88258-3

P. V. Joshi, Molecular and Mechanistic Modeling of Complex Process Chemistries, 1998.

P. V. Joshi, H. Freund, and M. T. Klein, Directed Kinetic Model Building:?? Seeding as a Model Reduction Tool, Energy & Fuels, vol.13, issue.4, pp.877-880, 1999.
DOI : 10.1021/ef980259r

P. V. Joshi, S. D. Iyer, and M. T. Klein, Computer assisted modeling of gas oil Fluid Catalytic Cracking (FCC), Preprints, Division of Petroleum Chemistry, vol.42, issue.3, pp.537-680, 1998.

A. Karaba, P. Zamostny, J. Lederer, and Z. Belohlav, Generalized Model of Hydrocarbons Pyrolysis Using Automated Reactions Network Generation, Industrial & Engineering Chemistry Research, vol.52, issue.44, pp.15407-15416, 2013.
DOI : 10.1021/ie4006657

S. Katare, J. M. Caruthers, W. N. Delgass, and V. Venkatasubramanian, An Intelligent System for Reaction Kinetic Modeling and Catalyst Design, Industrial & Engineering Chemistry Research, vol.43, issue.14, pp.3484-3512, 2004.
DOI : 10.1021/ie034067h

M. T. Klein, G. Hou, R. J. Quann, W. Wei, K. H. Liao et al., BioMOL: A Computer-Assisted Biological Modeling Tool for Complex Chemical Mixtures and Biological Processes at the Molecular Level, Computer-Assisted Biological Modeling of Complex Chemical Mixtures and Biological Processes at the Molecular Level, pp.1025-1029, 2002.
DOI : 10.1289/ehp.02110s61025

M. T. Klein, G. Hou, R. J. Bertolacini, L. J. Broadbelt, and A. Kumar, Molecular Modeling in Heavy Hydrocarbon Conversions, 2006.
DOI : 10.1201/9781420030617

D. J. Klinke and L. J. Broadbelt, Construction of a Mechanistic Model of Fischer-Tropsch Synthesis on Ni(111) and Co(0001) Surfaces, Chem. Eng. Sci, vol.54, pp.15-16, 1999.

S. A. Knight, Analysis of Aromatic Petroleum Fractions by Means of Absorption Mode Carbon-13 NMR Spectroscopy, 1967.

S. C. Korre, Quantitative structure/Reactivity correlations as a reaction engineering tool: Applications to hydrocracking of polynuclear aromatics, 1994.

I. Kowalewski, M. Vandenbroucke, A. Y. Huc, M. J. Taylor, and J. L. Faulon, Preliminary Results on Molecular Modeling of Asphaltenes Using Structure Elucidation Programs in Conjunction with Molecular Simulation Programs, Energy & Fuels, vol.10, issue.1, pp.97-107, 1996.
DOI : 10.1021/ef950106t

T. M. Kruse, O. S. Woo, and L. J. Broadbelt, Detailed mechanistic modeling of polymer degradation: application to polystyrene, Chemical Engineering Science, vol.56, issue.3, pp.971-979, 2001.
DOI : 10.1016/S0009-2509(00)00312-2

T. M. Kruse, O. S. Woo, H. W. Wong, S. S. Kahn, and L. J. Broadbelt, Mechanistic Modeling of Polymer Degradation:?? A Comprehensive Study of Polystyrene, Macromolecules, vol.35, issue.20, pp.7830-7844, 2002.
DOI : 10.1021/ma020490a

T. M. Kruse, H. W. Wong, and L. J. Broadbelt, Mechanistic Modeling of Polymer Pyrolysis:?? Polypropylene, Macromolecules, vol.36, issue.25, pp.9594-9607, 2003.
DOI : 10.1021/ma030322y

H. Kumar and G. F. Froment, A Generalized Mechanistic Kinetic Model for the Hydroisomerization and Hydrocracking of Long-Chain Paraffins, Industrial & Engineering Chemistry Research, vol.46, issue.12, pp.4075-4090, 2007.
DOI : 10.1021/ie060957w

H. Kumar and G. F. Froment, Mechanistic Kinetic Modeling of the Hydrocracking of Complex Feedstocks, such as Vacuum Gas Oils, Industrial & Engineering Chemistry Research, vol.46, issue.18, pp.5881-5897, 2007.
DOI : 10.1021/ie0704290

P. Kumar, J. W. Thybaut, S. Svelle, U. Olsbye, and G. B. Marin, Single-Event Microkinetics for Methanol to Olefins on H-ZSM-5, Industrial & Engineering Chemistry Research, vol.52, issue.4, pp.1491-1507, 2013.
DOI : 10.1021/ie301542c

P. Kumar, J. W. Thybaut, S. Teketel, S. Svelle, P. Beato et al., Single-Event MicroKinetics (SEMK) for Methanol to Hydrocarbons (MTH) on H-ZSM-23, 2013b) Single-Event MicroKinetics (SEMK) for Methanol to Hydrocarbons (MTH) on H-ZSM-23, pp.224-232
DOI : 10.1016/j.cattod.2013.02.017

L. Narasimhan, C. S. Thybaut, J. W. Marin, G. B. Martens, J. A. Denayer et al., Pore mouth physisorption of alkanes on ZSM-22: estimation of physisorption enthalpies and entropies by additivity method, Journal of Catalysis, vol.218, issue.1, pp.135-147, 2003.
DOI : 10.1016/S0021-9517(03)00069-1

L. Narasimhan, C. S. Thybaut, J. W. Marin, G. B. Jacobs, P. A. Martens et al., Kinetic modeling of pore mouth catalysis in the hydroconversion of n-octane on Pt-H-ZSM-22, Journal of Catalysis, vol.220, issue.2, pp.399-413, 2003.
DOI : 10.1016/S0021-9517(03)00281-1

L. Narasimhan, C. S. Thybaut, J. W. Marin, G. B. Denayer, J. F. Baron et al., Relumped Single- Event Microkinetic Model for Alkane Hydrocracking on Shape- Selective Catalysts: Catalysis on ZSM-22 Pore Mouths, Bridge Acid Sites and Micropores Chemical Engineering Science, vol.59, pp.22-23, 2004.

L. Narasimhan, C. S. Thybaut, J. W. Martens, J. A. Jacobs, P. A. Denayer et al., A Unified Single-Event Microkinetic Model for Alkane Hydroconversion in Different Aggregation States on Pt/H???USY-Zeolites, The Journal of Physical Chemistry B, vol.110, issue.13, pp.6750-6758, 2006.
DOI : 10.1021/jp054981j

L. Narasimhan, C. S. Thybaut, J. W. Denayer, J. F. Baron, G. V. Jacobs et al., Aggregation State Effects in Shape-Selective Hydroconversion, Industrial & Engineering Chemistry Research, vol.46, issue.25, 2007.
DOI : 10.1021/ie070788v

L. Lannic and K. , Désulfuration profonde de résidus pétroliers. Élaboration d'un modèle cinétique, 2006.

S. E. Levine and L. J. Broadbelt, Detailed mechanistic modeling of high-density polyethylene pyrolysis: Low molecular weight product evolution, Polymer Degradation and Stability, vol.94, issue.5, pp.810-822, 2009.
DOI : 10.1016/j.polymdegradstab.2009.01.031

G. Li and H. Rabitz, A general analysis of exact lumping in chemical kinetics, Chemical Engineering Science, vol.44, issue.6, pp.1413-1430, 1989.
DOI : 10.1016/0009-2509(89)85014-6

C. Li, C. S. Henry, M. D. Jankowski, J. A. Ionita, V. Hatzimanikatis et al., Computational discovery of biochemical routes to specialty chemicals, Chemical Engineering Science, vol.59, issue.22-23, pp.5051-5060, 2004.
DOI : 10.1016/j.ces.2004.09.021

C. Libanati, Monte Carlo Simulation of Complex Reactive Macromolecular Systems, 1992.

D. K. Liguras and D. T. Allen, Structural models for catalytic cracking. 1. Model compound reactions, Industrial & Engineering Chemistry Research, vol.28, issue.6, pp.665-673, 1989.
DOI : 10.1021/ie00090a004

P. J. Linstrom and W. G. Mallard, NIST Chemistry WebBook, NIST Standard Reference Database Number 69, National Institute of Standards and Technology, 2015.

L. Abelairas, M. De-oliveira, L. P. Verstraete, and J. J. , Application of Monte Carlo techniques to LCO gas oil hydrotreating: Molecular reconstruction and kinetic modelling, Catalysis Today, vol.271, pp.188-198, 2016.
DOI : 10.1016/j.cattod.2016.02.041
URL : https://hal.archives-ouvertes.fr/hal-01338408

L. García and C. , Analyse de la réactivité des composés soufrés dans les coupes pétrolières : Cinétique et modélisation de l'hydrotraitement, 2000.

L. García, C. Becchi, M. Grenier-loustalot, M. F. Païsse, O. Szymanski et al., Analysis of Aromatic Sulfur Compounds in Gas Oils Using GC with Sulfur Chemiluminescence Detection and High-Resolution MS, Analytical Chemistry, vol.74, issue.15, pp.3849-3857, 2002.
DOI : 10.1021/ac011190e

L. García, C. Roy-auberger, M. Chapus, T. Baco, and F. , Analysis and kinetic modeling in ULSD hydrotreating, Abstr. Pap. Am. Chem. Soc, vol.226, p.558, 2003.

L. García, C. Hudebine, D. Schweitzer, J. Verstraete, J. J. Ferré et al., In-depth modeling of gas oil hydrotreating: From feedstock reconstruction to reactor stability analysis, Catalysis Today, vol.150, issue.3-4, pp.279-299, 2010.
DOI : 10.1016/j.cattod.2009.08.002

L. Blanco, G. Thybaut, J. W. Surla, K. Galtier, P. Marin et al., Fischer-Tropsch Synthesis: Development of a Microkinetic Model for Metal Catalysis, Oil & Gas Science and Technology - Revue de l'IFP, vol.61, issue.4, pp.489-496, 2006.
DOI : 10.2516/ogst:2006026a

L. Blanco, G. Thybaut, J. W. Surla, K. Galtier, P. Marin et al., Single-Event Microkinetic Model for Fischer???Tropsch Synthesis on Iron-Based Catalysts, Industrial & Engineering Chemistry Research, vol.47, issue.16, pp.5879-5891, 2008.
DOI : 10.1021/ie071587u

L. Blanco, G. Surla, K. Thybaut, J. W. Marin, and G. B. , Extension of the Single-Event Methodology to Metal Catalysis: Application to Fischer-Tropsch Synthesis, Oil & Gas Science and Technology ??? Revue d???IFP Energies nouvelles, vol.66, issue.3, pp.423-435, 2011.
DOI : 10.2516/ogst/2009075

J. Magné-drisch, Cinétique des réactions d'hydrotraitement de distillats par décomposition en familles et par coupes étroites, 1995.

L. Mahe, T. Dutriez, M. Courtiade, D. Thiebaut, H. Dulot et al., Global approach for the selection of high temperature comprehensive two-dimensional gas chromatography experimental conditions and quantitative analysis in regards to, 2011.

R. A. Marcus, Theoretical relations among rate constants, barriers, and Broensted slopes of chemical reactions, The Journal of Physical Chemistry, vol.72, issue.3, pp.891-899, 1968.
DOI : 10.1021/j100849a019

J. Marrero-morejón and E. Pardillo-fontdevila, Estimation of pure compound properties using group-interaction contributions, AIChE Journal, vol.11, issue.3, pp.615-621, 1999.
DOI : 10.1002/aic.690450318

G. G. Martens and G. F. Froment, Kinetic modeling of paraffins hydrocracking based upon elementary steps and the single event concept, Reaction Kinetics and the Development of Catalytic Processes, pp.333-340, 1999.
DOI : 10.1016/S0167-2991(99)80164-5

G. G. Martens, G. B. Marin, J. A. Martens, P. A. Jacobs, and G. V. Baron, A Fundamental Kinetic Model for Hydrocracking of C8 to C12 Alkanes on Pt/US???Y Zeolites, Journal of Catalysis, vol.195, issue.2, pp.253-267, 2000.
DOI : 10.1006/jcat.2000.2993

G. G. Martens and G. B. Marin, Kinetics for hydrocracking based on structural classes: Model development and application, AIChE Journal, vol.1, issue.7, pp.1607-1622, 2001.
DOI : 10.1002/aic.690470713

G. G. Martens, J. W. Thybaut, and G. B. Marin, Single-Event Rate Parameters for the Hydrocracking of Cycloalkanes on Pt/US-Y Zeolites, Industrial & Engineering Chemistry Research, vol.40, issue.8, pp.1832-1844, 2001.
DOI : 10.1021/ie000799n

J. M. Martinis and G. F. Froment, Alkylation on Solid Acids, 2006.

D. M. Matheu, T. A. Lada, W. H. Green, D. A. Grenda, and J. M. , Rate-based screening of pressure-dependent reaction networks, Computer Physics Communications, vol.138, issue.3, pp.237-249, 2001.
DOI : 10.1016/S0010-4655(01)00237-5

D. M. Matheu, W. H. Green, and J. M. Grenda, Capturing pressure-dependence in automated mechanism generation: Reactions through cycloalkyl intermediates, International Journal of Chemical Kinetics, vol.105, issue.3, pp.95-119, 2003.
DOI : 10.1002/kin.10106

D. M. Matheu, A. M. Dean, J. M. Grenda, and W. H. Green, Mechanism Generation with Integrated Pressure Dependence:?? A New Model for Methane Pyrolysis, The Journal of Physical Chemistry A, vol.107, issue.41, pp.8552-8565, 2003.
DOI : 10.1021/jp0345957

A. N. Mayeno, R. S. Yang, and B. Reisfeld, Biochemical Reaction Network Modeling:?? Predicting Metabolism of Organic Chemical Mixtures, Environmental Science & Technology, vol.39, issue.14, pp.5363-5371, 2005.
DOI : 10.1021/es0479991

R. L. Miller, L. S. Ettre, and N. G. Johansen, Quantitative analysis of hydrocarbons by structural group type in gasolines and distillates, Journal of Chromatography A, vol.259, pp.393-412, 1983.
DOI : 10.1016/S0021-9673(01)88028-6

M. Mitsios, D. Guillaume, P. Galtier, and D. Schweich, Catalyst, Industrial & Engineering Chemistry Research, vol.48, issue.7, pp.3284-3292, 2009.
DOI : 10.1021/ie800974q

T. I. Mizan, G. Hou, and M. T. Klein, Mechanistic Modeling of the Hydroisomerization of High Carbon Number Waxes, 1998.

T. I. Mizan and M. T. Klein, Computer-assisted mechanistic modeling of n-hexadecane hydroisomerization over various bifunctional catalysts, Catalysis Today, vol.50, issue.1, pp.159-172, 1999.
DOI : 10.1016/S0920-5861(98)00473-8

I. Mochida and Y. Yoneda, Linear free energy relationships in heterogeneous catalysis I. Dealkylation of alkylbenzenes on cracking catalysts, Journal of Catalysis, vol.7, issue.4, pp.386-392, 1967.
DOI : 10.1016/0021-9517(67)90167-4

I. Mochida and Y. Yoneda, Linear free energy relationships in heterogeneous catalysis II. Dealkylation and isomerization reactions on various solid acid catalysts, Journal of Catalysis, vol.7, issue.4, pp.393-396, 1967.
DOI : 10.1016/0021-9517(67)90168-6

I. Mochida and Y. Yoneda, Linear Free Energy Relationships in heterogeneous catalysis III. Temperature effects in dealkylation of alkylbenzenes on the cracking catalysts, Journal of Catalysis, vol.8, issue.3, pp.223-230, 1967.
DOI : 10.1016/0021-9517(67)90309-0

D. Montgomery and M. Boyd, New Method of Hydrocarbon Structural Group Analysis, Analytical Chemistry, vol.31, issue.8, pp.1290-1298, 1959.
DOI : 10.1021/ac60152a014

T. Moustafa and G. F. Froment, Kinetic Modeling of Coke Formation and Deactivation in the Catalytic Cracking of Vacuum Gas Oil, Industrial & Engineering Chemistry Research, vol.42, issue.1, pp.14-25, 2003.
DOI : 10.1021/ie0204538

A. Németh, T. Vidóczy, K. Héberger, Z. Kúti, and J. Wágner, MECHGEN:??? Computer Aided Generation and Reduction of Reaction Mechanisms, Journal of Chemical Information and Computer Sciences, vol.42, issue.2, pp.208-214, 2002.
DOI : 10.1021/ci010365i

M. Neurock, A Computational Chemical Reaction Engineering Analysis of Complex Heavy Hydrocarbon Reaction Systems, 1992.

M. Neurock, A. Nigam, D. M. Trauth, and M. T. Klein, Molecular representation of complex hydrocarbon feedstocks through efficient characterization and stochastic algorithms, Chemical Engineering Science, vol.49, issue.24, 1994.
DOI : 10.1016/S0009-2509(05)80013-2

T. Park and G. F. Froment, Kinetic Modeling of the Methanol to Olefins Process. 1. Model Formulation, Industrial & Engineering Chemistry Research, vol.40, issue.20, pp.4172-4186, 2001.
DOI : 10.1021/ie0008530

T. Park and G. F. Froment, Kinetic Modeling of the Methanol to Olefins Process. 2. Experimental Results, Model Discrimination, and Parameter Estimation, Industrial & Engineering Chemistry Research, vol.40, issue.20, pp.4187-4196, 2001.
DOI : 10.1021/ie000854s

T. Park and G. F. Froment, Analysis of Fundamental Reaction Rates in the Methanol-to-Olefins Process on ZSM-5 as a Basis for Reactor Design and Operation, Industrial & Engineering Chemistry Research, vol.43, issue.3, pp.682-689, 2004.
DOI : 10.1021/ie030130r

B. Peng, Molecular Modelling of Petroleum Processes, 1999.

L. Petrakis and D. Allen, NMR for Liquid Fossil Fuels, Analytical Spectroscopy Library ?, vol.1, 1987.

L. Petzold, Automatic Selection of Methods for Solving Stiff and Nonstiff Systems of Ordinary Differential Equations, SIAM Journal on Scientific and Statistical Computing, vol.4, issue.1, pp.136-148, 1983.
DOI : 10.1137/0904010

J. Pfaendtner and L. J. Broadbelt, Mechanistic Modeling of Lubricant Degradation. 1. Structure???Reactivity Relationships for Free-Radical Oxidation, Industrial & Engineering Chemistry Research, vol.47, issue.9, pp.2886-2896, 2008.
DOI : 10.1021/ie0714807

J. Pfaendtner and L. J. Broadbelt, Mechanistic Modeling of Lubricant Degradation. 2. The Autoxidation of Decane and Octane, Industrial & Engineering Chemistry Research, vol.47, issue.9, pp.2897-2904, 2008.
DOI : 10.1021/ie071481z

I. Pitault, D. Nevicato, M. Forissier, and J. Bernard, Kinetic model based on a molecular description for catalytic cracking of vacuum gas oil, Chemical Engineering Science, vol.49, issue.24, pp.4249-4262, 1994.
DOI : 10.1016/S0009-2509(05)80018-1

S. E. Prickett and M. L. Mavrovouniotis, Construction of complex reaction systems???I. Reaction description language, Computers & Chemical Engineering, vol.21, issue.11, pp.1219-1235, 1997.
DOI : 10.1016/S0098-1354(97)00002-1

S. E. Prickett and M. L. Mavrovouniotis, Construction of complex reaction systems???II. Molecule manipulation and reaction application algorithms, Computers & Chemical Engineering, vol.21, issue.11, pp.1237-1254, 1997.
DOI : 10.1016/S0098-1354(97)00003-3

S. E. Prickett and M. L. Mavrovouniotis, Construction of complex reaction systems???III. An example: alkylation of olefins, Computers & Chemical Engineering, vol.21, issue.12, pp.1325-1337, 1997.
DOI : 10.1016/S0098-1354(97)00004-5

K. Qian, R. P. Rodgers, C. L. Hendrickson, M. R. Emmett, and A. G. Marshall, Reading Chemical Fine Print:??? Resolution and Identification of 3000 Nitrogen-Containing Aromatic Compounds from a Single Electrospray Ionization Fourier Transform Ion Cyclotron Resonance Mass Spectrum of Heavy Petroleum Crude Oil, Energy & Fuels, vol.15, issue.2, pp.492-498, 2001.
DOI : 10.1021/ef000255y

S. A. Qian, C. F. Li, and P. Z. Zhang, Study of structural parameters on some petroleum aromatic fractions by 1H n.m.r./i.r. and 13C, 1H n.m.r. spectroscopy, Fuel, vol.63, issue.2, pp.268-273, 1984.
DOI : 10.1016/0016-2361(84)90049-8

R. J. Quann and S. B. Jaffe, Structure-oriented lumping: describing the chemistry of complex hydrocarbon mixtures, Industrial & Engineering Chemistry Research, vol.31, issue.11, pp.2483-2497, 1992.
DOI : 10.1021/ie00011a013

R. J. Quann and S. B. Jaffe, Building useful models of complex reaction systems in petroleum refining, Chemical Engineering Science, vol.51, issue.10, pp.1615-1635, 1996.
DOI : 10.1016/0009-2509(96)00023-1

R. J. Quann, Modeling the chemistry of complex petroleum mixtures, Environmental Health Perspectives, vol.106, issue.Suppl 6, pp.1441-1448, 1998.
DOI : 10.1289/ehp.98106s61441

R. Quintana-solórzano, J. W. Thybaut, G. B. Marin, R. Lødeng, and A. Holmen, Single-Event MicroKinetics for coke formation in catalytic cracking, Catalysis Today, vol.107, issue.108, pp.619-629, 2005.
DOI : 10.1016/j.cattod.2005.07.036

R. Quintana-solórzano, J. W. Thybaut, P. Galtier, and G. B. Marin, Single-event microkinetics for coke formation during the catalytic cracking of (cyclo)alkane/1-octene mixtures, Catalysis Today, vol.127, issue.1-4, pp.17-30, 2007.
DOI : 10.1016/j.cattod.2007.03.024

R. Quintana-solórzano, J. W. Thybaut, P. Galtier, and G. B. Marin, Simulation of an industrial riser for catalytic cracking in the presence of coking using Single-Event MicroKinetics, Catalysis Today, vol.150, issue.3-4, pp.3-4, 2010.
DOI : 10.1016/j.cattod.2009.07.110

S. Rangarajan, A. Bhan, and P. Daoutidis, Rule-Based Generation of Thermochemical Routes to Biomass Conversion, Industrial & Engineering Chemistry Research, vol.49, issue.21, pp.10459-10470, 2010.
DOI : 10.1021/ie100546t

E. Ranzi, T. Faravelli, P. Gaffuri, and A. Sogaro, Low-temperature combustion: Automatic generation of primary oxidation reactions and lumping procedures, Combustion and Flame, vol.102, issue.1-2, pp.179-192, 1995.
DOI : 10.1016/0010-2180(94)00253-O

A. Ratkiewicz and T. N. Truong, Application of Chemical Graph Theory for Automated Mechanism Generation, Journal of Chemical Information and Computer Sciences, vol.43, issue.1, pp.36-44, 2003.
DOI : 10.1021/ci020297f

A. Ratkiewicz and T. N. Truong, Automated mechanism generation: From symbolic calculation to complex chemistry, International Journal of Quantum Chemistry, vol.107, issue.1, pp.244-255, 2006.
DOI : 10.1002/qua.20748

R. C. Read, The Enumeration of Acyclic Chemical Compounds, Chemical Applications of Graph Theory, 1976.

N. Revellin, H. Dulot, L. García, C. Baco, F. Jose et al., Specific Nitrogen Boiling Point Profiles of Vacuum Gasoils, Energy & Fuels, vol.19, issue.6, pp.2438-2444, 2005.
DOI : 10.1021/ef050127f

S. Sato, The Development of Support Program for the Analysis of Average Molecular Structures by Personal Computer., Journal of The Japan Petroleum Institute, vol.40, issue.1, pp.46-51, 1997.
DOI : 10.1627/jpi1958.40.46

S. Sato, A. Matsumura, Y. Urushigawa, M. Metwally, and S. Al-muzaini, Structural analysis of weathered oil from Kuwait's environment, Environment International, vol.24, issue.1-2, pp.1-2, 1998.
DOI : 10.1016/S0160-4120(97)00123-2

J. M. Schweitzer, P. Galtier, and D. Schweich, A single events kinetic model for the hydrocracking of paraffins in a three-phase reactor, Chemical Engineering Science, vol.54, issue.13-14, pp.2441-2452, 1999.
DOI : 10.1016/S0009-2509(99)00006-8

N. N. Semenov, Some Problems in Chemical Kinetics and Reactivity, NJ), vol.II, 1958.

J. R. Shahrouzi, Simulation et réduction de schéma cinétique de systèmes réctionnels complexes par des méthodes stochastiques (application à l'oligomérisation), 2010.

J. R. Shahrouzi, D. Guillaume, P. Rouchon, D. Costa, and P. , Stochastic Simulation and Single Events Kinetic Modeling: Application to Olefin Oligomerization, Industrial & Engineering Chemistry Research, vol.47, issue.13, pp.4308-4316, 2008.
DOI : 10.1021/ie071215l

C. E. Shannon, A Mathematical Theory of Communication, Bell System Technical Journal, vol.27, issue.3, pp.379-423, 1948.
DOI : 10.1002/j.1538-7305.1948.tb01338.x

J. M. Sheremata, M. R. Gray, H. D. Dettman, and W. C. Mccaffrey, Quantitative Molecular Representation and Sequential Optimization of Athabasca Asphaltenes, Energy & Fuels, vol.18, issue.5, pp.1377-1384, 2004.
DOI : 10.1021/ef049936+

Y. Simon, F. Baronne, and P. Marquaire, Kinetic Modeling of the Oxidative Coupling of Methane, Industrial & Engineering Chemistry Research, vol.46, issue.7, pp.1914-1922, 2007.
DOI : 10.1021/ie060151w
URL : https://hal.archives-ouvertes.fr/hal-00140031

J. Song, S. Raman, J. Yu, C. D. Wijaya, G. Stephanopoulos et al., Development of Automatic Chemical Reaction Mechanism Generation Software Using Object-Oriented Technology, Prepr. Pap.-Am, Chem. Soc., Div. Fuel Chem, vol.48, issue.2, pp.516-517, 2003.

R. Sotelo-boyás and G. F. Froment, Fundamental Kinetic Modeling of Catalytic Reforming, Industrial & Engineering Chemistry Research, vol.48, issue.3, pp.1107-1119, 2009.
DOI : 10.1021/ie800607e

J. G. Speight, A structural investigation of the constituents of Athabasca bitumen by proton magnetic resonance spectroscopy, Fuel, vol.49, issue.1, pp.76-90, 1970.
DOI : 10.1016/0016-2361(70)90010-4

J. G. Speight, The Chemistry and Technology of Petroleum, 1991.
DOI : 10.1201/9780824742119

B. E. Stangeland, A Kinetic Model for the Prediction of Hydrocracker Yields, Industrial & Engineering Chemistry Process Design and Development, vol.13, issue.1, pp.71-76, 1974.
DOI : 10.1021/i260049a013

K. Surla, H. Vleeming, D. Guillaume, and P. Galtier, A single events kinetic model: -butane isomerization, Chemical Engineering Science, vol.59, issue.22-23, pp.22-23, 2004.
DOI : 10.1016/j.ces.2004.07.036

K. Surla, D. Guillaume, J. J. Verstraete, and P. Galtier, Kinetic Modeling using the Single-Event Methodology: Application to the Isomerization of Light Paraffins, Oil & Gas Science and Technology ? Revue d'IFP Energies nouvelles 66, pp.343-365, 2011.

R. G. Susnow, A. M. Dean, W. H. Green, P. Peczak, and L. J. Broadbelt, Rate-Based Construction of Kinetic Models for Complex Systems, The Journal of Physical Chemistry A, vol.101, issue.20, pp.3731-3740, 1997.
DOI : 10.1021/jp9637690

T. Suzuki, M. Itoh, Y. Takegami, and Y. Watanabe, Chemical structure of tar-sand bitumens by 13C and 1H n.m.r. spectroscopic methods, Fuel, vol.61, issue.5, pp.402-410, 1982.
DOI : 10.1016/0016-2361(82)90062-X

G. D. Svoboda, E. Vynckier, B. Debrabandere, and G. F. Froment, Single Event Rate Parameters for Paraffin Hydrocracking on a, 1995.

Y. Takegami, Y. Watanabe, T. Suzuki, T. Mitsudo, and M. Itoh, Structural investigation on column-chromatographed vacuum residues of various petroleum crudes by 13C nuclear magnetic resonance spectroscopy, Fuel, vol.59, issue.4, pp.253-259, 1980.
DOI : 10.1016/0016-2361(80)90144-1

O. N. Temkin, A. V. Zeigarnik, A. E. Kuz-'min, L. G. Bruk, and E. V. Slivinskii, ChemInform Abstract: Construction of the Reaction Networks for Heterogeneous Catalytic Reactions: Fischer-Tropsch Synthesis and Related Reactions, ChemInform, vol.51, issue.36, pp.1-36, 2002.
DOI : 10.1002/chin.200236264

S. T. Teng and A. D. Williams, Detailed hydrocarbon analysis of gasoline by GC-MS (SI-PIONA), Journal of High Resolution Chromatography, vol.31, issue.6, pp.469-475, 1994.
DOI : 10.1002/jhrc.1240170614

J. W. Thybaut, G. B. Marin, G. V. Baron, P. A. Jacobs, and J. A. Martens, Alkene Protonation Enthalpy Determination from Fundamental Kinetic Modeling of Alkane Hydroconversion on Pt/H???(US)Y-Zeolite, Journal of Catalysis, vol.202, issue.2, pp.324-339, 2001.
DOI : 10.1006/jcat.2001.3292

J. W. Thybaut and G. B. Marin, Kinetic Modeling of the Conversion of Complex Hydrocarbon Feedstocks by Acid Catalysts, Chemical Engineering & Technology, vol.181, issue.1, pp.509-514, 2003.
DOI : 10.1002/ceat.200390076

J. W. Thybaut, I. R. Choudhury, J. F. Denayer, G. V. Baron, P. A. Jacobs et al., Design of Optimum Zeolite Pore System for Central Hydrocracking of Long-Chain n-Alkanes based on a Single-Event Microkinetic Model, Topics in Catalysis, vol.96, issue.9, pp.1251-1260, 2009.
DOI : 10.1007/s11244-009-9274-5

K. Toch, J. W. Thybaut, and G. B. Marin, Ethene oligomerization on Ni-SiO2-Al2O3: Experimental investigation and Single-Event MicroKinetic modeling, Applied Catalysis A: General, vol.489, pp.292-304, 2015.
DOI : 10.1016/j.apcata.2014.10.036

A. S. Tomlin, T. Turányi, and M. J. Pilling, Chapter 4 Mathematical tools for the construction, investigation and reduction of combustion mechanisms, Low-Temperature Combustion and Autoignition, 1997.
DOI : 10.1016/S0069-8040(97)80019-2

H. Toulhoat, D. Hudebine, P. Raybaud, D. Guillaume, and S. Kressmann, THERMIDOR: A new model for combined simulation of operations and optimization of catalysts in residues hydroprocessing units, Catalysis Today, vol.109, issue.1-4, pp.135-153, 2005.
DOI : 10.1016/j.cattod.2005.08.023

D. M. Trauth, S. M. Stark, T. F. Petti, M. Neurock, and M. T. Klein, Representation of the Molecular Structure of Petroleum Resid through Characterization and Monte Carlo Modeling, Energy & Fuels, vol.8, issue.3, pp.576-580, 1994.
DOI : 10.1021/ef00045a010

H. P. Tuan, H. M. Janssen, C. A. Cramers, E. M. Kuiper-van-loo, and H. Vlap, Evaluation of the performance of various universal and selective detectors for sulfur determination in natural gas, Journal of High Resolution Chromatography, vol.60, issue.6, pp.333-342, 1995.
DOI : 10.1002/jhrc.1240180603

I. Ugi, J. Bauer, K. Bley, A. Dengler, A. Dietz et al., Computer-Assisted Solution of Chemical Problems???The Historical Development and the Present State of the Art of a New Discipline of Chemistry, Angewandte Chemie International Edition in English, vol.32, issue.2, pp.201-227, 1993.
DOI : 10.1002/anie.199302011

R. E. Valdes-perez, Algorithm to generate reaction pathways for computer-assisted elucidation, Journal of Computational Chemistry, vol.95, issue.9, pp.1079-1088, 1992.
DOI : 10.1002/jcc.540130906

R. E. Valdes-perez, A necessary condition for catalysis in reaction pathways, The Journal of Physical Chemistry, vol.96, issue.5, pp.2394-2396, 1992.
DOI : 10.1021/j100184a071

R. E. Valdes-perez, Human/computer interactive elucidation of reaction mechanisms: application to catalyzed hydrogenolysis of ethane, Catalysis Letters, vol.106, issue.1, pp.79-87, 1994.
DOI : 10.1007/BF00812472

R. E. Valdes-perez and A. V. Zeigarnik, Interactive elucidation (without programming) of reaction mechanisms in heterogeneous catalysis, Journal of Molecular Catalysis A: Chemical, vol.119, issue.1-3, pp.1-3, 1997.
DOI : 10.1016/S1381-1169(96)00504-3

E. Valéry, Application de la théorie des événements constitutifs à l'hydrocraquage de paraffines Lourdes, 2002.

E. Valéry, D. Guillaume, K. Surla, P. Galtier, J. J. Verstraete et al., Kinetic Modeling of Acid Catalyzed Hydrocracking of Heavy Molecules:?? Application to Squalane, Industrial & Engineering Chemistry Research, vol.46, issue.14, pp.4755-4763, 2007.
DOI : 10.1021/ie061559w

R. Van-de-vijver, N. M. Vandewiele, A. G. Vandeputte, K. M. Van-geem, M. F. Reyniers et al., Rule-based ab initio kinetic model for alkyl sulfide pyrolysis, Chemical Engineering Journal, vol.278, pp.385-393, 2015.
DOI : 10.1016/j.cej.2014.10.067

R. Van-de-vijver, N. M. Vandewiele, P. L. Bhoorasingh, B. L. Slakman, F. S. Khanshan et al., Automatic Mechanism and Kinetic Model Generation for Gas- and Solution-Phase Processes: A Perspective on Best Practices, Recent Advances, and Future Challenges, 2015b) Automatic Mechanism and Kinetic Model Generation for Gas-and Solution-Phase Processes: A Perspective on Best Practices, Recent Advances, and Future Challenges, pp.199-231
DOI : 10.1002/kin.20902

K. M. Van-geem, M. F. Reyniers, G. B. Marin, J. Song, D. M. Mattheu et al., Automatic reaction network generation using RMG for steam cracking of n-hexane, AIChE Journal, vol.58, issue.2, pp.718-730, 2006.
DOI : 10.1002/aic.10655

K. M. Van-geem, D. Hudebine, M. Reyniers, F. Wahl, J. J. Verstraete et al., Molecular reconstruction of naphtha steam cracking feedstocks based on commercial indices, Molecular Reconstruction of Naphtha Steam Cracking Feedstocks Based on Commercial Indices, pp.1020-1034, 2007.
DOI : 10.1016/j.compchemeng.2006.09.001

K. M. Van-geem, M. F. Reyniers, and G. B. Marin, Challenges of Modeling Steam Cracking of Heavy Feedstocks, Oil & Gas Science and Technology - Revue de l'IFP, vol.63, issue.1, pp.79-94, 1952.
DOI : 10.2516/ogst:2007084

B. D. Vandegehuchte, J. W. Thybaut, J. A. Martens, and G. B. Marin, Maximizing n-alkane hydroisomerization: the interplay of phase, feed complexity and zeolite catalyst mixing, Catal. Sci. Technol., vol.19, issue.4, pp.2053-2058, 2015.
DOI : 10.1039/C4CY01135J

N. M. Vandewiele, K. M. Van-geem, M. F. Reyniers, and G. B. Marin, Genesys: Kinetic model construction using chemo-informatics, Chemical Engineering Journal, vol.207, issue.208, pp.526-538, 2012.
DOI : 10.1016/j.cej.2012.07.014

C. Vendeuvre, R. Ruiz-guerrero, F. Bertoncini, L. Duval, D. Thiébaut et al., Characterisation of middle-distillates by comprehensive two-dimensional gas chromatography (GC??GC): A powerful alternative for performing various standard analysis of middle-distillates, Journal of Chromatography A, vol.1086, issue.1-2, pp.21-28, 2005.
DOI : 10.1016/j.chroma.2005.05.106
URL : https://hal.archives-ouvertes.fr/hal-01330596

J. Verstraete, Kinetische Studie van de Katalytische Reforming van Nafta over een Pt-Sn/Al 2 O 3 Katalysator, 1997.

J. J. Verstraete, N. Revellin, H. Dulot, and D. Hudebine, Molecular Reconstruction of Vacuum Gas Oils, 2004.

J. J. Verstraete, L. Lannic, K. Guibard, and I. , Modeling fixed-bed residue hydrotreating processes, Chemical Engineering Science, vol.62, issue.18-20, pp.18-20, 2007.
DOI : 10.1016/j.ces.2007.03.020

J. J. Verstraete, P. Schnongs, H. Dulot, and D. Hudebine, Molecular reconstruction of heavy petroleum residue fractions, Chemical Engineering Science, vol.65, issue.1, 2010.
DOI : 10.1016/j.ces.2009.08.033

G. E. Vleduts, Concerning one system of classification and codification of organic reactions, Information Storage and Retrieval, vol.1, issue.2-3, pp.117-146, 1963.
DOI : 10.1016/0020-0271(63)90013-5

E. Vynckier and G. F. Froment, MODELING OF THE KINETICS OF COMPLEX PROCESSES BASED UPON ELEMENTARY STEPS, Kinetic and Thermodynamic Lumping of Multicomponent Mixtures, pp.131-161, 1991.
DOI : 10.1016/B978-0-444-89032-0.50011-6

V. Warth, F. Battin-leclerc, R. Fournet, P. A. Glaude, G. M. Come et al., Computer based generation of reaction mechanisms for gas-phase oxidation, Computers & Chemistry, vol.24, issue.5, pp.541-560, 2000.
DOI : 10.1016/S0097-8485(99)00092-3

B. A. Watson, M. T. Klein, and R. H. Harding, -Heptane Cracking on HZSM-5, Industrial & Engineering Chemistry Research, vol.35, issue.5, 1996.
DOI : 10.1021/ie950579n
URL : https://hal.archives-ouvertes.fr/hal-00357722

J. Wauquier, Crude Oil -Petroleum Products -Process Flowsheets, Petroleum Refining, Editions Technip, 1994.

V. W. Weekman and D. M. Nace, Kinetics of catalytic cracking selectivity in fixed, moving, and fluid bed reactors, AIChE Journal, vol.16, issue.3, pp.397-404, 1970.
DOI : 10.1002/aic.690160316

J. Wei and J. C. Kuo, Lumping Analysis in Monomolecular Reaction Systems. Analysis of the Exactly Lumpable System, Analysis of the Exactly Lumpable System, pp.114-123, 1969.
DOI : 10.1021/i160029a019

W. Wei, C. A. Bennett, R. Tanaka, G. Hou, and M. T. Klein, Detailed kinetic models for catalytic reforming, Fuel Processing Technology, vol.89, issue.4, pp.344-349, 2008.
DOI : 10.1016/j.fuproc.2007.11.014

P. A. Willems and G. F. Froment, Kinetic modeling of the thermal cracking of hydrocarbons. 1. Calculation of frequency factors, Industrial & Engineering Chemistry Research, vol.27, issue.11, pp.1959-1966, 1988.
DOI : 10.1021/ie00083a001

P. A. Willems and G. F. Froment, Kinetic modeling of the thermal cracking of hydrocarbons. 2. Calculation of activation energies, Industrial & Engineering Chemistry Research, vol.27, issue.11, pp.1966-1971, 1988.
DOI : 10.1021/ie00083a002

R. B. Williams, Characterization of Hydrocarbons in Petroleum by Nuclear Magnetic Resonance Spectrometry, Technol. Publ, vol.224, pp.168-194, 1958.
DOI : 10.1520/STP46925S

S. Wold and M. Sjöström, Linear Free energy Relationships as Tools for Investigating Chemical Similarity Correlation analysis in Chemistry, Theory and Practice, pp.1-54, 1978.

H. W. Wong, X. Li, M. T. Swihart, and L. J. Broadbelt, Detailed Kinetic Modeling of Silicon Nanoparticle Formation Chemistry via Automated Mechanism Generation, The Journal of Physical Chemistry A, vol.108, issue.46, pp.10122-10132, 2004.
DOI : 10.1021/jp049591w

Y. Wu and N. Zhang, Molecular Characterization of Gasoline and Diesel Streams, Industrial & Engineering Chemistry Research, vol.49, issue.24, pp.12773-12782, 2010.
DOI : 10.1021/ie101647d

G. P. Xue, H. X. Weng, J. W. Thybaut, and G. B. Marin, Catalytic Cracking of Cycloparaffins Admixed with Olefins: 2. Single-Event Microkinetic (SEMK) Assessment, China Petroleum Processing and Petrochemical Technology 16, pp.84-90, 2014.

A. V. Zeigarnik, R. E. Valdés-pérez, O. N. Temkin, L. G. Bruk, and S. I. Shalgunov, Computer-Aided Mechanism Elucidation of Acetylene Hydrocarboxylation to Acrylic Acid Based on a Novel Union of Empirical and Formal Methods, Organometallics, vol.16, issue.14, pp.3114-3127, 1997.
DOI : 10.1021/om9700270

Y. Zhang, A Molecular Approach for Characterisation and Property Predictions of Petroleum Mixtures with Applications to Refinery Modelling, 1999.

L. P. De-oliveira, D. Hudebine, D. Guillaume, and J. J. Verstraete, A Review of Kinetic Modeling Methodologies for Complex Processes, Oil & Gas Science and Technology ??? Revue d???IFP Energies nouvelles, vol.71, issue.3, p.45, 2016.
DOI : 10.2516/ogst/2016011
URL : https://hal.archives-ouvertes.fr/hal-01395195