An optimal scaling to computationally tractable dimensionless models: Study of latex particles morphology formation

Simone Rusconi (1) , Denys Dutykh (2, 3, 4) , Arghir Zarnescu (1, 5) , Dmitri Sokolovski (6, 7) , Elena Akhmatskaya (1, 6)

1 BCAM - Basque Center for Applied Mathematics
2 LAMA - Laboratoire de Mathématiques
3 INSMI-CNRS - Institut National des Sciences Mathématiques et de leurs Interactions - CNRS Mathématiques
4 USMB [Université de Savoie] [Université de Chambéry] - Université Savoie Mont Blanc
5 IMAR - "Simion Stoilow" Institute of Mathematics
6 Ikerbasque - Basque Foundation for Science
7 UPV/EHU - Universidad del Pais Vasco / Euskal Herriko Unibertsitatea [Espagne]

In modelling of chemical, physical or biological systems it may occur that the coefficients, multiplying various terms in the equation of interest, differ greatly in magnitude, if a particular system of units is used. Such is, for instance, the case of the Population Balance Equations (PBE) proposed to model the Latex Particles Morphology formation. The obvious way out of this difficulty is the use of dimensionless scaled quantities, although often the scaling procedure is not unique. In this paper, we introduce a conceptually new general approach, called Optimal Scaling (OS). The method is tested on the known examples from classical and quantum mechanics, and applied to the Latex Particles Morphology model, where it allows us to reduce the variation of the relevant coefficients from 49 to just 4 orders of magnitudes. The PBE are then solved by a novel Generalised Method Of Characteristics, and the OS is shown to help reduce numerical error, and avoid unphysical behaviour of the solution. Although inspired by a particular application, the proposed scaling algorithm is expected find application in a wide range of chemical, physical and biological problems.

Mots clés: Generalised Method Of Characteristics PACS: 8105Zx; nondimensionalization; 8710Ed; 8220Wt; Population Balance Equations; Generalised Method Of Characteristics; Schrödinger equation; multi-phase polymers; dimensionless models

Domaines: Polymères; Physique Numérique [physics.comp-ph]; Chimie-Physique [physics.chem-ph]; Agrégats Moléculaires et Atomiques [physics.atm-clus]; Physique Classique [physics.class-ph]; Analyse numérique [cs.NA]; Analyse numérique [math.NA]; Equations aux dérivées partielles [math.AP]; Analyse classique [math.CA]

Simone Rusconi, Denys Dutykh, Arghir Zarnescu, Dmitri Sokolovski, Elena Akhmatskaya. An optimal scaling to computationally tractable dimensionless models: Study of latex particles morphology formation. Computer Physics Communications, 2020, 247, pp.106944. ⟨10.1016/j.cpc.2019.106944⟩. ⟨hal-02301950⟩