Role of effective atomic masses in memory function-based models for liquids: A simulation study of liquid water

Vania Calandrini (1) , Godehard Sutmann (2) , Antonio Deriu (3) , Gerald R. Kneller (4)

1 LLB - UMR 12 - Laboratoire Léon Brillouin
2 ZAM - Central Institute for Applied Mathematics
3 Dipartimento di Fisica [Parma]
4 CBM - Centre de biophysique moléculaire

In a simulation study of liquid water, the authors show that the single molecule dynamics up to 40 THz is well described by a rigid-body model for the second order memory function of the intermediate self-scattering function. ©2006 American Institute of Physics

Mots clés: water; liquid theory; molecular dynamics method

Vania Calandrini, Godehard Sutmann, Antonio Deriu, Gerald R. Kneller. Role of effective atomic masses in memory function-based models for liquids: A simulation study of liquid water. Journal of Chemical Physics, 2006, 125 (23), 236102 (2006) (2 p.). ⟨10.1063/1.2403877⟩. ⟨hal-00166737⟩