title: Generalized thermodynamic and transport properties. II. Molecular liquids.
abstract: In the present paper, we extend the method described in paper I [D. Bertolini and A. Tani, preceding paper, Phys. Rev. E 83, 031201 (2011)] to molecular liquids, which allows us to solve the exact kinetic equation proposed by de Schepper et al. [Phys. Rev. A 38, 271 (1988)] without approximations. In particular, generalized thermodynamic properties (enthalpy, specific heat, and thermal expansion coefficient) and transport properties (longitudinal viscosity, thermal conductivity) have been calculated for three liquids of increasing complexity, namely dimethyl sulfoxide, hydrogen fluoride, and SPC/E water. All results have been obtained by the molecular formalism as well as the atomic one, corrected for intramolecular correlations that are due to the models adopted. As done for simple liquids, the coupling between the viscous stress tensor and the energy flux vector has been calculated exactly. We also show that the Markov assumption for the dynamics related to thermal conductivity can only be adopted with caution.
authors.affiliation: Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, Via Moruzzi 1, I-56124 Pisa, Italy. davide@ipcf.cnr.it
authors.forename: D
authors.initials: D
authors.lastname: Bertolini
authors.forename: A
authors.initials: A
authors.lastname: Tani
mesh_terms: D003198:Computer Simulation; D006358:Hot Temperature; D007700:Kinetics; D008390:Markov Chains; D015233:Models, Statistical; D008962:Models, Theoretical; D056004:Molecular Dynamics Simulation; D010825:Physics / Q000379:methods*; D013696:Temperature; D013816:Thermodynamics; D014783:Viscosity