Dissipative Particle Dynamics with Energy Conservation Dynamic and Transport Properties.pdfVIP

Dynamic and Transport Properties of Dissipative Particle Dynamics with Energy Conservation. 0 J.Bonet Avalos and A.D. Mackie 0 Departament d’Enginyeria Qu´ımica, ETSEQ 0 Universitat Rovira i Virgili. 2 Carretera de Salou s/n, 43006 Tarragona (Spain) b e F Simulation results of the thermal conductivity L of Dissipative Particle Dynamics model with Energy Conservation (DPDE) are reported. We also present an analysis of the 6 transport equations and the transport coefficients for DPDE based on a local equilibrium 1 approximation. This approach is valid when the particle-particle thermal conductivity ] λ and the friction coefficient ζ are large. A qualitative derivation of the scaling form h of the kinetic contribution of the transport of energy is derived, yielding two different c forms for the kinetic contribution to the heat transport, depending on the value of λ. e We find agreement between the theoretically predicted value for L and the simulation m results, for large λ and many particles interacting at one time. Significant differences are - found for small number of interacting particles, even with large λ. For smaller values of t a λ, the obtained macroscopic thermal conductivity is dominated by diffusive transport, in t agreement with the proposed scaling form. s . t a m