Title
Development of DPD coarse-grained models: From bulk to interfacial properties
Date Issued
07 August 2016
Access level
metadata only access
Resource Type
journal article
Author(s)
Université Blaise Pascal
Publisher(s)
American Institute of Physics Inc.
Abstract
A new Bayesian method was recently introduced for developing coarse-grain (CG) force fields for molecular dynamics. The CG models designed for dissipative particle dynamics (DPD) are optimized based on trajectory matching. Here we extend this method to improve transferability across thermodynamic conditions. We demonstrate the capability of the method by developing a CG model of n-pentane from constant-NPT atomistic simulations of bulk liquid phases and we apply the CG-DPD model to the calculation of the surface tension of the liquid-vapor interface over a large range of temperatures. The coexisting densities, vapor pressures, and surface tensions calculated with different CG and atomistic models are compared to experiments. Depending on the database used for the development of the potentials, it is possible to build a CG model which performs very well in the reproduction of the surface tension on the orthobaric curve.
Volume
145
Issue
5
Number
054107
Language
English
OCDE Knowledge area
Nano-materiales
Ciencias de la computación
Scopus EID
2-s2.0-84982734859
Source
Journal of Chemical Physics
ISSN of the container
00219606
Sources of information:
Directorio de Producción Científica
Scopus