Density- and temperature-dependent potentials: redefinition of the local density to improve the simulation of liquids within generalized dissipative particle dynamics
File(s)
Author(s)
Colella, Giuseppe
Larentzos, James P
Bresme, Fernando
Bonet Avalos, Josep
Type
Journal Article
Abstract
In this work, we apply the mesoscopic Generalized Energy-Conserving Dissipative Particle Dynamics (GenDPDE) method (J. Bonet Avalos et al., Phys. Chem. Chem. Phys. 2019, 21, 24891) to analyze liquid phases. We demonstrate that the traditional DPD estimator of the particle local density is inadequate for the simulation of liquid phase conditions, as it leads to an unphysical behavior, typically in the form of particle clustering, that modifies the local structure and prevents the system from equilibrating at the sought thermodynamic state point. We therefore propose an alternative definition for the local density calculation which significantly improves its estimation and crucially allows us to recover physically meaningful results. We prove the beneficial effects of this redefinition by analyzing the thermodynamic properties and local structure of liquid argon and water, drawing a comparison between the outcome of equilibrium simulations considering the two density estimators. With the introduction of the new local density expression, GenDPDE is suitable for the qualitative and quantitative analysis of complex fluid systems in a variety of relevant scenarios, including liquid phases.
Date Issued
2026-01-13
Date Acceptance
2025-12-01
Citation
Journal of Chemical Theory and Computation, 2026, 22 (1), pp.201-218
ISSN
1549-9618
Publisher
American Chemical Society
Start Page
201
End Page
218
Journal / Book Title
Journal of Chemical Theory and Computation
Volume
22
Issue
1
Copyright Statement
© 2025 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY 4.0 .
License URL
Identifier
https://www.ncbi.nlm.nih.gov/pubmed/41401416
Subjects
Chemistry
Chemistry, Physical
HYDRODYNAMICS
METHODOLOGY
MODEL
Physical Sciences
Physics
Physics, Atomic, Molecular & Chemical
Science & Technology
Publication Status
Published
Coverage Spatial
United States
Date Publish Online
2025-12-16