Density- and Temperature-Dependent Potentials: Redefinition of the Local Density to Improve the Simulation of Liquids within Generalized Dissipative Particle Dynamics
Giuseppe Colella, James P. Larentzos, Fernando Bresme, Josep Bonet Avalos
TL;DR
This paper improves the simulation of liquid systems by redefining how local density is calculated in a physics-based modeling method.
Contribution
A new local density definition is introduced to enhance the accuracy of liquid simulations in GenDPDE.
Findings
The traditional local density estimator in DPD causes unphysical particle clustering in liquid simulations.
The new local density definition enables physically meaningful results for liquid argon and water simulations.
The revised method allows GenDPDE to effectively model complex fluid systems in various scenarios.
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…
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Taxonomy
TopicsBlock Copolymer Self-Assembly · Material Dynamics and Properties · Phase Equilibria and Thermodynamics