Statistical Mechanics of Density- and Temperature-Dependent Potentials: Application to Condensed Phases within GenDPDE

for supercritical Ar). Remarkably, we show that the model is also valid in a range of thermodynamic conditions near the reference states, allowing for a correct description of the physics of systems with spatial density and temperature variations. We furthermore derive analytical expressions for the macroscopic pressure and energy equations of state in terms of the model parameters, discussing their validity and limitations. We show that, even at the mean-field level, a correct account of the local particle arrangements is necessary to obtain accurate predictions of the macroscopic thermodynamic quantities from mesoscopic properties. Thus, we also investigate the applicability of the Hypernetted Chain approximation as a tool to predict the radial distribution function of the GenDPDE system, examining the strengths and deficiencies of this approach. With the proposed LTh model, GenDPDE provides a reliable and flexible tool for the analysis of condensed phases through coarse-grain techniques.

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Journal
Journal of Chemical Theory and Computation
Published
2026-07-02
DOI
https://doi.org/10.1021/acs.jctc.6c00476
Primary Topic
Phase Equilibria and Thermodynamics
Type
article
Field-Weighted Citation Impact
0.00

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article

Statistical Mechanics of Density- and Temperature-Dependent Potentials: Application to Condensed Phases within GenDPDE

Allan D. Mackie, Giuseppe Colella, Josep Bonet Àvalos, James P. Larentzos et al.
Journal of Chemical Theory and Computation
Phase Equilibria and Thermodynamics
article

Statistical Mechanics of Density- and Temperature-Dependent Potentials: Application to Condensed Phases within GenDPDE

Allan D. Mackie, Giuseppe Colella, Josep Bonet Àvalos, James P. Larentzos, Fernando Bresme
article en

Abstract

for supercritical Ar). Remarkably, we show that the model is also valid in a range of thermodynamic conditions near the reference states, allowing for a correct description of the physics of systems with spatial density and temperature variations. We furthermore derive analytical expressions for the macroscopic pressure and energy equations of state in terms of the model parameters, discussing their validity and limitations. We show that, even at the mean-field level, a correct account of the local particle arrangements is necessary to obtain accurate predictions of the macroscopic thermodynamic quantities from mesoscopic properties. Thus, we also investigate the applicability of the Hypernetted Chain approximation as a tool to predict the radial distribution function of the GenDPDE system, examining the strengths and deficiencies of this approach. With the proposed LTh model, GenDPDE provides a reliable and flexible tool for the analysis of condensed phases through coarse-grain techniques.

Journal of Chemical Theory and Computation
United States Army Combat Capabilities Development Command (US), Thomas Young Centre (GB), Institut Químic de Sarrià (ES), Imperial College London (GB), Universitat Rovira i Virgili (ES)
Ministerio de Ciencia, Innovación y Universidades, Royal Society, Universitat Rovira i Virgili, European Regional Development Fund, Army Research Office, HORIZON EUROPE Marie Sklodowska-Curie Actions
Affordable and clean energy
Openalex Percentile: Top 13%
Phase Equilibria and Thermodynamics
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