Generalized energy-conserving dissipative particle dynamics with mass transfer: coupling between energy and mass exchange

IF 4.3 3区工程技术 Q1 MECHANICS

Journal of Non-Equilibrium Thermodynamics Pub Date : 2024-05-30 DOI:10.1515/jnet-2023-0129

Giuseppe Colella, Allan D. Mackie, James P. Larentzos, John K. Brennan, Martin Lísal, Josep Bonet Avalos

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Abstract

The complete description of energy and material transport within the Generalized energy-conserving dissipative particle dynamics with mass transfer (GenDPDE-M) methodology is presented. In particular, the dynamic coupling between mass and energy is incorporated into the GenDPDE-M, which was previously introduced with dynamically decoupled fluxes (J. Bonet Avalos et al., J. Chem. Theory Comput., 18 (12): 7639–7652, 2022). From a theoretical perspective, we have derived the appropriate Fluctuation-Dissipation theorems along with Onsager’s reciprocal relations, suitable for mesoscale models featuring this coupling. Equilibrium and non-equilibrium simulations are performed to demonstrate the internal thermodynamic consistency of the method, as well as the ability to capture the Ludwig–Soret effect, and tune its strength through the mesoscopic parameters. In view of the completeness of the presented approach, GenDPDE-M is the most general Lagrangian method to deal with complex fluids and systems at the mesoscale, where thermal agitation is relevant.

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具有质量转移的广义能量守恒耗散粒子动力学：能量和质量交换之间的耦合

本文介绍了广义能量守恒耗散粒子动力学传质（GenDPDE-M）方法中能量和物质传输的完整描述。特别是，质量和能量之间的动态耦合被纳入 GenDPDE-M，而 GenDPDE-M 之前是通过动态解耦通量引入的（J. Bonet Avalos 等人，J. Chem.理论计算》，18 (12)：7639-7652, 2022).从理论角度看，我们推导出了适当的波动-消散定理和昂萨格倒易关系，适用于具有这种耦合的中尺度模型。我们进行了平衡和非平衡模拟，以证明该方法的内部热力学一致性，以及捕捉路德维希-索雷特效应并通过中观参数调整其强度的能力。鉴于所提出方法的完整性，GenDPDE-M 是处理中观尺度复杂流体和系统的最通用的拉格朗日方法，其中热搅拌是相关的。

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来源期刊

Journal of Non-Equilibrium Thermodynamics 物理-力学

CiteScore

9.10

自引率

18.20%

发文量

审稿时长

1 months

期刊介绍： The Journal of Non-Equilibrium Thermodynamics serves as an international publication organ for new ideas, insights and results on non-equilibrium phenomena in science, engineering and related natural systems. The central aim of the journal is to provide a bridge between science and engineering and to promote scientific exchange on a) newly observed non-equilibrium phenomena, b) analytic or numeric modeling for their interpretation, c) vanguard methods to describe non-equilibrium phenomena. Contributions should – among others – present novel approaches to analyzing, modeling and optimizing processes of engineering relevance such as transport processes of mass, momentum and energy, separation of fluid phases, reproduction of living cells, or energy conversion. The journal is particularly interested in contributions which add to the basic understanding of non-equilibrium phenomena in science and engineering, with systems of interest ranging from the macro- to the nano-level. The Journal of Non-Equilibrium Thermodynamics　has recently expanded its scope to place new emphasis on theoretical and experimental investigations of non-equilibrium phenomena in thermophysical, chemical, biochemical and abstract model systems of engineering relevance. We are therefore pleased to invite submissions which present newly observed non-equilibrium phenomena, analytic or fuzzy models for their interpretation, or new methods for their description.