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.

中文翻译：

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具有质量传递的广义能量守恒耗散粒子动力学：能量与质量交换之间的耦合


提出了具有传质的广义能量守恒耗散粒子动力学 (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 中，该模型之前是通过动态解耦通量引入的（J. Bonet Avalos 等人，J. Chem. Theory Comput., 18 (12): 7639– 7652, 2022）。从理论角度来看，我们推导了适当的涨落耗散定理以及 Onsager 倒数关系，适用于具有这种耦合的介观模型。进行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-索雷效应并通过介观参数调整其强度的能力。鉴于所提出方法的完整性，GenDPDE-M 是处理与热搅拌相关的中尺度复杂流体和系统的最通用的拉格朗日方法。