标准和多体耗散粒子动力学中实验观测量对粗粒化的不变性
Invariance of experimental observables with respect to coarse-graining in standard and many-body dissipative particle dynamics
摘要：
耗散粒子动力学（DPD）是一种成熟的中尺度模拟方法。然而，长期以来一直存在着关于其（纯排斥）力场参数对温度的依赖性以及由此产生的实验观测值，如扩散率或表面张力，与粗粒化（CG）程度的变化的模糊性。在这里，我们重新审视CG度的作用，并重新推导出标准DPD模拟中的温度依赖性。因此，我们推导出一个缩放的输入变量，使系统属性不变的CG度，并说明了该方法的通用性，通过计算二元溶剂混合物的表面张力。然后，我们将此程序扩展到多体耗散粒子动力学（MDPD），并通过计算相同的混合物在CG度的范围内的表面张力，证明了这种较新的方法，这还没有被广泛应用到目前为止，也能够模拟复杂的流体的实际利益。
英文摘要：
Dissipative particle dynamics (DPD) is a well-established mesoscale simulation method. However, there have been long-standing ambiguities regarding the dependence of its (purely repulsive) force field parameter on temperature as well as the variation of the resulting experimental observables, such as diffusivity or surface tension, with coarse-graining (CG) degree. Here, we revisit the role of the CG degree and rederive the temperature dependence in standard DPD simulations. Consequently, we derive a scaling of the input variables that renders the system properties invariant with respect to CG degree, and illustrate the versatility of the method by computing the surface tensions of binary solvent mixtures. We then extend this procedure to many-body dissipative particle dynamics (MDPD) and, by computing surface tensions of the same mixtures at a range of CG degrees, demonstrate that this newer method, which has not been widely applied so far, is also capable of simulating complex fluids of practical interest.
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