由恒温器控制的输运性质：扩展的耗散粒子动力学恒温器
Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat
摘要：
我们介绍了一种变化的耗散粒子动力学（DPD）恒温器，允许控制分子流体的传输特性。标准的DPD恒温器仅作用于沿原子间轴的相对速度。我们的扩展包括阻尼的相对速度的垂直分量，但保持保存伽利略不变性的优势，并在我们的误差酒吧也流体力学。这导致了第二个摩擦参数，用于调整系统的传输特性。简单的Lennard-Jones流体和液态水的数值模拟证明了输运性质的非常敏感的行为，例如，粘度，对新的摩擦参数的强度。我们设想，新的恒温器将是非常有用的粗粒度和自适应分辨率模拟的软物质，其中的扩散常数和粘度的粗粒度模型通常是太高/低，分别相比，全原子模拟。
英文摘要：
We introduce a variation of the dissipative particle dynamics (DPD) thermostat that allows for controlling transport properties of molecular fluids. The standard DPD thermostat acts only on a relative velocity along the interatomic axis. Our extension includes the damping of the perpendicular components of the relative velocity, yet keeping the advantages of conserving Galilei invariance and within our error bar also hydrodynamics. This leads to a second friction parameter for tuning the transport properties of the system. Numerical simulations of a simple Lennard-Jones fluid and liquid water demonstrate a very sensitive behaviour of the transport properties, e.g., viscosity, on the strength of the new friction parameter. We envisage that the new thermostat will be very useful for the coarse-grained and adaptive resolution simulations of soft matter, where the diffusion constants and viscosity of the coarse-grained models are typically too high/low, respectively, compared to all-atom simulations.
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