用格子Boltzmann和Brown动力学模拟比较半柔性聚合物的静态和动态性质
A comparison of the static and dynamic properties of a semi-flexible polymer using lattice-Boltzmann and Brownian dynamics simulations
摘要：
本文的目的是比较结果从格子玻尔兹曼和布朗动力学模拟的线性链分子。我们已经系统地改变了可能影响格子玻尔兹曼模拟的准确性的参数，包括网格分辨率、温度、聚合物质量和流体粘度。周期边界条件的影响被最小化的分析校正的不同的长程相互作用的周期和无界系统。晶格玻尔兹曼结果的扩散系数和劳斯模式弛豫时间被发现是不敏感的温度，这表明流体动力学阻滞的影响是小的。通过增加格子Boltzmann网格相对于聚合物尺寸的分辨率，获得扩散系数和弛豫时间的收敛结果;这些结果与布朗动力学在1- 2%内一致。
英文摘要：
The aim of this paper is to compare results from lattice-Boltzmann and Brownian dynamics simulations of linear chain molecules. We have systematically varied the parameters that may affect the accuracy of the lattice-Boltzmann simulations, including grid resolution, temperature, polymer mass, and fluid viscosity. The effects of the periodic boundary conditions are minimized by an analytic correction for the different long-range interactions in periodic and unbounded systems. Lattice-Boltzmann results for the diffusion coefficient and Rouse mode relaxation times were found to be insensitive to temperature, which suggests that effects of hydrodynamic retardation are small. By increasing the resolution of the lattice-Boltzmann grid with respect to the polymer size, convergent results for the diffusion coefficient and relaxation times were obtained; these results agree with Brownian dynamics to within 1--2%.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
