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arXiv 1107.5319cond-mat.stat-mechphysics.chem-ph
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非均匀流体的Langevin标度和分子动力学持续时间

On the Scaling of Langevin and Molecular Dynamics Persistence Times of Non-Homogeneous Fluids

Wilmer Olivares-Rivas, Pedro J. Colmenares

摘要:

各向异性流体的朗之万方程的解[Colmenares P. J; López F.和Olivares-Rivas W.,物理修订版E。2009,80061123]允许使用分子动力学数据评估位置相关的垂直和平行扩散系数。然而,朗之万动力学和分子动力学的时间尺度是不同的,需要一个持久概率弛豫时间的分析。在这里,我们展示了如何从Smoluchowski-Fokker-Planck方程(SE),与朗之万动力学,尺度与相应的分子动力学量的平均持久概率的解决方案。我们的SE垂直持续时间的评价在平衡的局部密度的简单积分。当适当地按垂直扩散系数标度时,它给出了与从分子动力学获得的很好的匹配。

英文摘要:

The solution of the Langevin equation of an anisotropic fluid [Colmenares P. J; López F. and Olivares-Rivas W., Phys. Rev E. 2009, 80061123] allowed the evaluation of the position dependent perpendicular and parallel diffusion coefficients, using Molecular Dynamics data. However, the time scale of the Langevin Dynamics and Molecular Dynamics are different and an anzat for the persistence probability relaxation time was needed. Here we show how the solution for the average persistence probability obtained from the Smoluchowski-Fokker-Planck equation (SE), associated to the Langevin Dynamics, scales with the corresponding Molecular Dynamics quantity. Our SE perpendicular persistence time is evaluated in terms of simple integrals over the equilibrium local density. When properly scaled by the perpendicular diffusion coefficient, it gives a good match with that obtained from Molecular Dynamics.

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。

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