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首页> 外文期刊>Journal of Computational Physics >Synchronous parallel kinetic Monte Carlo for continuum diffusion-reaction systems
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Synchronous parallel kinetic Monte Carlo for continuum diffusion-reaction systems

机译：连续扩散反应系统的同步并行动力学蒙特卡洛

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摘要

A novel parallel kinetic Monte Carlo (kMC) algorithm formulated on the basis of perfect time synchronicity is presented. The algorithm is intended as a generalization of the standard n-fold kMC method, and is trivially implemented in parallel architectures. In its present form, the algorithm is not rigorous in the sense that boundary conflicts are ignored. We demonstrate, however, that, in their absence, or if they were correctly accounted for, our algorithm solves the same master equation as the serial method. We test the validity and parallel performance of the method by solving several pure diffusion problems (i.e. with no particle interactions) with known analytical solution. We also study diffusion-reaction systems with known asymptotic behavior and find that, for large systems with interaction radii smaller than the typical diffusion length, boundary conflicts are negligible and do not affect the global kinetic evolution, which is seen to agree with the expected analytical behavior. Our method is a controlled approximation in the sense that the error incurred by ignoring boundary conflicts can be quantified intrinsically, during the course of a simulation, and decreased arbitrarily (controlled) by modifying a few problem-dependent simulation parameters. (C) 2007 Elsevier Inc. All rights reserved.
机译：提出了一种基于完美时间同步性的新型并行动力学蒙特卡罗算法。该算法旨在作为标准n倍kMC方法的概括，并在并行体系结构中轻松实现。就其当前形式而言，在忽略边界冲突的意义上，该算法并不严格。但是，我们证明，在没有它们的情况下，或者如果正确地说明了它们，我们的算法可以解决与串行方法相同的主方程。我们通过用已知的解析解解决几个纯扩散问题（即没有粒子相互作用）来测试该方法的有效性和并行性能。我们还研究了具有渐近行为的扩散反应系统，发现对于相互作用半径小于典型扩散长度的大型系统，边界冲突可以忽略不计，并且不会影响整体动力学演化，这与预期的解析一致。行为。从某种意义上说，我们的方法是一种受控近似，可以忽略由于边界冲突而引起的误差，可以在模拟过程中对其进行固有量化，并可以通过修改一些与问题相关的模拟参数来任意降低（控制）误差。 （C）2007 Elsevier Inc.保留所有权利。

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