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Multiresolution methods for materials modeling via coarse-graining

机译:通过粗粒度进行材料建模的多分辨率方法

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摘要

(cont.) time, while obtaining useful information about the thermodynamic behavior of the system. We show how statistical mechanics can be formulated using the wavelet transform as a coarse-graining technique. For small systems in which exact enumerations of all states is possible, we illustrate how the method recovers reasonably good estimates for physical properties (errors no more than 10%) with several orders of magnitude fewer operations than are required for an exact enumeration. In addition, we illustrate that errors introduced by the wavelet transform vanish in the neighborhood of fixed points of systems as determined by RG theory. Using scaling results from simulations at different length scales, we estimate the thermodynamic behavior of the original system without performing simulations on the full original system. In addition, we make the method adaptive by using fluctuation properties of the system to set criteria under which further coarse graining or refinement of the system is required. We demonstrate our method for the Ising universality class of problems. We also examine the applicability of the WAMC framework to polymer chains. Polymers are quintessential examples of the need for simulations at multiple scales: at one end, we can study short chains using quantum chemistry methods; yet polymers can have relaxation times on the order of seconds or longer, and molecular weights of 10⁶ or more. Even with modern computational resources, simulating behavior at long times or for long chains is still prohibitively expensive ...
机译:(续)时间,同时获得有关系统热力学行为的有用信息。我们展示了如何使用小波变换作为粗粒度技术来制定统计机制。对于可以对所有状态进行精确枚举的小型系统,我们说明了该方法如何以比精确枚举所需的操作少几个数量级的方式恢复对物理属性(误差不超过10%)的合理良好的估计。另外,我们说明了由小波变换引入的误差在由RG理论确定的系统的固定点附近消失。使用来自不同长度尺度的仿真的缩放结果,我们可以估算原始系统的热力学行为,而无需在整个原始系统上执行仿真。此外,我们通过使用系统的波动特性设置标准来使该方法具有适应性,在该标准下需要对系统进行进一步的粗粒度或细化。我们演示了针对Ising普遍性问题的方法。我们还研究了WAMC框架对聚合物链的适用性。聚合物是需要在多个尺度上进行模拟的典型例子:一方面,我们可以使用量子化学方法研究短链;另一方面,我们可以使用短链来研究短链。然而,聚合物的弛豫时间可以在数秒或更长的数量级上,分子量可以在10-5或更高。即使使用现代的计算资源,长时间或长链上的行为仿真仍然非常昂贵……

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