通过部分体积更新的更快应变波动方法
Faster strain fluctuation methods through partial volume updates
摘要：
弹性系统的力学响应在空间上是不均匀的，这对分子模拟提出了特殊的挑战。对系统大小和形状的热波动进行采样的标准方法是通过一系列均匀变形来进行的，其幅度可能受到其最坚硬部分的严格限制。在这里，我们提出了一个蒙特卡罗算法，旨在规避这一困难，这可能是禁止在许多现代感兴趣的系统。通过单独变形随机选择的子体积，它自然地根据固有的不均匀性分布自发弹性波动的幅度。我们详细描述了这种“切片移动”的实现方式，是符合细致平衡。以交联聚合物的随机网络为例说明了它们的实际应用。
英文摘要：
Elastic systems that are spatially heterogeneous in their mechanical response pose special challenges for molecular simulations. Standard methods for sampling thermal fluctuations of a system's size and shape proceed through a series of homogeneous deformations, whose magnitudes can be severely restricted by its stiffest parts. Here we present a Monte Carlo algorithm designed to circumvent this difficulty, which can be prohibitive in many systems of modern interest. By deforming randomly selected subvolumes alone, it naturally distributes the amplitude of spontaneous elastic fluctuations according to intrinsic heterogeneity. We describe in detail implementations of such "slice moves" that are consistent with detailed balance. Their practical application is illustrated for a random network of cross-linked polymers.
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。
