用Monte Carlo方法估算高尺寸非对称硬球混合物中的耗尽势
Monte Carlo methods for estimating depletion potentials in highly size-asymmetrical hard sphere mixtures
摘要：
我们调查蒙特卡罗模拟策略，用于确定有效的（“耗尽”）之间的潜力一对硬球浸没在一个密集的海洋小得多的硬球。两条路线的耗尽潜力被认为是。第一个是基于一个大的领域中存在的其他插入概率的估计，我们描述和比较三个这样的方法。第二条路线利用集体（集群）更新采样的耗尽潜力作为分离的大粒子的函数，我们描述了两种这样的方法。对于这两条路线，我们发现，在高密度的小颗粒的采样效率可以大大提高利用“几何捷径”，集中在一个子集的小颗粒的计算工作。我们描述的所有方法都可以很容易地扩展到通过任意势相互作用的粒子。
英文摘要：
We investigate Monte Carlo simulation strategies for determining the effective ("depletion") potential between a pair of hard spheres immersed in a dense sea of much smaller hard spheres. Two routes to the depletion potential are considered. The first is based on estimates of the insertion probability of one big sphere in the presence of the other; we describe and compare three such methods. The second route exploits collective (cluster) updating to sample the depletion potential as a function of the separation of the big particles; we describe two such methods. For both routes we find that the sampling efficiency at high densities of small particles can be enhanced considerably by exploiting `geometrical shortcuts' that focus the computational effort on a subset of small particles. All the methods we describe are readily extendable to particles interacting via arbitrary potentials.
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