温度加速蒙特卡罗（TAMC）：一种对非分析集体变量的自由能表面进行采样的方法
Temperature Accelerated Monte Carlo (TAMC): a method for sampling the free energy surface of non-analytical collective variables
摘要：
介绍了一种新的方法来模拟稀有事件的物理。该方法是温度加速分子动力学的一种扩展，当用来描述罕见事件的集体变量是非分析性的或如此复杂以至于计算它们的导数是不实际的时，该方法就被使用了。我们通过研究Lennard-Jones颗粒样品中的均匀结晶来说明该方法的功能。通过引入一个新的集体变量，我们称之为有效核尺寸$\mathcal N$的过程进行了研究。我们计算了自由能垒和临界核的尺寸，结果与文献中的数据一致。我们还进行了模拟，在液相区的相图。我们发现一个自由能曲线单调增长的核的大小，符合液体域。
英文摘要：
We introduce a new method to simulate the physics of rare events. The method, an extension of the Temperature Accelerated Molecular Dynamics, comes in use when the collective variables introduced to characterize the rare events are either non-analytical or so complex that computing their derivative is not practical. We illustrate the functioning of the method by studying the homogeneous crystallization in a sample of Lennard-Jones particles. The process is studied by introducing a new collective variable that we call Effective Nucleus Size $\mathcal N$. We have computed the free energy barriers and the size of critical nucleus, which result in agreement with data available in literature. We have also performed simulations in the liquid domain of the phase diagram. We found a free energy curve monotonically growing with the nucleus size, consistent with the liquid domain.
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。
