Visualizing free-energy landscapes for four hard disks
Visualizing free-energy landscapes for four hard disks
复制标题
可视化四个硬盘的自由能景观
DOI：
10.1103/physreve.102.062153
复制
发表时间：
2020
影响因子：
2.4
通讯作者：
Criddle, Keely
中科院分区：
文献类型：
--
作者：
Weeks, Eric R.;Criddle, Keely
我们提出了一个简单的模型系统与四个硬盘移动在一个圆形区域的自由能景观可以直接计算和可视化的二维和三维。我们为我们的系统构建了几个能源景观，我们探索的优势和局限性的理解系统动力学，特别是状态转换和自由能障碍之间的关系。我们还证明了区分系统动力学在真实的空间和那些在景观坐标的重要性，我们表明，必须采取适当的联合收割机动力学与势垒特性相结合，以了解过渡率。这个简单的模型提供了一个直观的方式来理解自由能景观，它说明了自由能景观可以有超过潜在的能源景观的好处。
We present a simple model system with four hard disks moving in a circular region for which free-energy landscapes can be directly calculated and visualized in two and three dimensions. We construct several energy landscapes for our system, and we explore the strengths and limitations of each in terms of understanding system dynamics, in particular the relationship between state transitions and free-energy barriers. We also demonstrate the importance of distinguishing between system dynamics in real space and those in landscape coordinates, and we show that care must be taken to appropriately combine dynamics with barrier properties to understand the transition rates. This simple model provides an intuitive way to understand free-energy landscapes, and it illustrates the benefits that free-energy landscapes can have over potential energy landscapes.