论文标题
Uhlenbeck-Ford模型：精确的病毒系数和应用作为流体阶段自由能计算中的参考系统
The Uhlenbeck-Ford model: Exact virial coefficients and application as a reference system in fluid-phase free-energy calculations
论文作者
论文摘要
考虑到所有病毒系数可以准确地评估原则上，因此最初是针对不完美气体的理论研究提出的ullenbeck-ford（UF）模型。在这里，除了计算先前未知的系数B11至B13外，我们还使用分子模拟技术评估了其作为流体相位自由能计算中参考系统的适用性。我们的结果表明，尽管UF模型本身过于柔软，但适当缩放的Uhlenbeck-Ford（SUF）模型提供了可靠的参考系统，可以允许精确的流体相位自由能计算，而无需中间参考模型。实际上，除了已知自由能的精度和方便的缩放特性之外，流体是多种SUF模型的唯一热力学稳定相。这组有利的特性可能有可能使Suf流体相位参考系统与Harmonic和Einstein固体作为固相自由能计算的参考系统的标准作用相等。
The Uhlenbeck-Ford (UF) model was originally proposed for the theoretical study of imperfect gases, given that all its virial coefficients can be evaluated exactly, in principle. Here, in addition to computing the previously unknown coefficients B11 through B13, we assess its applicability as a reference system in fluid-phase free-energy calculations using molecular simulation techniques. Our results demonstrate that, although the UF model itself is too soft, appropriately scaled Uhlenbeck- Ford (sUF) models provide robust reference systems that allow accurate fluid-phase free-energy calculations without the need for an intermediate reference model. Indeed, in addition to the accuracy with which their free energies are known and their convenient scaling properties, the fluid is the only thermodynamically stable phase for a wide range of sUF models. This set of favorable properties may potentially put the sUF fluid-phase reference systems on par with the standard role that harmonic and Einstein solids play as reference systems for solid-phase free-energy calculations.
