论文标题
从单个模拟估计的Lennard-Jones液体的结构
Structure of the Lennard-Jones liquid estimated from a single simulation
论文作者
论文摘要
结合了最近的Piskulich-Thompson方法[Z. A. Piskulich和W. H. Thompson，{\ it J. Chem。物理。} {\ bf 152}，011102（2020）]具有异构理论，从单个模拟中，单个组件Lennard-Jones（LJ）系统的结构是在温度密度相图的几乎整个液体区域的任意状态下获得的。 LJ系统表现出两个温度范围，其中Van't Hoff的假设是，熵和熵力是独立的，是有效的。还讨论了一种从等位置的任意状态点评估结构的方法，还从等距上两个温度下的结构知识进行了讨论。我们认为，通常，可以从单个模拟中确定在整个温度范围内服从整个温度范围内的任何隐藏尺度不变系统的结构。
Combining the recent Piskulich-Thompson approach [Z. A. Piskulich and W. H. Thompson, {\it J. Chem. Phys.} {\bf 152}, 011102 (2020)] with isomorph theory, from a single simulation, the structure of a single-component Lennard-Jones (LJ) system is obtained at an arbitrary state point in almost the whole liquid region of the temperature-density phase diagram. The LJ system exhibits two temperature range where the van't Hoff's assumption that energetic and entropic forces are temperature independent is valid. A method to evaluate the structure at an arbitrary state point along an isochore from the knowledge of structures at two temperatures on the isochore is also discussed. We argue that, in general, the structure of any hidden scale-invariant system obeying the van't Hoff's assumption in the whole range of temperatures can be determined in the whole liquid region of the phase diagram from only a single simulation.
