论文标题
Peng：低密度二元气体混合物的运输特性计划
Peng: A program for transport properties of low-density binary gas mixtures
论文作者
论文摘要
分子桥实验和理论的基本特性。二元混合物的传输性能（扩散，热扩散，导热率和粘度）在实验中是可测量的，理论上定义明确，但很难以高精度进行计算。除了高临界性分子间势能曲线（PECS）之外，还需要基于PEC计算特性的可靠且高阶的解决方案程序。在这项工作中，我们介绍了一个名为Peng的计算机程序，该程序以数值进行碰撞集成，并以Chapman-Enskog时尚解决Boltzmann方程。该程序已被设计为执行解决方案过程的两个部分以进行任意顺序，因此没有硬编码的限制会阻止用户以更高的精度计算，除了RAM的量和所需的计算时间。 Peng以面向对象的编程（OOP）方式精心设计，这使该程序清晰易于修改。除了面向最终用户的程序外，Peng还被编译为动态共享库，可以随时扩展并嵌入用户程序中。
The fundamental properties of molecules bridge experiment and theory. Transport properties (diffusion, thermal diffusion, thermal conductivity and viscosity) of binary mixtures are measurable in experiments, and well-defined in theory, but difficult to compute with high accuracy. In addition to high-accuracy inter-molecular potential energy curves (PECs), a reliable and high-order solution program that compute the properties based on the PECs is required. In this work, we present a computer program called Peng that performs the collision integration numerically, and solves the Boltzmann equation in Chapman-Enskog fashion. The program has been devised to perform both parts of the solution procedure to arbitrary order, so that no hard-coded limitation will prevent a user from computing at higher precision, except the amount of RAM and the required computational time. Peng is well-designed in an Object-Oriented Programming (OOP) fashion, which make the program clear and easy to modify. In addition to the end-user oriented program, Peng is also compiled as a dynamic shared library that may readily be extended and embedded in users' programs.
