SGTPy: A Python Code for Calculating the Interfacial Properties of Fluids Based on the Square Gradient Theory Using the SAFT-VR Mie Equation of State.
SGTPy: A Python Code for Calculating the Interfacial Properties of Fluids Based on the Square Gradient Theory Using the SAFT-VR Mie Equation of State.
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SGTPy：使用 SAFT-VR 米氏状态方程基于平方梯度理论计算流体界面特性的 Python 代码。
DOI：
10.1021/acs.jcim.0c01324
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发表时间：
2021
影响因子：
5.6
通讯作者：
Mejía A
中科院分区：
文献类型：
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作者：
Mejía A
在这项工作中，我们展示了SGTPy，这是一个Python开源代码，用于计算纯流体和流体混合物的界面性质（界面浓度分布和界面张力或表面张力）。SGTPy采用平方梯度理论（SGT）耦合到采用Mie势的可变范围的统计关联流体理论（SAFT-VR-Mie）。SGTPy使用标准的Python数值包（即，NumPy、SciPy），并可在xmlyter笔记本下使用。其特点是计算相稳定性、相平衡、界面性质，以及优化纯流体和多组分混合物的汽-液、液-液和汽-液-液平衡的SGT和SAFT参数。相平衡计算包括两相和多相闪蒸、气泡和露点以及切平面距离。对于界面性质的计算，SGTPy结合了几种选择来解决界面浓度，如路径技术，辅助时间函数和正交配置。此外，SGTPy代码允许包含来自其他语言的子程序（例如，Fortran和C++），这为将来的扩展或从其他代码中回收经过测试和优化的子例程提供了可能性。支持性信息包括对SAFT-VR-Mie状态方程与SGT耦合所需的理论表达式的回顾。SGTPy的使用和功能通过在Applyter笔记本上针对两相和三相平衡中的纯流体和二元及三元混合物的情况逐步编写的示例进行说明。SGTPy代码可以从https://github.com/gustavochm/SGTPy下载。
In this work, we showcase SGTPy, a Python open-source code developed to calculate interfacial properties (interfacial concentration profiles and interfacial or surface tension) for pure fluids and fluid mixtures. SGTPy employs the Square Gradient Theory (SGT) coupled to the Statistical Associating Fluid Theory of Variable Range employing a Mie potential (SAFT-VR-Mie). SGTPy uses standard Python numerical packages (i.e., NumPy, SciPy) and can be used under Jupyter notebooks. Its features are the calculation of phase stability, phase equilibria, interfacial properties, and the optimization of the SGT and SAFT parameters for vapor–liquid, liquid–liquid and vapor–liquid–liquid equilibria for pure fluids and multicomponent mixtures. Phase equilibrium calculations include two-phase and multiphase flash, bubble and dew points, and the tangent plane distance. For the computation of interfacial properties, SGTPy incorporates several options to solve the interfacial concentration, such as the path technique, an auxiliary time function, and orthogonal collocation. Additionally, the SGTPy code allows the inclusion of subroutines from other languages (e.g., Fortran, and C++) through Cython and f2py Python tools, which opens the possibility for future extensions or recycling tested and optimized subroutines from other codes. Supporting Information includes a review of the theoretical expressions required to couple SAFT-VR-Mie equation of state with the SGT. The use and capabilities of SGTPy are illustrated through step by step examples written on Jupyter notebooks for the cases of pure fluids and binary and ternary mixtures in bi- and three- phasic equilibria. The SGTPy code can be downloaded from https://github.com/gustavochm/SGTPy.