GeoPS: An interactive visual computing tool for thermodynamic modelling of phase equilibria
GeoPS: An interactive visual computing tool for thermodynamic modelling of phase equilibria
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DOI：
10.1111/jmg.12626
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发表时间：
2021-07
影响因子：
3.4
通讯作者：
Hua Xiang;J. Connolly
中科院分区：
文献类型：
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作者：
Hua Xiang;J. Connolly
地质相关相的热力学数据的可用性使得计算整个类地行星地幔和地壳的稳定相关系成为可能。GeoPS （http://www.geops.org）就是为此目的设计的程序，其中的输入和输出都是通过直观的图形用户界面完成的。GeoPS基于一种新的Gibbs能量最小化算法提供了广泛的相平衡计算。该算法通过在线性规划步骤（确定稳定相组成）和非线性规划步骤（改进线性规划期间估计的组成）之间的连续交替，为相平衡问题提供了异常鲁棒和计算效率高的解决方案。应用包括计算各种类型的相图和路径相关的相分馏。通过将易于使用的图形用户界面与强大而高效的求解器相结合，GeoPS使研究人员和学生只需最少的培训就可以访问相平衡建模，并为理解自然相关系和规划实验工作提供了强大的工具。
The availability of thermodynamic data for geologically relevant phases has made practical the calculation of stable phase relations throughout the mantle and crust of terrestrial planets. GeoPS (http://www.geops.org) is a program designed for this purpose in which both input and output are done through an intuitive graphical user interface. GeoPS provides a wide range of phase equilibrium calculations based on a novel Gibbs energy minimization algorithm. The algorithm provides for exceptionally robust and computationally efficient solution to the phase equilibrium problem by successive alternation between a linear programming step to identify stable phase compositions and a non‐linear programming step to refine the compositions estimated during the linear programming. Applications include calculation of various types of phase diagrams and path‐dependent phase fractionation. By combining an easy‐to‐use graphical user interface with a robust and efficient solver, GeoPS makes phase equilibrium modelling accessible to researchers and students with minimal training and provides a powerful tool for understanding natural phase relations and for planning experimental work.