摘要
介绍开发热力学计算软件的设计原理、特点及其应用。对用户输入的反应组元进行分子式解析，实现反应式的自动配平，通过调用可扩充的无机化合物热力学数据库对反应进行热力学计算，得到如反应Ｇｉｂｂｓ自由能、反应热及反应平衡常数等基本热力学参数，并将计算结果生成数据文件作为绘图软件的输入。该软件适用于实际体系的热力学计算，用户只需输入反应组元的活度，即可得到反应Ｇｉｂｂｓ自由能变化及气体分压或分压比（若有气体参与反应）与温度的变化关系。
The development, functions and application of a thermodynamic calculation software are introduced in this paper. The reaction equations can be balanced automatically by analysising the elements in the reaction components, and the thermodynamic functions such as Gibbs free energy, enthalpy and equilibrium constant can be calculated by using the expandable inorganic thermodynamic database. The calculation results can be presented in the format for the input of graph mode software. The user can easily obtain the relationships between temperature and change of Gibbs free energy, partial pressure (or ratio of partial pressure) of gas phase for actual reactions, with only requirements of activities of reaction components.
出处
《计算机与应用化学》
CAS
CSCD
1998年第6期373-377,共5页
Computers and Applied Chemistry
基金
中国科学院"九五"资源环境特别支持项目
