Database of chemical reactions designed to achieve thermodynamic consistency automatically
Database of chemical reactions designed to achieve thermodynamic consistency automatically
复制标题
旨在自动实现热力学一致性的化学反应数据库
DOI：
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发表时间：
2001
期刊：
影响因子：
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通讯作者：
K. Murray
中科院分区：
文献类型：
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作者：
P. M. May;K. Murray
描述了水溶液中化学反应热力学参数的大型数据库和相关计算机软件的开发。其目的是解决目前限制水性多组分混合物化学建模的一些不确定性。现在可以使用计算机软件包，可以逐步了解新的实验数据、关键数据评估和已确定的化学趋势，以便可以快速、方便地进行合理且最新的热力学计算。这是通过存储来自文献的大量（本质上不一致的）化学数据并由此通过自动方式产生一组一致的质量平衡方程来实现的。简要概述了在此过程中做出的化学和数值判断的基础。特别关注选择最佳热力学值和最佳反应线性组合的标准。
The development of a large database, and associated computer software, for thermodynamic parameters of chemical reactions in aqueous solution is described. The aim has been to tackle some of the uncertainties that currently restrict the chemical modeling of aqueous, multicomponent mixtures. A computer package is now available that can be informed progressively of new experimental data, critical data evaluations, and established chemical trends so that sound and up-to-date thermodynamic calculations can be quickly and conveniently performed. This has been accomplished by storing a large amount of (inherently inconsistent) chemical data from the literature and, from this, producing a consistent set of mass balance equations by automatic means. The basis of the chemical and numerical judgments made during this process is briefly outlined. The criteria for selection of the best thermodynamic values and of the best linear combinations of reactions are given particular attention.