气相系统的平衡成分

IF 2.4 Q3 Computer Science

Journal of Theoretical & Computational Chemistry Pub Date : 2020-11-01 DOI:10.1142/s0219633620500248

V. Povarov, A. Keresten

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引用次数: 0

摘要

提出了一种计算单相多组分体系在宽温度、压力和元素组成范围内平衡组成的新方法。它是基于化学反应坐标空间中热力学势面的斜率的积分特性的最小化。将该算法应用于火山气体中氟里昂热力学稳定性区域的定义和金星大气含硫组分高度分布平衡剖面的构建。

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Equilibrium compositions in gas phase systems

A new method of calculation of equilibrium compositions of single-phase multicomponent systems in a wide range of temperatures, pressures, and elemental compositions is proposed. It is based on the minimization of the integral characteristic of the slope of the thermodynamic potential surface in the space of coordinates of chemical reactions. The proposed algorithm is applied to the definition of area of the thermodynamic stability of freons in volcanic gases and to the construction of the equilibrium profiles of the height distribution of sulphur-containing components of Venusian atmosphere.

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来源期刊

Journal of Theoretical & Computational Chemistry 化学-化学综合

CiteScore

1.70

自引率

0.00%

发文量

审稿时长

3 months

期刊介绍： The Journal of Theoretical and Computational Chemistry (JTCC) is an international interdisciplinary journal aimed at providing comprehensive coverage on the latest developments and applications of research in the ever-expanding field of theoretical and computational chemistry. JTCC publishes regular articles and reviews on new methodology, software, web server and database developments. The applications of existing theoretical and computational methods which produce significant new insights into important problems are also welcomed. Papers reporting joint computational and experimental investigations are encouraged. The journal will not consider manuscripts reporting straightforward calculations of the properties of molecules with existing software packages without addressing a significant scientific problem. Areas covered by the journal include molecular dynamics, computer-aided molecular design, modeling effects of mutation on stability and dynamics of macromolecules, quantum mechanics, statistical mechanics and other related topics.