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Equilibrium constant
About: Equilibrium constant is a research topic. Over the lifetime, 11920 publications have been published within this topic receiving 297117 citations.
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TL;DR: In this article, a molecular dynamics computer simulation method for calculating equilibrium constants for the formation of physical clusters of molecules is presented, which is based on Hill's formal theory of physical clustering.
Abstract: We present a molecular dynamics computer simulation method for calculating equilibrium constants for the formation of physical clusters of molecules. The method is based on Hill’s formal theory of physical clusters. In the method, a molecular dynamics calculation is used to calculate the average potential energy of a cluster of molecules as a function of temperature, and the equilibrium constants are calculated from the integral of the energy with respect to reciprocal temperature. The method is illustrated by calculations of the equilibrium constants for the formation of clusters of two to five water molecules that interact with each other by an intermolecular potential devised by Watts. The method is compared with other procedures for calculating the thermodynamic properties of clusters.
3,263 citations
TL;DR: A new suite of 10 programs concerned with equilibrium constants and solution equilibria is described, which includes data preparation programs, pretreatment programs, equilibrium constant refinement and post-run analysis.
2,779 citations
01 Aug 1981
TL;DR: In this paper, the authors present a molecular dynamics computer simulation method for calculating equilibrium constants for the formation of physical clusters of molecules based on Hill's formal theory of physical clustering, which is used to calculate the average potential energy of a cluster of molecules as a function of temperature and the equilibrium constants are calculated from the integral of the energy with respect to reciprocal temperature.
Abstract: : We present a molecular dynamics computer simulation method for calculating equilibrium constants for the formation of physical clusters of molecules. The method is based on Hill's formal theory of physical clusters. In the method, a molecular dynamics calculation is used to calculate the average potential energy of a cluster of molecules as a function of temperature, and the equilibrium constants are calculated from the integral of the energy with respect to reciprocal temperature. The method is illustrated by calculations of the equilibrium constants for the formation of clusters of two to five water molecules that interact with each other by an intermolecular potential devised by Watts. The method is compared with other procedures for calculating the thermodynamic properties of clusters. (Author)
2,629 citations
1,896 citations
TL;DR: In this paper, the authors compared the solubility of calcite, aragonite, and vaterite in CO2-H2O solutions between 0 and 90°C using the Debye-Huckel individual ion activity coefficients.
1,673 citations