Jacobus Dijkman1,2, Marjolein Dijkstra3, René van Roij4

  • 1University of Amsterdam, Van 't Hoff Institute for Molecular Sciences, The Netherlands.

Physical review letters
|February 21, 2025
PubMed
概括

我们开发了一个神经网络来近似赫尔姆霍尔茨自由能量函数,这对于密度函数理论至关重要. 这种方法只使用半径分布函数准确预测系统行为,简化了复杂的模拟.

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The free energy change for a process taking place with reactants and products present under nonstandard conditions (pressures other than 1 bar; concentrations other than 1 M) is related to the standard free energy change according to this equation:
 
where R is the gas constant (8.314 J/K·mol), T is the absolute temperature in kelvin, and Q is the reaction quotient. This equation may be used to predict the spontaneity of a process under any given set of conditions.
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