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Updated: Jun 28, 2025

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
11:03

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

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完全动态的有限系统的自我能量:公式和基准

Fabien Bruneval1, Arno Förster2

  • 1Université Paris-Saclay, CEA, Service de recherche en Corrosion et Comportement des Matériaux, SRMP, 91191 Gif-sur-Yvette, France.

Journal of chemical theory and computation
|April 11, 2024
PubMed
概括

该研究介绍了G3W2,这是计算电子准粒子能量的新方法. 这种先进的GW近似在大多数计算中并不能显著改善像G0W0这样更简单的方法,尽管它在特定的自相一致的情况下提供了轻微的收益.

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Free Energy Changes for Nonstandard States

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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Thermodynamic Potentials

Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
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Potential energy or potential function plays an essential role in determining the stability of a mechanical system. If a system is subjected to both gravitational and elastic forces, the potential function of the system can be expressed as the algebraic sum of gravitational and elastic potential energy. If the system is in equilibrium and is displaced by a small amount, then the work done on the system equals the negative of the change in the system's potential energy from the initial to...
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