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Thermodynamic Potentials01:26

Thermodynamic Potentials

1.5K
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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Free Energy Changes for Nonstandard States03:25

Free Energy Changes for Nonstandard States

13.3K
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:
13.3K
Van der Waals Equation01:10

Van der Waals Equation

6.1K
The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
6.1K
Calculating Standard Free Energy Changes02:49

Calculating Standard Free Energy Changes

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The free energy change for a reaction that occurs under the standard conditions of 1 bar pressure and at 298 K is called the standard free energy change. Since free energy is a state function, its value depends only on the conditions of the initial and final states of the system. A convenient and common approach to the calculation of free energy changes for physical and chemical reactions is by use of widely available compilations of standard state thermodynamic data. One method involves the...
24.6K
Van der Waals Interactions01:24

Van der Waals Interactions

70.0K
Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
70.0K
Potential-Energy Criterion for Equilibrium01:16

Potential-Energy Criterion for Equilibrium

889
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 the...
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Updated: Jan 11, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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从对相关性匹配中学习的自由能量函数用于动态密度函数理论.

Karnik Ram1,2, Jacobus Dijkman3,4, René van Roij5

  • 1TU Munich, School of Computation, Information and Technology, Munich, Germany.

Physical review. E
|November 18, 2025
PubMed
概括
此摘要是机器生成的。

对于古典密度函数理论 (cDFT) 所学习的神经自由能量函数现在可以在不需要再培训的情况下应用于动态密度函数理论 (DDFT). 这使得复杂的合体系统和不平衡动态的精确模拟成为可能.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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科学领域:

  • 统计力学就是统计力学.
  • 计算物理学的计算物理.
  • 体科学是一种体科学.

背景情况:

  • 经典密度函数理论 (cDFT) 和动态密度函数理论 (DDFT) 模型的多体体系统.
  • 准确的多余自由能功能是至关重要的,但往往是不可行的.
  • 之前的研究表明,对于cDFT,可以学习神经过剩的自由能量功能.

研究的目的:

  • 在不需要重新训练的情况下,将预先学习的神经过剩的自由能量功能应用于DDFT.
  • 使用DDFT模拟不平衡过度压缩的不均密度的动态.
  • 开发和应用DDFT的梯度流扩展用于大规范系统.

主要方法:

  • 利用通过对相关性匹配学到的神经过剩的自由能量功能.
  • 在外部潜力下模拟了三维Lennard-Jones系统,具有平面几何.
  • 扩展DDFT使用梯度流用于大规范模拟.

主要成果:

  • 在DDFT中成功应用已学习的函数式来模拟动态.
  • 在不均密度的DDFT和布朗动力学模拟之间取得了良好的一致性.
  • 展示了使用扩展DDFT的气体吸附系统的精确模拟.

结论:

  • 学习的自由能功能可以有效地转移到DDFT,从而消除了再培训的需要.
  • 这种方法可以准确有效地建模复杂的多体不平衡系统.
  • 该方法在诸如气体吸附研究等领域的应用方面表现有前途.