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相关概念视频

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...
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Gibbs Free Energy02:39

Gibbs Free Energy

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One of the challenges of using the second law of thermodynamics to determine if a process is spontaneous is that it requires measurements of the entropy change for the system and the entropy change for the surroundings. An alternative approach involving a new thermodynamic property defined in terms of system properties only was introduced in the late nineteenth century by American mathematician Josiah Willard Gibbs. This new property is called the Gibbs free energy (G) (or simply the free...
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Chemical and Solubility Equilibria02:21

Chemical and Solubility Equilibria

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The free energy change associated with dissolving a solute in a liter of solvent is called the free energy of a solution, ΔGsolution. The overall ΔGsolution is expressed as the balance of ΔGinteraction against the always-favorable free-energy of mixing, ΔGmixing. Solution formation is favorable if  ΔGsolution is less than zero, whereas it is unfavorable if ΔGsolution is greater than zero. In short, for a solution to form and complete dissolution to take place,...
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Gibbs Free Energy and Thermodynamic Favorability02:23

Gibbs Free Energy and Thermodynamic Favorability

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The spontaneity of a process depends upon the temperature of the system. Phase transitions, for example, will proceed spontaneously in one direction or the other depending upon the temperature of the substance in question. Likewise, some chemical reactions can also exhibit temperature-dependent spontaneities. To illustrate this concept, the equation relating free energy change to the enthalpy and entropy changes for the process is considered:
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Thermodynamic Potentials01:26

Thermodynamic Potentials

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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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Chemical Equilibria: Systematic Approach to Equilibrium Calculations01:21

Chemical Equilibria: Systematic Approach to Equilibrium Calculations

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Equilibrium calculations for systems involving multiple equilibria are often complex. For example, to calculate the solubility of a sparingly soluble salt in an aqueous solution in the presence of a common ion, one must consider all the equilibria in this solution. Calculations for these systems can be complicated and tedious, so a systematic approach with a series of steps is often helpful. The process is detailed below.
The first step is to identify all the chemical reactions involved, The...
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Updated: Jan 17, 2026

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
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一个一般化的固体溶液框架,用于吉布斯自由能量计算.

Yang Huang1,2,3, Jingrun Chen2,3,4

  • 1School of Artificial Intelligence and Data Science, University of Science and Technology of China, Hefei 230026, China.

Journal of chemical theory and computation
|September 17, 2025
PubMed
概括
此摘要是机器生成的。

本研究介绍了一种使用图形神经网络来计算合金的吉布斯自由能量的一般化固体溶液模型. 该模型准确地预测了Mo-Nb-Ta-W等复杂系统的相位过渡和图表.

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科学领域:

  • 材料科学 材料科学 材料科学
  • 计算材料科学科学 计算材料科学
  • 热力学是一种热力学.

背景情况:

  • 计算配置的吉布斯自由能量对于预测合金行为至关重要.
  • 像集群扩张这样的现有方法在适用性和准确性方面存在局限性.

研究的目的:

  • 开发一个通用的固体溶液模型,用于准确的吉布斯自由能量计算.
  • 统一现有方法,使其在晶体结构中广泛适用.

主要方法:

  • 使用基于晶体图的现场能源方法与线性图神经网络.
  • 纳入平均场理论的分数占用和理想的混合.
  • 实施软max转换,梯度投影和复规化用于组合控制.

主要成果:

  • 在Mo-Nb-Ta-W系统中获得了1.24 meV的平均绝对误差 (MAE).
  • 准确预测二元合金的相位过渡温度和类型 (分离,顺序-失序).
  • 成功预测了三元相图,并确定了凸船体下方的稳定配置.

结论:

  • 一般化固体溶液模型为热力学计算提供了一种统一且广泛适用的方法.
  • 该模型对复杂的合金系统具有很高的预测准确性.
  • 这种方法推进了预测相位图和材料在有限温度下的行为.