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相关概念视频

Energy Diagrams - II01:10

Energy Diagrams - II

11.7K
Energy diagrams are important to understand the dynamics of a system. The topology of an energy diagram helps illustrate the equilibrium points of the system.
The point in the energy diagram at which the system’s potential energy is the lowest is known as the local minima. The system tends to stay in this position indefinitely unless acted upon by a net force. The slope of the potential energy diagram at the local minima is zero, indicating that zero net force is acting on the system. The...
11.7K
Calculating Standard Free Energy Changes02:49

Calculating Standard Free Energy Changes

24.6K
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
Gibbs Free Energy02:39

Gibbs Free Energy

37.9K
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...
37.9K
Free Energy and Equilibrium02:56

Free Energy and Equilibrium

26.8K
The free energy change for a process may be viewed as a measure of its driving force. A negative value for ΔG represents a driving force for the process in the forward direction, while a positive value represents a driving force for the process in the reverse direction. When ΔGrxn is zero, the forward and reverse driving forces are equal, and the process occurs in both directions at the same rate (the system is at equilibrium).
Recall that Q is the numerical value of the mass action...
26.8K
Free Energy and Equilibrium00:55

Free Energy and Equilibrium

8.5K
The free energy change for a process may be viewed as a measure of its driving force. A negative value for ΔG represents a driving force for the process in the forward direction, while a positive value represents a driving force for the process in the reverse direction. When ΔG is zero, the forward and reverse driving forces are equal, and the process occurs in both directions at the same rate (the system is at equilibrium).
The reaction quotient, Q, is a convenient measure of the...
8.5K
Free Energy01:21

Free Energy

51.6K
Free energy—abbreviated as G for the scientist Gibbs who discovered it—is a measurement of useful energy that can be extracted from a reaction to do work. It is the energy in a chemical reaction that is available after entropy is accounted for. Reactions that take in energy are considered endergonic and reactions that release energy are exergonic. Plants carry out endergonic reactions by taking in sunlight and carbon dioxide to produce glucose and oxygen. Animals, in turn, break...
51.6K

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相关实验视频

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Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
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非平衡轨迹采样 (NETS) 方法用于生成自由能量景观和稳定状态分布.

Mohsen Farshad1, Akwasi Nana Prempeh Ansah-Antwi1, Pedro H Amorim Valença1

  • 1Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, USA.

The Journal of chemical physics
|December 10, 2025
PubMed
概括

本研究引入了一种新方法,使用短模拟来计算自由能量概况和稳定状态分布. 这种方法有助于理解复杂的材料和工程过程.

科学领域:

  • 计算化学计算化学
  • 材料科学 材料科学 材料科学
  • 化学工程是化学工程的重要组成部分.

背景情况:

  • 计算自由能量概况对于理解分子过程至关重要.
  • 现有的方法通常需要平衡模拟或对系统的先验知识.

研究的目的:

  • 开发一种新的,多用途的方法来构建自由能量概况和稳定状态分布.
  • 为了使平衡和非平衡模拟轨迹的分析.
  • 为各种应用提供有关速率限制配置的见解.

主要方法:

  • 使用一系列短模拟与不同的初始条件.
  • 追踪最终状态以构建一个过渡矩阵.
  • 使用过渡矩阵的初级固有向量来确定稳定状态分布和自由能量配置文件.

主要成果:

  • 成功生成了一维屏障潜力的自由能量配置文件.
  • 在温度梯度 (热泳) 下准确捕获粒子分布.
  • 证明了该方法的有效性,而无需先前了解自由能源格局.

结论:

  • 这种新的方法提供了一种有效的方式来确定自由能量概况和稳定状态分布.

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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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  • 适用于各种领域,包括运输过程,复杂化和吸附.
  • 它为材料和工程应用的进步提供了潜力.