Jove
Visualize
联系我们
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

相关概念视频

Maxwell's Thermodynamic Relations01:23

Maxwell's Thermodynamic Relations

2.6K
Maxwell's thermodynamic relations are very useful in solving problems in thermodynamics. Each of Maxwell's relations relates a partial differential between quantities that can be hard to measure experimentally to a partial differential between quantities that can be easily measured. These relations are a set of equations derivable from the symmetry of the second derivatives and the thermodynamic potentials.
All thermodynamic potentials are exact differentials. Therefore, their second-order...
2.6K
Gibbs Free Energy02:39

Gibbs Free Energy

32.7K
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...
32.7K
Thermodynamic Potentials01:26

Thermodynamic Potentials

780
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...
780
Gibbs Free Energy and Thermodynamic Favorability02:23

Gibbs Free Energy and Thermodynamic Favorability

6.7K
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:
6.7K
Thermodynamic Systems01:06

Thermodynamic Systems

5.0K
A thermodynamic system is a set of objects whose thermodynamic properties are of interest. The system is considered to be embedded in its surroundings or the environment. The system and its environment can exchange heat and do work on each other through a boundary that separates them. However, the immediate surroundings of the system interact with it directly and therefore have a much stronger influence on its behavior and properties.
Consider an example of  tea boiling in a kettle. The...
5.0K
Calculating Standard Free Energy Changes02:49

Calculating Standard Free Energy Changes

20.7K
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...
20.7K

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

Mapping the Molecular Universe: Exploring Chemical Compound Space by Multiscale High-Throughput Screening and Machine Learning.

Journal of chemical information and modeling·2026
Same author

Fast Parametrization of Martini3 Models for Fragments and Small Molecules.

Journal of chemical theory and computation·2025
Same author

Fokker-Planck Score Learning: Efficient Free-Energy Estimation under Periodic Boundary Conditions.

The journal of physical chemistry. B·2025
Same author

Navigating chemical space: multi-level Bayesian optimization with hierarchical coarse-graining.

Chemical science·2025
Same author

Solvation free energies from neural thermodynamic integration.

The Journal of chemical physics·2025
Same author

Martignac: Computational Workflows for Reproducible, Traceable, and Composable Coarse-Grained Martini Simulations.

Journal of chemical information and modeling·2024

相关实验视频

Updated: Jun 8, 2025

Author Spotlight: Computing the Effects of a Local Radiofrequency Hyperthermia Intervention on Tumor Biomechanics
10:23

Author Spotlight: Computing the Effects of a Local Radiofrequency Hyperthermia Intervention on Tumor Biomechanics

Published on: December 1, 2023

364

神经热力学集成:来自基于能量的扩散模型的自由能量.

Bálint Máté1,2,3, François Fleuret2, Tristan Bereau1

  • 1Institute for Theoretical Physics, Heidelberg University, 69120 Heidelberg, Germany.

The journal of physical chemistry letters
|November 6, 2024
PubMed
概括
此摘要是机器生成的。

神经TI使用神经网络进行热力学集成 (TI) 进行自由能量计算. 这种方法从单个模拟中准确计算伦纳德-斯流体中的过剩化学潜力,从而降低了计算成本.

更多相关视频

Author Spotlight: Simulation and Analysis of the Temperature Rise of Ring Main Unit Equipment
04:35

Author Spotlight: Simulation and Analysis of the Temperature Rise of Ring Main Unit Equipment

Published on: July 5, 2024

1.7K
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

8.5K

相关实验视频

Last Updated: Jun 8, 2025

Author Spotlight: Computing the Effects of a Local Radiofrequency Hyperthermia Intervention on Tumor Biomechanics
10:23

Author Spotlight: Computing the Effects of a Local Radiofrequency Hyperthermia Intervention on Tumor Biomechanics

Published on: December 1, 2023

364
Author Spotlight: Simulation and Analysis of the Temperature Rise of Ring Main Unit Equipment
04:35

Author Spotlight: Simulation and Analysis of the Temperature Rise of Ring Main Unit Equipment

Published on: July 5, 2024

1.7K
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

8.5K

科学领域:

  • 计算化学是一种计算化学.
  • 统计力学就是统计力学.
  • 机器学习 机器学习

背景情况:

  • 热力学集成 (TI) 是一种严格的自由能量计算方法.
  • 在计算上,TI是昂贵的,需要采样许多中间组合.
  • 当前的TI方法在它们可以处理的自由度上是有限的.

研究的目的:

  • 开发一种更有效的热力学集成方法.
  • 为了降低自由能量计算的计算成本.
  • 为具有多个自由度的系统实现TI.

主要方法:

  • 提出的神经TI,一种使用可训练的神经网络进行TI的方法.
  • 参数化了一个依赖时间的哈密尔顿式,在系统之间进行插值.
  • 使用分数匹配目标优化了哈密尔顿式的梯度.
  • 利用基于能源的扩散模型来采样中间组合.

主要成果:

  • 神经TI准确地计算了莱纳德-斯流体的过量化学潜力.
  • 该方法从单个参考计算中执行TI.
  • 在没有模拟中间哈密尔顿数的情况下,实现了准确的自由能量变化.

结论:

  • 神经TI提供了一个计算效率高的替代传统TI.
  • 该方法证明了机器学习在自由能量计算中的潜力.
  • 神经IT可以克服当前IT方法在计算成本和系统复杂性方面的局限性.