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相关概念视频

Entropy Change in Reversible Processes01:10

Entropy Change in Reversible Processes

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In the Carnot engine, which achieves the maximum efficiency between two reservoirs of fixed temperatures, the total change in entropy is zero. The observation can be generalized by considering any reversible cyclic process consisting of many Carnot cycles. Thus, it can be stated that the total entropy change of any ideal reversible cycle is zero.
The statement can be further generalized to prove that entropy is a state function. Take a cyclic process between any two points on a p-V diagram.
2.5K
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
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...
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Energy Diagrams - II01:10

Energy Diagrams - II

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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...
4.6K
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
Hückel's Rule Diagram of π MOs: Frost Circle01:08

Hückel's Rule Diagram of π MOs: Frost Circle

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The Frost circle or the inscribed polygon method is a graphical method for determining the relative energies of π molecular orbitals (MOs) for planar, fully conjugated, and monocyclic compounds. This method was first described by A. A. Frost and Boris Musulin in 1953.
A Frost circle is constructed by drawing a polygon whose number of edges is equal to the number of carbons of the given cyclic system, with one of the vertices pointing down. Then, a circle is drawn enclosing the polygon so...
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相关实验视频

Updated: Jun 7, 2025

Author Spotlight: An Optimized Automated Method for Investigating Retinoic Acid Receptors in Neuronal Mitochondria
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Author Spotlight: An Optimized Automated Method for Investigating Retinoic Acid Receptors in Neuronal Mitochondria

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贝叶斯式方法用于计算循环扰动图的自由能量.

Xinqiang Ding1, John Drohan1

  • 1Department of Chemistry, Tufts University, 62 Talbot Avenue, Medford, Massachusetts 02155, United States.

Journal of chemical theory and computation
|November 19, 2024
PubMed
概括
此摘要是机器生成的。

这项研究介绍了CBayesMBAR,这是计算自由能量差异的新贝叶斯方法. 它通过利用分子模拟中扰动图中的循环一致性条件来提高准确性.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Inherent Dynamics Visualizer, an Interactive Application for Evaluating and Visualizing Outputs from a Gene Regulatory Network Inference Pipeline
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科学领域:

  • 计算化学的计算化学
  • 统计力学 统计力学
  • 生物物理学的生物物理.

背景情况:

  • 在分子模拟中,计算多个状态之间的自由能量差异至关重要.
  • 通常使用循环的扰动图,循环一致性条件 (循环周围的零自由能量) 可以提高准确性.
  • 现有的方法可能无法充分利用这一条件.

研究的目的:

  • 开发一个有原则的贝叶斯方法,将跨周期的自由能量计算结合起来.
  • 通过强制执行循环一致性来提高自由能量差异估计的准确性.
  • 将新方法与现有方法进行比较.

主要方法:

  • 提出了合贝叶斯多态贝内特接受率 (CBayesMBAR) 方法.
  • 应用于CBayesMBAR的系统,包括波器和蛋白质-连接体结合.
  • 将CBayesMBAR与忽视循环一致性和循环结束校正的方法进行比较.

主要成果:

  • CBayesMBAR实现了更准确的自由能量差异计算.
  • 该方法在和振荡器和蛋白质-连接体结合的自由能量方面都表现出卓越的性能.
  • CBayesMBAR的表现优于循环结束校正方法.

结论:

  • CBayesMBAR方法有效地利用循环一致性条件来改进自由能量计算.
  • 这种方法为多状态自由能量计算提供了更准确和更强大的替代方案.
  • CBayesMBAR在计算自由能量计算领域取得了进展.