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Calculating Standard Free Energy Changes02:49

Calculating Standard Free Energy Changes

22.0K
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...
22.0K
Calculations of Electric Potential II01:27

Calculations of Electric Potential II

1.8K
An electric dipole is a system of two equal but opposite charges, separated by a fixed distance. This system is used to model many real-world systems, including atomic and molecular interactions. One of these systems is the water molecule, but only under certain circumstances. These circumstances are met inside a microwave oven, where electric fields with alternating directions make the water molecules change orientation. This vibration is equivalent to heat at the molecular level.
Consider a...
1.8K
The Nernst Equation02:59

The Nernst Equation

42.2K
Nonstandard Reaction Conditions
The interconnection between standard cell potentials and various thermodynamic parameters such as the standard free energy change ΔG° and equilibrium constant K has been previously explored. For example, a redox reaction involving zinc(II) and tin(II) ions at 1 M concentration with Eºcell = +0.291 V and ΔG° = −56.2 kJ is spontaneous.
42.2K
Energy Associated With a Charge Distribution01:21

Energy Associated With a Charge Distribution

1.6K
The work done to bring a charge through a distance r is given by the potential difference between the initial and the final position. To assemble a collection of point charges, the total work done can be expressed in terms of the product of each pair of charges divided by their separation distance, defined with respect to a suitable origin. Solving this expression gives the energy stored in a point charge distribution.
1.6K
Gauss's Law: Problem-Solving01:10

Gauss's Law: Problem-Solving

2.1K
Gauss's law helps determine electric fields even though the law is not directly about electric fields but electric flux. In situations with certain symmetries (spherical, cylindrical, or planar) in the charge distribution, the electric field can be deduced based on the knowledge of the electric flux. In these systems, we can find a Gaussian surface S over which the electric field has a constant magnitude. Furthermore, suppose the electric field is parallel (or antiparallel) to the area...
2.1K
Coulomb's Law01:30

Coulomb's Law

10.0K
Experiments with electric charges have shown that if two objects each have an electric charge, they exert an electric force on each other. The magnitude of the force is linearly proportional to the net charge on each object and inversely proportional to the square of the distance between them. The direction of the force vector is along the imaginary line joining the two objects and is dictated by the signs of the charges involved.
Newton's third law applies to the Coulomb force — the...
10.0K

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相关实验视频

Updated: Sep 10, 2025

Finite Element Modelling of a Cellular Electric Microenvironment
08:23

Finite Element Modelling of a Cellular Electric Microenvironment

Published on: May 18, 2021

3.5K

基于静电潜能装配操作器的简化静电嵌入QM/MM方法的有效自由能量

Simone Bonfrate1, Nicolas Ferré1, Miquel Huix-Rotllant1

  • 1Aix Marseille Univ, CNRS, ICR, Marseille 13013, France.

Journal of chemical information and modeling
|August 26, 2025
PubMed
概括

我们开发了一种新的量子力学/分子力学 (QM/MM) 方法, 这种强大的方法有效地计算了凝聚相系统中的溶解和氧化还原潜力.

科学领域:

  • 计算化学
  • 物理化学
  • 分子建模

背景情况:

  • 精确的自由能量计算在化学和生物学中至关重要.
  • 适应周期边界条件 (PBC) 的量子力学/分子力学 (QM/MM) 方法需要对凝聚相系统进行高效的静电处理.

研究的目的:

  • 在PBC下开发一个强大而高效的QM/MM方法.
  • 通过静电嵌入来准确计算溶解自由能量和氧化还原潜力.

主要方法:

  • 开发了一种使用静电电位 (ESPF) 充电运算符的QM/MM方法.
  • 对于QM-MM静电和QM-QM相互作用的联合光滑粒子网Ewald总和和Ewald对潜力.
  • 实现了热力学集成 (TI),用于溶解和氧化还原潜力计算的新合参数.

主要成果:

  • QM/MM 方法与初始的 DFT 和半实证的 DFTB 框架兼容.
  • 在水中的氨基酸类似物和芳香的自由溶解能量和氧化还原潜力.
  • 在计算和实验数据之间取得了定性一致.

结论:

  • 基于ESPF开发的QM/MM方法为免费能源计算提供了高效和稳健的框架.

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

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Last Updated: Sep 10, 2025

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

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  • 这项工作使用静电嵌入式QM/MM方法进行常规的自由能量计算.
  • 该方法适用于凝结阶段的溶解和氧化还原潜力研究.