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関連する概念動画

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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関連する実験動画

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

効率的な自由エネルギー 静電電位配合オペレータに基づく簡素化された静電埋め込みQM/MMアプローチ

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
まとめ

量子力学/分子力学 (QM/MM) の新しい方法を開発しました この堅牢なアプローチは,濃縮相系における溶解および還酸化ポテンシャルを効率的に計算します.

科学分野:

  • コンピュータ化学
  • 物理化学
  • 分子モデリング

背景:

  • 化学と生物学では,正確な自由エネルギーの計算が不可欠です.
  • 周期的な境界条件 (PBC) に適応した量子力学/分子力学 (QM/MM) の方法は,凝縮相システムの効率的な静電処理を必要とする.

研究 の 目的:

  • PBCの下での自由エネルギー計算のための堅牢で効率的なQM/MMアプローチを開発する.
  • 静電埋め込みを使用して,溶解自由エネルギーとリドックスポテンシャルの正確な計算を可能にします.

主な方法:

  • QM/MMのアプローチを開発し,電気静的ポテンシャルフィット (ESPF) 充電オペレーターを使用した.
  • QM-MMの静電とQM-QMの相互作用のためのEwaldペアポテンシャルを組み合わせた滑らかな粒子網の合計.
  • 溶解とリドックスポテンシャル計算のための新しい結合パラメータを持つ熱力学統合 (TI) を実装した.

主要な成果:

  • QM/MM方法は,ab initio DFTと半経験的DFTBフレームワークと互換性があります.
  • 水中のアミノ酸アナログとアロマティックケトンの解離自由エネルギーとリドックスポテンシャルを計算した.
  • 計算データと実験データとの質的一致を達成した.

さらに関連する動画

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

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

Published on: May 27, 2020

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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

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

Published on: July 19, 2019

6.3K

関連する実験動画

Last 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
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

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

Published on: May 27, 2020

8.5K
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

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

Published on: July 19, 2019

6.3K

結論:

  • 開発されたESPFベースのQM/MMメソッドは,自由エネルギー計算のための効率的で堅固な枠組みを提供します.
  • この作業は,電気静的埋め込みQM/MMの方法論を使用して,通常の自由エネルギー計算を容易にする.
  • このアプローチは,凝縮された相での溶解と還酸化の可能性の研究に適しています.