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Theory of Metallic Conduction01:17

Theory of Metallic Conduction

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The conduction of free electrons inside a conductor is best described by quantum mechanics. However, a classical model makes predictions close to the results of quantum mechanics. It is called the theory of metallic conduction.
In this theory, Newton's second law of motion is used to determine the acceleration of an electron in the presence of an applied electric field. Then, its velocity is expressed via this acceleration.
An electron moves through the crystal, containing positive ions,...
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Thermodynamics: Activity Coefficient01:24

Thermodynamics: Activity Coefficient

2.7K
Activity is the measure of the effective concentration of the species in solution. It can be expressed as the product of the molar concentration of the species and its activity coefficient. The activity coefficient is a dimensionless quantity and depends on the total ionic strength of the solution.
The activity coefficient is a measure of the deviation from ideal behavior. When the ionic strength of the solution is minimal, the activity coefficient of an ionic species is close to unity, making...
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Thermodynamic Potentials01:26

Thermodynamic Potentials

1.5K
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...
1.5K
Thermal Sigmatropic Reactions: Overview01:16

Thermal Sigmatropic Reactions: Overview

2.4K
Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in 1,5-hexadiene, referred...
2.4K
Mechanisms of Heat Transfer II01:20

Mechanisms of Heat Transfer II

4.1K
In convection, thermal energy is carried by the large-scale flow of matter. Ocean currents and large-scale atmospheric circulation, which result from the buoyancy of warm air and water, transfer hot air from the tropics toward the poles and cold air from the poles toward the tropics. The Earth’s rotation interacts with those flows, causing the observed eastward flow of air in the temperate zones. Convection dominates heat transfer by air, and the amount of available space for the airflow...
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Mechanisms of Heat Transfer I01:14

Mechanisms of Heat Transfer I

5.9K
Just as interesting as the effects of heat transfer on a system are the methods by which the heat transfer occur. Whenever there is a temperature difference, heat transfer occurs. It may occur rapidly, such as through a cooking pan, or slowly, such as through the walls of a picnic ice box. So many processes involve heat transfer that it is hard to imagine a situation where no heat transfer occurs. Yet, every heat transfer takes place by only three methods: conduction, convection, and radiation.
5.9K

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Updated: Jan 8, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

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複雑な系の第一原理分子動力学熱伝導率計算の加速

Sandro Wieser1, Yu-Jie Cen1, Georg K H Madsen1

  • 1Institute of Materials Chemistry, TU Wien, A-1060 Vienna, Austria.

Journal of chemical theory and computation
|December 19, 2025
PubMed
まとめ
この要約は機械生成です。

原子論的熱輸送シミュレーションにおけるノイズリダクション手法を解析する。ケプストラム解析は低伝導率材料には有効であるが、正確な熱伝導率計算のためには高伝導率システムには代替手法が必要である。

キーワード:
熱輸送分子動力学熱伝導率ケプストラム解析不確かさ伝播InAsナノワイヤ機械学習ポテンシャル

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