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相关概念视频

Thermodynamic Potentials01:26

Thermodynamic Potentials

973
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...
973
Thermodynamics: Chemical Potential and Activity01:10

Thermodynamics: Chemical Potential and Activity

1.2K
The effective concentration of a species in a solution can be expressed precisely in terms of its activity. Activity considers the effect of electrolytes present in the vicinity of the species of interest and depends on the ionic strength of the solution. The activity of a species is expressed as the product of molar concentration and the activity coefficient of the species.
The thermodynamic equilibrium constant is more accurately defined in terms of activity rather than concentration.
1.2K
Thermodynamics: Activity Coefficient01:24

Thermodynamics: Activity Coefficient

2.0K
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...
2.0K
Potentiometry: Overview01:06

Potentiometry: Overview

2.8K
Potentiometry is an analytical technique that measures the potential difference between two electrodes in an electrochemical cell without drawing any significant current that could alter the solution's composition. This method employs an indicator electrode, which exchanges electrons with the analyte solution, and a reference electrode with a constant potential. Each electrode is immersed in a solution comprised of two half-cells. In a conventional setup, the reference electrode serves as...
2.8K
Heating and Cooling Curves02:44

Heating and Cooling Curves

24.0K
When a substance—isolated from its environment—is subjected to heat changes, corresponding changes in temperature and phase of the substance is observed; this is graphically represented by heating and cooling curves.
For instance, the addition of heat raises the temperature of a solid; the amount of heat absorbed depends on the heat capacity of the solid (q = mcsolidΔT). According to thermochemistry, the relation between the amount of heat absorbed or released by a substance, q, and its...
24.0K
pV-Diagrams01:18

pV-Diagrams

4.4K
The pV diagram, which is a graph of pressure versus volume of the gas under study, is helpful in describing certain aspects of the substance. When the substance behaves like an ideal gas, the ideal gas equation describes the relationship between its pressure and volume. On a pV diagram, it is common to plot an isotherm, which is a curve showing p as a function of V with the number of molecules and the temperature fixed. Then, for an ideal gas, the product of the pressure of the gas and its...
4.4K

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相关实验视频

Updated: Sep 13, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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大量液体水中的高温动态行为:使用OPC和TIP4P-Ew潜力的分子动力学模拟研究.

Andrea Gabrieli1, Marco Sant1, Saeed Izadi2

  • 1Dipartimento di Chimica e Farmacia, Università degli Studi di Sassari, Via Vienna 2, 07100 Sassari, Italy.

Frontiers of physics
|July 29, 2025
PubMed
概括

分子动力学模拟揭示了水的温度依赖交叉行为,影响键和扩散. 这种交叉发生在生物相关温度附近,这表明对生物分子系统的影响.

关键词:
05.10-a 一个小时前05.20.Jjj 在线观看05.90.+m 在线观看散装 液态水 水 液态水动态交叉车的交叉方式分子动力学分子动力学水模型 水模型

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Experimental Multiscale Methodology for Predicting Material Fouling Resistance
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Experimental Multiscale Methodology for Predicting Material Fouling Resistance

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

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相关实验视频

Last Updated: Sep 13, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Published on: April 12, 2019

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Experimental Multiscale Methodology for Predicting Material Fouling Resistance
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Experimental Multiscale Methodology for Predicting Material Fouling Resistance

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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科学领域:

  • 计算物理和化学 计算物理和化学
  • 软物质物理学 软物质物理学
  • 生物物理学的生物物理.

背景情况:

  • 了解散装水的动态行为至关重要,特别是在300K以上的温度下.
  • 关键性质包括扩散系数,键动态和最近邻居的寿命.
  • 之前的实验研究发现了水的动态性质中具有特征的交叉温度 (T*).

研究的目的:

  • 通过使用经典分子动力学模拟来研究散装水的高温动态行为.
  • 为了比较最佳点电荷 (OPC) 和TIP4P-Ew水模型在复制实验观测中的性能.
  • 分析扩散的温度依赖性,结合,以及在交叉温度 (T*) 周围的近邻相互作用.

主要方法:

  • 经典的分子动力学模拟对散装水进行.
  • 我们使用了两个水潜力,OPC和TIP4P-Ew,并进行了比较.
  • 分析包括扩散系数和旋转放松,热膨胀和键/最近邻居寿命的阿雷尼乌斯图.

主要成果:

  • 在OPC和TIP4P-Ew模型中观察到温度诱导的水动态交叉,与实验T*值 (约315K) 一致.
  • 模拟准确地复制了实验交叉在热膨胀系数.
  • 发现键和近邻生命周期在T*附近交叉,键在T*以下占主导地位,而简单的液体行为在T*以上出现.

结论:

  • 无论是OPC和TIP4P-Ew模型都捕捉到了水动态的基本交叉行为.
  • 识别的交叉温度 (T*) 表示水的结构主导性从键转变为简单的类似液体的相互作用.
  • 由于T*与生物相关温度的距离很近,因此需要进一步研究其对生物分子系统的影响.