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

12.9K

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

更多相关视频

Experimental Multiscale Methodology for Predicting Material Fouling Resistance09:13

Experimental Multiscale Methodology for Predicting Material Fouling Resistance

1.5K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid08:54

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

Published on: January 25, 2020

5.7K

相关概念视频

Thermodynamic Potentials01:26

Thermodynamic Potentials

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

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

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

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

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

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