相关实验视频

Updated: Jul 17, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

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

Published on: September 17, 2021

4.5K

用神经网络驱动的分子动力学对ScF3和CaZrF6的状态预测方程

John P Stoppelman1, Angus P Wilkinson1,2, Jesse G McDaniel1

  • 1School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.

The Journal of chemical physics
|August 28, 2023
PubMed
概括

使用密度函数理论 (DFT) 预测材料属性是有前途的,但与ScF3和CaZrF6等负热膨胀 (NTE) 材料的实验达成定量协议需要进一步完善计算方法.

更多相关视频

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis11:29

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis

Published on: December 18, 2014

12.0K
Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics13:58

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics

Published on: September 28, 2016

11.8K

相关概念视频

Predicting Molecular Geometry02:27

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries
34.5K
Equation of State01:07

Equation of State

The equation of state is an equation that relates physical quantities, such as pressure, volume, temperature, and the number of moles, of a thermodynamics system with each other. The equation relating physical quantities with each other can be a simple mathematical expression or too complicated to express in mathematical form. In either case, a relationship between physical quantities exists. If the equation of state cannot be expressed in a mathematical form, then experimental data and...
1.7K
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation04:01

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws. 
34.7K
Network Covalent Solids02:18

Network Covalent Solids

Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
13.5K
Van der Waals Equation01:10

Van der Waals Equation

The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
4.2K
Molecular Models02:00

Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
38.6K