相关实验视频

Updated: Jun 30, 2025

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

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

Published on: April 12, 2019

HBCalculator:一种用于分子动力学模拟中的键分布计算的工具

Yulei Wang¹, Yuxiang Wang²

¹School of Electrical Engineering, Guangxi University, Nanning, Guangxi 530004, China.

Journal of chemical information and modeling

|March 14, 2024

概括

HBCalculator分析了分子系统中的键网络. 该工具提供了键密度和强度的空间分布,为界面特性提供了新的见解.

科学领域:

计算化学计算化学
材料科学材料科学材料科学
生物物理学的生物物理.

背景情况:

键是重要的非共价相互作用,影响着各种科学过程.
对键的准确表征对于基础研究至关重要.

研究的目的:

介绍HBCalculator,这是一个基于Tcl的新型工具,用于分析键分布.
允许对键密度和强度进行空间分析,解决现有方法的局限性.

主要方法:

开发HBC计算器,与VMD集成用于分子可视化.
应用HBC计算器对纤维素/水和石墨烯/水接口的分子动力学 (MD) 模拟.

主要成果:

测试系统的1D和2D键分布计算.
证明了HBCalculator能够揭示界面特性和材料疏水效应的能力.

结论:

HBCalculator为空间键分析提供了一个用户友好的方法.
该工具为各种分子系统和键网络研究提供了宝贵的见解.

更多相关视频

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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

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

Published on: September 17, 2021

相关概念视频

Molecular Orbital Theory II

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

Hydrogen Bonds

Hydrogen Bonds

A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...

Molecular Geometry and Dipole Moments

Molecular Geometry and Dipole Moments

The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:

Bond Polarity, Dipole Moment, and Percent Ionic Character

Bond Polarity, Dipole Moment, and Percent Ionic Character

Bond Energies and Bond Lengths

Bond Energies and Bond Lengths

Stable molecules exist because covalent bonds hold the atoms together. The strength of a covalent bond is measured by the energy required to break it, that is, the energy necessary to separate the bonded atoms. Separating any pair of bonded atoms requires energy — the stronger a bond, the greater the energy required to break it.

MO Theory and Covalent Bonding

MO Theory and Covalent Bonding

The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...