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Updated: Sep 19, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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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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一种统计机械和初始方法的结合方法,以了解mmen-Mg2中的H2O/CO2共吸附 (dobpdc)

Jonathan R Owens1, Bojun Feng2, Jie Liu1

  • 1Material Chemistry and Physics Lab, GE Vernova Advanced Research Center, Niskayuna, New York 12309, USA.

The Journal of chemical physics
|June 16, 2025
PubMed
概括

水在特定的金属有机框架 (MOF) 中显著影响二氧化碳吸附. 这项研究揭示了水如何影响二氧化碳捕获行为,预测MOF孔内的新交织的"链"配置.

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In situ FTIR Spectroscopy as a Tool for Investigation of Gas/Solid Interaction: Water-Enhanced CO2 Adsorption in UiO-66 Metal-Organic Framework

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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MO Theory and Covalent Bonding

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Intermolecular Forces

Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
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The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
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