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Updated: May 30, 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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校正:使用全原子分子动力学模拟,对5 - 基甲基的结构,动态和自由能分析,在近离子溶剂和伊米达离子液体中进行

Sweta Jha1, Praveenkumar Sappidi1

  • 1Department of Chemical Engineering, Indian Institute of Technology Jodhpur, Jodhpur-342037, India. praveenks@iitj.ac.in.

Physical chemistry chemical physics : PCCP
|January 29, 2025
PubMed
概括

这项研究纠正了先前关于溶剂中的5-基甲基 (HMF) 动态的发现. 全原子分子动力学模拟揭示了HMF.

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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package06:37

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

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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

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相关概念视频

Basicity of Heterocyclic Aromatic Amines01:25

Basicity of Heterocyclic Aromatic Amines

Heterocyclic amines, where the N atom is a part of an alicyclic system, are similar in basicity to alkylamines. Interestingly, the heterocyclic amine having a nitrogen atom as part of an aromatic ring has much less basicity than its corresponding alicyclic counterpart. For this reason, as presented in Figure 1, piperidine (pKb = 2.8) is significantly more basic than pyridine (pKb = 8.8).
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Aqueous Solutions and Heats of Hydration02:42

Aqueous Solutions and Heats of Hydration

Water and other polar molecules are attracted to ions. The electrostatic attraction between an ion and a molecule with a dipole is called an ion-dipole attraction. These attractions play an important role in the dissolution of ionic compounds in water.
When ionic compounds dissolve in water, the ions in the solid separate and disperse uniformly throughout the solution because water molecules surround and solvate the ions, reducing the strong electrostatic forces between them. This process...
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