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Entropy and Solvation02:05

Entropy and Solvation

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The process of surrounding a solute with solvent is called solvation. It involves evenly distributing the solute within the solvent. The rule of thumb for determining a solvent for a given compound is that like dissolves like. A good solvent has molecular characteristics similar to those of the compound to be dissolved. For example, polar solutions dissolve polar solutes, and apolar solvents dissolve apolar solutes. A polar solvent is a solvent that has a high dielectric constant (ϵ...
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Intermolecular Forces in Solutions02:28

Intermolecular Forces in Solutions

33.2K
The formation of a solution is an example of a spontaneous process, a process that occurs under specified conditions without energy from some external source.
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Such a solution is called an ideal solution. A mixture of ideal gases (or gases such as helium and argon,...
33.2K
Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

630
In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
630
Intermolecular Forces03:13

Intermolecular Forces

58.2K
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...
58.2K
Energetics of Solution Formation02:35

Energetics of Solution Formation

6.7K
The formation of a solution is an example of a spontaneous process, which is a process that occurs under specified conditions without energy from some external source.
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Formation of the solution requires the solute–solute and solvent–solvent...
6.7K
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

34.6K
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. 
34.6K

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Updated: Jun 26, 2025

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

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使用力场的非adiabatic直接量子力学:朝着解答方向.

L L E Cigrang1, J A Green2, S Gómez3

  • 1Department of Chemistry, University College London, 20 Gordon St., WC1H 0AJ London, United Kingdom.

The Journal of chemical physics
|May 15, 2024
PubMed
概括

我们开发了力场量子动力学 (FF-QD),以实现对光激发分子的准确,大规模模拟,克服计算瓶,包括环境影响.

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

  • 计算化学计算化学
  • 量子动力学 量子动力学是什么?
  • 摄影化学的使用.

背景情况:

  • 量子动力学模拟对于理解光激发分子至关重要.
  • 目前的方法难以适应更大的系统,并纳入分子环境.
  • 由于计算成本,精确的模拟仅限于小分子系统.

研究的目的:

  • 介绍一种新的计算方法,力场量子动力学 (FF-QD),用于大规模,精确的光激发分子模拟.
  • 为了解决潜在的表面能量产生和核动力学传播的瓶.
  • 证明包括分子环境的可行性,例如明确溶剂.

主要方法:

  • 参数化标准力场以复制激发状态的潜在能量表面,包括振动合.
  • 介绍核动力学变化的多配置高斯方法的近似等级.
  • 将关键自由度的量子波束描述与其他自由度的经典轨迹 (QM/MM类方法) 结合起来.

主要成果:

  • 开发了力场量子动力学 (FF-QD) 方法,打破了模拟瓶.
  • 成功对激发状态的力场进行了参数化,从而实现了振动合.
  • 使用混合量子-经典方法证明了核动力学的可扩展方法.

结论:

  • FF-QD为光激发分子的显著更大,更准确的量子动力学模拟提供了一条途径.
  • 该方法促进了环境影响的纳入,这对于现实的分子行为至关重要.
  • 这种方法为研究大型系统中复杂的光化学过程铺平了道路.