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相关概念视频

Entropy and Solvation02:05

Entropy and Solvation

7.0K
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...
7.0K
Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model01:09

Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model

278
Various dissolution theories provide insight into the factors that influence the dissolution rate. Danckwerts' Model suggests that turbulence, rather than a stagnant layer, characterizes the dissolution medium at the solid-liquid interface. In this model, the agitated solvent contains macroscopic packets that move to the interface via eddy currents, facilitating the absorption and delivery of the drug to the bulk solution. The regular replenishment of solvent packets maintains the...
278
Solubility Equilibria: Overview01:09

Solubility Equilibria: Overview

621
When a substance such as sodium chloride is added to water, it dissolves, forming an aqueous solution. The extent of dissolution is called solubility. The process of dissolution can exist in equilibrium, just like other chemical processes. Solubility equilibria are also called precipitation equilibria because the process of solubility can be reversible. The reverse of the solubility process is called precipitation.
Solubility is important in biological and environmental processes. A notable...
621
Intermolecular Forces03:13

Intermolecular Forces

58.0K
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...
58.0K
Extraction: Partition and Distribution Coefficients01:14

Extraction: Partition and Distribution Coefficients

2.2K
The distribution law or Nernst's distribution law is the law that governs the distribution of a solute between two immiscible solvents. This law, also known as the partition law, states that if a solute is added to the mixture of two immiscible solvents at a constant temperature, the solute is distributed between the two solvents in such a way that the ratio of solute concentrations in the solvents remains constant at equilibrium.
For extracting a solute from an aqueous phase into an...
2.2K
Solubility Equilibria03:07

Solubility Equilibria

52.4K
Solubility equilibria are established when the dissolution and precipitation of a solute species occur at equal rates. These equilibria underlie many natural and technological processes, ranging from tooth decay to water purification. An understanding of the factors affecting compound solubility is, therefore, essential to the effective management of these processes. This section applies previously introduced equilibrium concepts and tools to systems involving dissolution and precipitation.
The...
52.4K

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相关实验视频

Updated: Jun 13, 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

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一个经典的密度函数理论,用于跨长度尺度的求解.

Anna T Bui1, Stephen J Cox1

  • 1Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.

The Journal of chemical physics
|September 9, 2024
PubMed
概括

这项研究引入了一种新的经典密度函数理论 (cDFT) 用于建模溶解,简化计算和捕获对疏水性的关键干燥物理. 该方法准确地描述了跨长度尺度的无极溶解物溶解,优于现有方法.

科学领域:

  • 计算化学的计算化学
  • 物理化学 物理化学
  • 统计力学 统计力学

背景情况:

  • 多尺度建模旨在将量子力学 (施罗丁格方程) 与宏观现象联系起来.
  • 经典密度函数理论 (cDFT) 是研究流体和溶解的强大工具.
  • 疏水性是溶解中的一个关键现象,特别是在非极性溶液中.

研究的目的:

  • 开发一种新的cDFT方法,用于准确的,多尺度的非极性溶液的溶解建模.
  • 在Lum-Chandler-Weeks (LCW) 理论等现有理论的基础上构建和简化.
  • 将关键干燥物理纳入cDFT框架,以获得更完整的疏水性描述.

主要方法:

  • 开发了一个新的自由能量函数,基于缓慢变化的密度参考场.
  • 使用了经典的密度函数理论 (cDFT).
  • 使用均流体的两体直接相关函数和液体-蒸汽表面张力来参数化理论.

主要成果:

  • 新的cDFT方法准确地描述了不同长度尺度的无极溶液溶解.
  • 该方法比LCW理论在数值上更简单,更适应软核排斥.
  • 该理论成功地捕获了关键干燥和取决于温度的溶解的物理.

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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
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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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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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相关实验视频

Last Updated: Jun 13, 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

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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

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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
08:54

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

Published on: January 25, 2020

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结论:

  • 拟议的LCW式cDFT为多尺度溶解研究提供了强大且计算效率高的框架.
  • 这种方法提供了超出分子模拟的长度尺度上的溶解的第一原则描述.
  • 关键干燥物理的纳入增强了对疏水性的理解.