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相关概念视频

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

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

440
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...
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Van der Waals Interactions01:24

Van der Waals Interactions

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Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
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Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility02:34

Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility

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Intermolecular forces are attractive forces that exist between molecules. They dictate several bulk properties, such as melting points, boiling points, and solubilities (miscibilities) of substances. Molar mass, molecular shape, and polarity affect the strength of different intermolecular forces, which influence the magnitude of physical properties across a family of molecules.
Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...
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Intermolecular Forces and Physical Properties02:56

Intermolecular Forces and Physical Properties

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Chemical and Solubility Equilibria02:21

Chemical and Solubility Equilibria

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The free energy change associated with dissolving a solute in a liter of solvent is called the free energy of a solution, ΔGsolution. The overall ΔGsolution is expressed as the balance of ΔGinteraction against the always-favorable free-energy of mixing, ΔGmixing. Solution formation is favorable if  ΔGsolution is less than zero, whereas it is unfavorable if ΔGsolution is greater than zero. In short, for a solution to form and complete dissolution to take place,...
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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

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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. 
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相关实验视频

Updated: Sep 14, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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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预测固体-液体界面自由能量与现实的界面密度波幅.

Ya-Shen Wang1, Zun Liang1, Yang Yang1

  • 1State Key Laboratory of Precision Spectroscopy, School of Physics and Electronic Science, East China Normal University, Shanghai 200241, China.

Journal of chemical theory and computation
|July 22, 2025
PubMed
概括

本研究引入了改进的金兹堡-兰道 (GL) 模型,以准确预测FCC系统中的固体-液体界面自由能量 (γ). 这种精细的模型提供了可靠和高效的预测,超越了以前的方法.

科学领域:

  • 材料科学 材料科学 材料科学
  • 计算物理 计算物理
  • 化学工程是化学工程的重要组成部分.

背景情况:

  • 预测固体-液体界面自由能量 (γ) 对于理解材料特性至关重要.
  • 现有的模型,如金兹堡-兰道 (GL) 和相场晶体模型,在准确性和效率方面存在局限性.
  • 原子模拟数据可以改进理论模型以改善预测.

研究的目的:

  • 开发和验证一个理论框架来预测FCC系统的固体-液体界面自由能量 (γ).
  • 为了提高界面自由能量预测的准确性和可靠性,使用精细的双模式GL模型.
  • 提供有关界面自由能源的因素的见解,并指导物业调整.

主要方法:

  • 使用了两种模式的金兹堡-兰道 (GL) 模型,结合了原子模拟数据.
  • 专注于在 p-T 两相共存边界的 Lennard-Jones (LJ) 系统.
  • 采用平衡分子动力学模拟和分析最小化来获得界面密度波幅配置文件.

主要成果:

  • 精细的双模式GL模型准确地预测了Gy及其对FCC固体液体接口 (SLI) 的异构性.
  • 预测显示与基准计算研究有很强的一致性,超过了先前GL和相场晶体模型的准确性.

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Interfacial Molecular-level Structures of Polymers and Biomacromolecules Revealed via Sum Frequency Generation Vibrational Spectroscopy
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Interfacial Molecular-level Structures of Polymers and Biomacromolecules Revealed via Sum Frequency Generation Vibrational Spectroscopy

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

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相关实验视频

Last Updated: Sep 14, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Interfacial Molecular-level Structures of Polymers and Biomacromolecules Revealed via Sum Frequency Generation Vibrational Spectroscopy
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Interfacial Molecular-level Structures of Polymers and Biomacromolecules Revealed via Sum Frequency Generation Vibrational Spectroscopy

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

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  • 该模型证明了计算效率和定量可靠性.

    • 结论:

    • 精细的双模式GL模型是一个计算效率高,量化可靠的工具,用于预测固体-液体界面自由能量 (γ).
    • 该模型为界面特性提供了宝贵的见解,并可以指导材料设计.
    • 未来的工作包括完善变异程序并探索GL模型扩展以提高预测准确性.