Jove
Visualize
联系我们
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

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

267
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...
267
Theories of Dissolution: Diffusion Layer Model01:15

Theories of Dissolution: Diffusion Layer Model

674
Dissolution, the process by which drug particles dissolve in a solvent, is explained by the diffusion layer model, a theoretical framework that simulates the absorption of oral drugs and allows us to analyze experimental data.
This process starts with a thin layer, saturated with the drug, forming at the interface between the solid and liquid. The solute then diffuses from this layer into the main solution. The Noyes-Whitney equation suggests that the rate of dissolution relies on the diffusion...
674
Intermolecular Forces in Solutions02:28

Intermolecular Forces in Solutions

33.0K
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,...
33.0K
Chemical and Solubility Equilibria02:21

Chemical and Solubility Equilibria

4.1K
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,...
4.1K
Solution Formation02:16

Solution Formation

31.2K
There is no one solvent that can dissolve every type of solute. Some substances that readily dissolve in a certain solvent might be insoluble in a different solvent. A simple way to predict which substances dissolve in which solvent is the phrase "like dissolves like". This means that polar substances, such as salt and sugar, dissolve in a polar substance like water. In contrast, non-polar substances are more soluble in non-polar solvents such as carbon tetrachloride.
This selective...
31.2K
Passive Diffusion: Overview and Kinetics01:17

Passive Diffusion: Overview and Kinetics

379
Passive diffusion is a critical process that allows small lipophilic drugs to cross the cell membrane along a concentration gradient. This mechanism's efficiency depends on four primary factors: the membrane's surface area, the drug's lipid-water partition coefficient, the concentration gradient, and the membrane's thickness.
When administered orally, drugs establish a substantial concentration gradient between the gastrointestinal (GI) lumen and the bloodstream, expediting...
379

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

An Investigation of Physics Informed Neural Networks to Solve the Poisson-Boltzmann Equation in Molecular Electrostatics.

Journal of chemical theory and computation·2025
Same author

Coupling finite and boundary element methods to solve the Poisson-Boltzmann equation for electrostatics in molecular solvation.

Journal of computational chemistry·2023
Same author

Accurate Boundary Integral Formulations for the Calculation of Electrostatic Forces with an Implicit-Solvent Model.

Journal of chemical theory and computation·2023
Same author

Modeling of the Electrostatic Interaction and Catalytic Activity of [NiFe] Hydrogenases on a Planar Electrode.

The journal of physical chemistry. B·2022
Same author

Quantitative electrostatic force tomography for virus capsids in interaction with an approaching nanoscale probe.

Nanoscale·2022
Same author

Predicting the Orientation of Adsorbed Proteins Steered with Electric Fields Using a Simple Electrostatic Model.

The journal of physical chemistry. B·2022
Same journal

How Do DICER1 Syndrome Mutations Disrupt Catalysis? Unveiling Dicer Metal Binding Architecture and Mechanism of Action Using MD Simulations and QM/MM Calculations.

Journal of computational chemistry·2026
Same journal

Quadruple Bonding of Alkaline Earth Atoms in AeCLi<sub>4</sub> (Ae = Be - Ba) Complexes.

Journal of computational chemistry·2026
Same journal

From SMILES Codes for Reactants and Products to Transition States With VeloxChem.

Journal of computational chemistry·2026
Same journal

Electric-Field Effects on Structure and Conductance in a Cytochrome b<sub>562</sub> Junction.

Journal of computational chemistry·2026
Same journal

Quantum Chemistry Study of Luminescence Quenching in the Eu<sup>3+</sup>@UiO-67 Sensor Induced by Ag<sup>+</sup> Ions.

Journal of computational chemistry·2026
Same journal

Projection-Modified Direct Inversion in the Iterative Subspace: A Memory-Efficient Convergence Method for the Extended Molecular Ornstein-Zernike Theory.

Journal of computational chemistry·2026
查看所有相关文章

相关实验视频

Updated: May 31, 2025

The Diffusion of Passive Tracers in Laminar Shear Flow
08:01

The Diffusion of Passive Tracers in Laminar Shear Flow

Published on: May 1, 2018

8.5K

隐含溶剂模型中分散接口的一些挑战

Mauricio Guerrero-Montero1, Michał Bosy2, Christopher D Cooper1,3

  • 1Department of Mechanical Engineering, Universidad Técnica Federico Santa María, Valparaíso, Chile.

Journal of computational chemistry
|January 24, 2025
PubMed
概括
此摘要是机器生成的。

该研究表明,溶解物-溶剂接口的形状显著影响分子溶解和结合能. 优化这种接口形状对于分子建模中准确的静电计算至关重要.

关键词:
鱼博尔茨曼 鱼博尔茨曼边界元素方法的方法有限元素方法的有限元素方法.隐式-溶剂 隐式-溶剂分子静电学分子静电学

更多相关视频

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

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

Published on: September 17, 2021

4.4K
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

12.7K

相关实验视频

Last Updated: May 31, 2025

The Diffusion of Passive Tracers in Laminar Shear Flow
08:01

The Diffusion of Passive Tracers in Laminar Shear Flow

Published on: May 1, 2018

8.5K
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

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

Published on: September 17, 2021

4.4K
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

12.7K

科学领域:

  • 计算化学是一种计算化学.
  • 分子建模分子建模
  • 物理化学 物理化学

背景情况:

  • 标准的Poisson-Boltzmann (PB) 模型使用了尖的接口,这在数值上具有挑战性,在物理上是不现实的.
  • 将分子表面描述为一个分散的接口提供了一个替代方案,但也带来了自己的困难.

研究的目的:

  • 分析界面变化形状对溶解和结合能量的影响.
  • 为了研究超模触角函数的形状参数对静电计算的影响.

主要方法:

  • 一个结合的有限元 (FEM) 和边界元 (BEM) 方案被用于线性PB计算.
  • 该方法允许在FEM区域内的接口附近对电容性和离子强度进行专门处理.

主要成果:

  • 接口函数的形状显著影响了溶解和结合能.
  • 高梯度值接近尖接口极限,带来了数值挑战.
  • 发现最优的形状参数值为3左右的溶解和2-20的结合能.

结论:

  • 扩散接口的形状是静电能计算中的关键因素.
  • 精确的分子建模需要仔细考虑和优化界面参数.
  • 需要进一步的研究来完善复杂的约束能预测的最佳参数.