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

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

764
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...
764
Interfacial Electrochemical Methods: Overview01:06

Interfacial Electrochemical Methods: Overview

802
Interfacial electrochemical methods focus on the phenomena occurring at the boundary between an electrode and a solution, as opposed to bulk methods that concentrate on the solution's overall properties. These interfacial methods are classified as either static or dynamic based on the presence of a nonzero current in the electrochemical cell and the consistency of analyte concentrations. Static methods, such as potentiometry, measure the cell's potential without any significant current...
802
Chemical Equilibria: Systematic Approach to Equilibrium Calculations01:21

Chemical Equilibria: Systematic Approach to Equilibrium Calculations

1.4K
Equilibrium calculations for systems involving multiple equilibria are often complex. For example, to calculate the solubility of a sparingly soluble salt in an aqueous solution in the presence of a common ion, one must consider all the equilibria in this solution. Calculations for these systems can be complicated and tedious, so a systematic approach with a series of steps is often helpful. The process is detailed below.
The first step is to identify all the chemical reactions involved, The...
1.4K
Phase Transitions: Sublimation and Deposition02:33

Phase Transitions: Sublimation and Deposition

19.6K
Some solids can transition directly into the gaseous state, bypassing the liquid state, via a process known as sublimation. At room temperature and standard pressure, a piece of dry ice (solid CO2) sublimes, appearing to gradually disappear without ever forming any liquid. Snow and ice sublimate at temperatures below the melting point of water, a slow process that may be accelerated by winds and the reduced atmospheric pressures at high altitudes. When solid iodine is warmed, the solid sublimes...
19.6K
Chemical and Solubility Equilibria02:21

Chemical and Solubility Equilibria

4.8K
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,...
4.8K
Calculating Equilibrium Concentrations02:05

Calculating Equilibrium Concentrations

52.5K
Being able to calculate equilibrium concentrations is essential to many areas of science and technology—for example, in the formulation and dosing of pharmaceutical products. After a drug is ingested or injected, it is typically involved in several chemical equilibria that affect its ultimate concentration in the body system of interest. Knowledge of the quantitative aspects of these equilibria is required to compute a dosage amount that will solicit the desired therapeutic effect.
A more...
52.5K

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Updated: Jan 14, 2026

Microtensiometer for Confocal Microscopy Visualization of Dynamic Interfaces
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Microtensiometer for Confocal Microscopy Visualization of Dynamic Interfaces

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FreeBird.jl:一个可扩展的工具箱,用于模拟界面相位平衡.

Ray Yang1,2, Junchi Chen1, Douglas Thibodeaux1

  • 1Department of Chemistry and Institute of Materials Science and Engineering, Washington University in St. Louis, St. Louis, Missouri 63130, United States.

Journal of chemical theory and computation
|October 20, 2025
PubMed
概括

FreeBird.jl是一个新的Julia平台,用于相位平衡的计算研究. 它为探索各种系统类型和采样方法的接口热力学提供了一个灵活的框架.

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In vitro Digestion of Emulsions in a Single Droplet via Multi Subphase Exchange of Simulated Gastrointestinal Fluids
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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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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Last Updated: Jan 14, 2026

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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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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:

  • 计算物理和化学 计算物理和化学
  • 材料科学是一种材料科学.
  • 热力学是一种热力学.

背景情况:

  • 了解界面上的相位平衡对于许多科学和工程学科至关重要.
  • 现有的计算工具可能缺乏灵活性来处理各种系统类型和先进的采样方法.

研究的目的:

  • 介绍FreeBird.jl,一个可扩展的基于Julia的平台,用于模拟通用接口上的相位平衡.
  • 提供一个多功能框架,可以容纳原子和粗粒度模型.

主要方法:

  • 该平台支持原子化的固体表面和粗粒状格子气体模型.
  • 能量评估使用经典的原子间电位或格子汉密尔顿学.
  • 实施的采样算法包括嵌套采样,王兰道采样,大都会蒙特卡洛和精确计数.

主要成果:

  • 通过Julia的类型层次结构,FreeBird.jl可以与各种系统定义,能源评估器和采样方案无集成.
  • 该平台可以处理具有可定义几何形状的单或多组分混合物.
  • 它是为了灵活性,可扩展性和高性能而设计的.

结论:

  • FreeBird.jl提供了一个强大的和可适应的框架,用于对接口现象的计算研究.
  • 该平台有助于在各种接口系统中探索热力学.
  • 它的模块化设计促进了新方法的可扩展性和整合性.