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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

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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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Recrystallization: Solid–Solution Equilibria01:10

Recrystallization: Solid–Solution Equilibria

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Recrystallization is a purification technique used to separate impurities from solid compounds. In this technique, no chemical reactions occur. Instead, it exploits physical properties only, specifically, the solubility differences between the desired compound and impurities, either at a single temperature or at different temperatures, and under other selected conditions. The solid-solution equilibrium (solubility equilibrium) of each component in the solution represents a binary phase...
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Solution Equilibrium and Saturation01:59

Solution Equilibrium and Saturation

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Imagine adding a small amount of sugar to a glass of water, stirring until all the sugar has dissolved, and then adding a bit more. You can repeat this process until the sugar concentration of the solution reaches its natural limit, a limit determined primarily by the relative strengths of the solute-solute, solute-solvent, and solvent-solvent attractive forces. You can be certain that you have reached this limit because, no matter how long you stir the solution, undissolved sugar remains. The...
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Intermolecular Forces in Solutions02:28

Intermolecular Forces in Solutions

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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,...
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Energetics of Solution Formation02:35

Energetics of Solution Formation

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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...
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Solubility of Ionic Compounds02:55

Solubility of Ionic Compounds

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Solubility is the measure of the maximum amount of solute that can be dissolved in a given quantity of solvent at a given temperature and pressure. Solubility is usually measured in molarity (M) or moles per liter (mol/L). A compound is termed soluble if it dissolves in water.
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Related Experiment Video

Updated: Oct 7, 2025

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes
09:42

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

Published on: January 16, 2016

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Integral equation models for solvent in macromolecular crystals.

Jonathon G Gray1, George M Giambaşu2, David A Case1

  • 1Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA.

The Journal of Chemical Physics
|January 9, 2022
PubMed
Summary
This summary is machine-generated.

A new periodic 3D-reference interaction site model (RISM) accurately predicts solvent and ion distributions in crystals. This computational method improves crystallographic data interpretation by modeling complex solvent environments in periodic systems.

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Area of Science:

  • Crystallography
  • Computational Chemistry
  • Biophysics

Background:

  • Solvent constitutes a significant portion (up to 70%) of macromolecular crystals, impacting crystallographic data interpretation.
  • Existing implicit solvent models are limited for periodic solutes, often relying on simplified flat solvent models.
  • Accurate modeling of solvent distribution is crucial for understanding crystal structures and refining data.

Purpose of the Study:

  • To develop and present a periodic version of the 3D-reference interaction site model (RISM) integral equation method.
  • To enable efficient and accurate prediction of water and ion distributions in periodic systems.
  • To provide a computational tool for improved interpretation of crystallographic data, especially for charged systems.

Main Methods:

  • Developed a periodic 3D-RISM integral equation method, extending the Ornstein-Zernike equation for charge neutrality.
  • Implemented gradient computation for use in minimization and molecular dynamics simulations.
  • Applied the method to model solvent distributions in protein, RNA, and small molecule crystals.

Main Results:

  • The periodic 3D-RISM model accurately describes water and ion distributions in periodic systems.
  • Calculations showed improved agreement between predicted and experimental X-ray scattering intensities compared to flat solvent models.
  • The greatest improvement in agreement was observed in the 2 to 4 Å resolution range.

Conclusions:

  • The periodic 3D-RISM method offers a significant advancement for modeling solvent in crystallographic studies.
  • This approach enhances the interpretation of crystallographic data by providing a more realistic solvent model.
  • Future integration of integral equation models into crystallographic refinement holds promise for further improvements.