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Related Concept Videos

Theories of Dissolution: Diffusion Layer Model01:15

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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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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.
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Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
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Related Experiment Video

Updated: Dec 27, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Investigating the molecular dissolution process of binary solid dispersions by molecular dynamics simulations.

TengIan Chan1, Defang Ouyang1

  • 1State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau, Macau, China.

Asian Journal of Pharmaceutical Sciences
|February 28, 2020
PubMed
Summary

Molecular dynamics simulations reveal how solid dispersions dissolve. Small particles dissolve fast, while larger ones swell, potentially aggregating drug molecules, with poloxamer preventing precipitation.

Keywords:
Dissolution processIbuprofenMolecular modelingSolid dispersion

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Area of Science:

  • Pharmaceutical Sciences
  • Materials Science
  • Computational Chemistry

Background:

  • The dissolution mechanism of solid dispersions remains poorly understood despite extensive research.
  • Understanding molecular-level dissolution is crucial for optimizing drug delivery systems.

Purpose of the Study:

  • To elucidate the molecular dissolution mechanism of solid dispersions using molecular dynamics (MD) simulations.
  • To investigate the influence of particle size and polymer type on dissolution behavior.

Main Methods:

  • Modeled ibuprofen/polymer solid dispersions using simulated annealing.
  • Performed 50-100 ns MD simulations in a water box to observe dissolution.
  • Analyzed the behavior of drug molecules and polymer chains during dissolution.

Main Results:

  • Small solid dispersion particles dissolved rapidly; larger PEG or PVP particles swelled, leading to potential drug aggregation.
  • Ibuprofen's carboxylic groups reoriented towards water, facilitating drug release from polymer coils.
  • Polymer chains relaxed into free chains in the solution.
  • Poloxamer-based solid dispersions prevented drug precipitation, unlike PEG or PVP systems.

Conclusions:

  • MD simulations provide clear molecular-level insights into solid dispersion dissolution.
  • Particle size and polymer choice significantly impact dissolution pathways and drug behavior.
  • Poloxamer offers an advantage in preventing drug precipitation during dissolution.