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Related Experiment Video

Updated: Dec 1, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Prediction of methane diffusion coefficient in water using molecular dynamics simulation.

Hojatollah Moradi1, Hedayat Azizpour1,2, Hossein Bahmanyar1

  • 1Surface Phenomenon and Liquid-Liquid Extraction Research Lab, School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran.

Heliyon
|November 9, 2020
PubMed
Summary

This study simulated methane diffusion in water using molecular dynamics. Results show diffusion coefficient increases linearly with temperature and polynomially with concentration, leading to a predictive function.

Keywords:
Chemical engineeringDiffusion coefficientMechanical engineeringMethaneMolecular dynamics simulationOrganic chemistryPetroleum engineeringTheoretical chemistry

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Diffusion coefficient is critical for mass transfer calculations at the molecular scale.
  • Understanding methane diffusion in water is essential for various chemical and environmental processes.

Purpose of the Study:

  • To simulate and analyze the diffusion coefficient of methane in water using molecular dynamics.
  • To investigate the influence of temperature and concentration on methane diffusion.
  • To develop a function correlating diffusion coefficient with temperature and concentration.

Main Methods:

  • Utilized Material Studio software for molecular dynamics simulations.
  • Employed COMPASS and Universal force fields for atomic structure and amorphous cell optimization.
  • Applied Group-Based, Ewald, and Atom-Based methods for calculating intermolecular forces and potential energies.

Main Results:

  • The diffusion coefficient of methane in water exhibited a linear relationship with temperature.
  • A third-degree polynomial relationship was observed between the diffusion coefficient and methane concentration.
  • A comprehensive function predicting diffusion coefficient based on temperature and concentration was successfully developed.

Conclusions:

  • Molecular dynamics simulations provide accurate insights into methane diffusion in water.
  • Temperature and concentration are key determinants of methane diffusion rates.
  • The developed function serves as a valuable tool for predicting methane diffusion under varying conditions.