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Updated: Jun 23, 2026

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

Method for computing short-range forces between solid-liquid interfaces driving grain boundary premelting.

J J Hoyt1, David Olmsted, Saryu Jindal

  • 1Department of Materials Science and Engineering, McMaster University, Hamilton, Ontario, Canada L8S 4L7.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|April 28, 2009
PubMed
Summary
This summary is machine-generated.

We developed a molecular dynamics method to calculate forces at solid-liquid interfaces near melting points. This reveals short-range repulsion dominates premelting, explaining observed nanometer-scale liquid layers.

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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

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Last Updated: Jun 23, 2026

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
11:03

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

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

Area of Science:

  • Materials Science
  • Computational Physics
  • Physical Chemistry

Background:

  • Understanding solid-liquid interfaces is crucial for materials behavior near phase transitions.
  • Wetted grain boundaries play a key role in phenomena like premelting.
  • Accurate computation of interfacial forces is challenging.

Purpose of the Study:

  • To present a novel molecular dynamics method for computing short-range structural forces at diffuse solid-liquid interfaces.
  • To quantify the excess interfacial free energy as a function of liquid layer width.
  • To investigate the forces driving premelting at a wetted grain boundary.

Main Methods:

  • Molecular dynamics simulations were employed.
  • Fluctuations of the liquid layer width at varying temperatures were monitored.
  • Excess interfacial free energy was extracted from these fluctuations.
  • The method was applied to a Sigma9 twist boundary in pure Nickel.

Main Results:

  • The developed method accurately computes short-range structural forces.
  • Short-range repulsion was identified as the dominant force driving premelting.
  • This repulsion is more significant than long-range dispersion and entropic forces.
  • The findings are consistent with experimental observations of nanometer-scale liquid layers near the melting point.

Conclusions:

  • The presented molecular dynamics approach provides accurate interfacial force calculations.
  • Short-range repulsion is the primary mechanism behind premelting at wetted grain boundaries.
  • Observed nanometer-scale liquid layers are a phenomenon occurring only very close to the melting point.