Datasets for Resolving Microscopic Hydrodynamics at a Moving Contact Line

Datasets accompany the article 'Resolving the microscopic hydrodynamics at the moving contact line' published in Physical Review Fluids. The collection includes GROMACS input files, modified GROMACS source code, and Matlab datafiles with finite element solutions and analysis scripts. It was authored by Amal K. Giri, Paolo Malgaretti, Dirk Peschka, and Marcello Sega from Forschungszentrum Jülich.

Use Cases

• Compare molecular dynamics velocity fields to finite element solutions using the provided Matlab scripts.
• Simulate microscopic hydrodynamics using the supplied GROMACS input files.
• Reproduce the study's thermostat modifications by applying the patched GROMACS source code.
• Analyze the moving contact line problem with the included data and tools.

Strengths

• Includes the specific GROMACS source code modifications described in the associated peer-reviewed article.
• Provides both simulation input files and analysis scripts for direct comparison of MD and FE results.
• Links to related open-source software repositories (pytim, stokes-free-boundary) for extended functionality.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Last update date is unknown; freshness unverified.

Provenance

Source

Forschungszentrum Jülich, associated with the published article in Physical Review Fluids.

Collection Method

Likely generated from molecular dynamics simulations using GROMACS and finite element analysis.