Relaxation of a steep density gradient in a simple fluid : Comparison between atomistic and continuum modeling
- Submitting institution
-
University of Brighton
- Unit of assessment
- 12 - Engineering
- Output identifier
- 7120551
- Type
- D - Journal article
- DOI
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10.1063/1.4897977
- Title of journal
- Journal of Chemical Physics
- Article number
- 154107
- First page
- -
- Volume
- 141
- Issue
- 15
- ISSN
- 0021-9606
- Open access status
- Out of scope for open access requirements
- Month of publication
- October
- Year of publication
- 2014
- URL
-
-
- Supplementary information
-
-
- Request cross-referral to
- -
- Output has been delayed by COVID-19
- No
- COVID-19 affected output statement
- -
- Forensic science
- No
- Criminology
- No
- Interdisciplinary
- No
- Number of additional authors
-
5
- Research group(s)
-
-
- Proposed double-weighted
- No
- Reserve for an output with double weighting
- No
- Additional information
- The proper coupling between Molecular Dynamics and continuum hydrodynamic simulations is critical for reliable multiscale strategies aimed at high fidelity simulations of physical phenomena bridging micro and macro scales. How to obtain the correct macroscopic information from microscopic data is a crucial ingredient. This research is significant because it demonstrates how to consistently sample Molecular Dynamics simulations with the relevant time-dependent probability distribution function, and estimate the macroscopic fields via ensemble averages. We demonstrated the approach through statistical mechanics and showed good agreements with numerical simulations.
- Author contribution statement
- -
- Non-English
- No
- English abstract
- -
