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The importance of reference frame for pressure at the liquid-vapour interface

Edward R. Smith1*

1 Brunel University London, Kingston Lane, Uxbridge, Middlesex UB8 3PH

* Corresponding authors emails: edward.smith@brunel.ac.uk
DOI10.24435/materialscloud:5b-0g [version v1]

Publication date: Jul 14, 2021

How to cite this record

Edward R. Smith, The importance of reference frame for pressure at the liquid-vapour interface, Materials Cloud Archive 2021.105 (2021), doi: 10.24435/materialscloud:5b-0g.

Description

This repository has the input files and a guide to recreate the data from "The importance of reference frame for pressure at the liquid-vapour interface" (https://arxiv.org/abs/2107.00499). It requires the Flowmol code to be downloaded and built from https://github.com/edwardsmith999/flowmol (it should work with the latest version but the paper was generated from commit c4a52d434053d676c0281449b0fce7112116fd54 or the persistent version linked to DOI https://doi.org/10.5281/zenodo.4639546). The included README.txt file outlines how to do this. The input files are also included on the Github repository. The summarised data is also included as a Python pickle (summary.p) with scripts to produce all plots from the paper. This data, which shows the profile going through a liquid vapour interface, can be analysed in Python. The abstract for the article, which explains the importance of this data, is as follows: The local pressure tensor is non-unique, a fact which has generated confusion and debate in the seventy years since the seminal work by Irving Kirkwood. This non-uniqueness is normally attributed to the interaction path between molecules, especially in the interfacial-science community. In this work we reframe this discussion of non-uniqueness in terms of the location, or reference frame, used to measure the pressure. By using a general mathematical description of the liquid-vapour interface, we obtain a reference frame that moves with the interface through time, providing a new insight into the pressure. We compare this instantaneous moving reference frame with the fixed Eulerian one. Through this process, we show the requirement that normal pressure balance at the moving surface is satisfied by surface fluxes, however an additional corrective term based on surface curvature is required for the average pressure in a volume. We make the case that a focus on the path of integration is the cause of much of the confusion in the literature. Using an explicit reference frame with a more general derivation of pressure clarifies some of the issues of uniqueness in the pressure tensor and provides a pressure tensor which is defined at any instant in time and valid away from thermodynamic equilibrium.

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Files

File name Size Description
data.zip
MD5md5:45936fa6eb1e32a3fda7f5af50838d7c
611.3 KiB Input files to reproduce figures from paper, together with opensource Flowmol code (https://github.com/edwardsmith999/flowmol) and summary data in Python pickle format with all scripts used to plot figures in paper

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference
E. R. Smith, Molecular Simulation (accepted)
Preprint

Keywords

molecular dynamics simulation Software input files Python pickle Flowmol

Version history:

2021.105 (version v1) [This version] Jul 14, 2021 DOI10.24435/materialscloud:5b-0g