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Data supporting the thesis 'Simulations of rheological properties of lubricants under operational conditions'

Data supporting the thesis 'Simulations of rheological properties of lubricants under operational conditions'
Data supporting the thesis 'Simulations of rheological properties of lubricants under operational conditions'
The dataset is divided in IDEAL : This folder contains the data regarding the result chapter on Ideal mixtures of two esters obtained via LAMMPS software. It contains the input files, output files, jupyter notebooks with the analysis as well as molecular dynamics trajectories and files to reproduce the simulations and data. MIXTURE2: This folder contains the data regarding the mixture 2 (non-ideal mixtures result chapter) obtained via LAMMPS software. Specifically, it contains the input files, output files, jupyter notebooks with the analysis as well as molecular dynamics trajectories and files to reproduce the simulations and data. MIXTURE2: This folder contains the data regarding the mixture 2 (non-ideal mixtures result chapter) obtained via LAMMPS software. Specifically, it contains the input files, output files, jupyter notebooks with the analysis as well as molecular dynamics trajectories and files to reproduce the simulations and data. Bicyclo_Butylbenzene: This folder contains the data regarding the two of the component of the mixtures used in the non-ideal mixtures result chapter obtained via LAMMPS software. Specifically, it contains the input files, output files, jupyter notebooks with the analysis as well as molecular dynamics trajectories and files to reproduce the simulations and data. Non_ideal_1_2_4GPa and non_ideal_1bar_05GPa : These folders contain the data regarding the mixture 1 of the non-ideal result chapter obtained via LAMMPS software. Specifically, it contains the input files, output files, jupyter notebooks with the analysis as well as molecular dynamics trajectories and files to reproduce the simulations and data. CONFINED: This folder contains the data regarding the result chapter on confined system obtained via LAMMPS software. It contains the input files, output files, jupyter notebooks with the analysis as well as molecular dynamics trajectories and files to reproduce the simulations and data. Part of the data necessary to reproduce the data in chapter have been published in another thesis, ref. to doi:10.5258/SOTON/D2436 Hematite: This folder contains the data regarding the result chapter on hematite+zddp obtained via the ONETEP software. It contains the input files, output files, jupyter notebooks with the analysis as well as pseudopotential and any file needed to reproduce the work. this large dataset 515GB is available 'on request' due to size. Please complete the request form at https://library.soton.ac.uk/datarequest
Lubricants, Molecular Dynamics, density functional theory, computational chemistry
University of Southampton
Sarpa, Davide
31529a89-8506-468b-88a2-16bf891e2dc5
Skylaris, Chris
8f593d13-3ace-4558-ba08-04e48211af61
Mathas, Dimitrios
aee09891-6e68-489b-982a-cf73908c16d2
Sarpa, Davide
31529a89-8506-468b-88a2-16bf891e2dc5
Skylaris, Chris
8f593d13-3ace-4558-ba08-04e48211af61
Mathas, Dimitrios
aee09891-6e68-489b-982a-cf73908c16d2

Sarpa, Davide (2025) Data supporting the thesis 'Simulations of rheological properties of lubricants under operational conditions'. University of Southampton doi:10.5258/SOTON/D3358 [Dataset]

Record type: Dataset

Abstract

The dataset is divided in IDEAL : This folder contains the data regarding the result chapter on Ideal mixtures of two esters obtained via LAMMPS software. It contains the input files, output files, jupyter notebooks with the analysis as well as molecular dynamics trajectories and files to reproduce the simulations and data. MIXTURE2: This folder contains the data regarding the mixture 2 (non-ideal mixtures result chapter) obtained via LAMMPS software. Specifically, it contains the input files, output files, jupyter notebooks with the analysis as well as molecular dynamics trajectories and files to reproduce the simulations and data. MIXTURE2: This folder contains the data regarding the mixture 2 (non-ideal mixtures result chapter) obtained via LAMMPS software. Specifically, it contains the input files, output files, jupyter notebooks with the analysis as well as molecular dynamics trajectories and files to reproduce the simulations and data. Bicyclo_Butylbenzene: This folder contains the data regarding the two of the component of the mixtures used in the non-ideal mixtures result chapter obtained via LAMMPS software. Specifically, it contains the input files, output files, jupyter notebooks with the analysis as well as molecular dynamics trajectories and files to reproduce the simulations and data. Non_ideal_1_2_4GPa and non_ideal_1bar_05GPa : These folders contain the data regarding the mixture 1 of the non-ideal result chapter obtained via LAMMPS software. Specifically, it contains the input files, output files, jupyter notebooks with the analysis as well as molecular dynamics trajectories and files to reproduce the simulations and data. CONFINED: This folder contains the data regarding the result chapter on confined system obtained via LAMMPS software. It contains the input files, output files, jupyter notebooks with the analysis as well as molecular dynamics trajectories and files to reproduce the simulations and data. Part of the data necessary to reproduce the data in chapter have been published in another thesis, ref. to doi:10.5258/SOTON/D2436 Hematite: This folder contains the data regarding the result chapter on hematite+zddp obtained via the ONETEP software. It contains the input files, output files, jupyter notebooks with the analysis as well as pseudopotential and any file needed to reproduce the work. this large dataset 515GB is available 'on request' due to size. Please complete the request form at https://library.soton.ac.uk/datarequest

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Published date: February 2025
Related URLs:
Keywords: Lubricants, Molecular Dynamics, density functional theory, computational chemistry
Learn more about School of Chemistry research Learn more about Institute for Life Sciences research Learn more about Institute for Life Sciences research

Identifiers

Local EPrints ID: 498593
URI: http://eprints.soton.ac.uk/id/eprint/498593
DOI: doi:10.5258/SOTON/D3358
PURE UUID: 0a7216be-43f4-4cb2-8207-6152d0a055ab
ORCID for Chris Skylaris: ORCID iD orcid.org/0000-0003-0258-3433
ORCID for Dimitrios Mathas: ORCID iD orcid.org/0000-0003-0116-0156

Catalogue record

Date deposited: 21 Feb 2025 17:45
Last modified: 26 Feb 2025 02:41

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Contributors

Creator: Davide Sarpa
Research team head: Chris Skylaris ORCID iD
Contributor: Dimitrios Mathas ORCID iD

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