READ ME File For 'Data supporting the thesis : Simulations of rheological properties of lubricants under operational conditions'

Dataset DOI: 10.5258/SOTON/D3358

ReadMe Author: Davide Sarpa , University of Southampton https://orcid.org/0000-0003-3651-9050

This dataset supports the thesis entitled "Simulations of rheological properties of lubricants under operational conditions"
 
AWARDED BY: Univeristy of Southampton
DATE OF AWARD: 2025

DESCRIPTION OF THE DATA
This dataset contains:

Simulations input files, output files and all the files necessary to reproduce any results presented in the thesis.
In particular 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. 


Date of data collection: 24/09/2020-24/09/2024

Information about geographic location of data collection: 

Licence:
CC BY license 

Related projects/Funders:
Schaeffler Technologies AG & Co. KG

Related publication:

1) Davide Sarpa, Dimitrios Mathas, Vasilios Bakolas, Joanna Procelewska, Joerg Franke, Martin Busch, Philipp Roedel, Christof Bohnert, Marcus Wolf, and Chris-Kriton Skylaris. "Computing Viscosities of Mixtures of Ester-Based Lubricants at Different Temperatures"
The Journal of Physical Chemistry B 2023 127 (11), 2587-2594
DOI: 10.1021/acs.jpcb.2c08553

2) Dimitrios Mathas, Davide Sarpa, Walter Holweger, Marcus Wolf, Christof Bohnert, Vasilios Bakolas,Joanna Procelewska, Joerg Franke,   Philipp Rödel and Chris-Kriton Skylaris. "Calculating shear viscosity with confined non-equilibrium molecular dynamics: a case study on hematite – PAO-2 lubricant"
RSC Adv., 2023,13, 33994-34002
DOI : 10.1039/D3RA06929J


Date that the file was created: 01, 2025

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