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

本数据集分为以下子文件夹：
IDEAL：该文件夹收录了通过LAMMPS软件开展的双酯理想混合物相关研究的结果数据，包含输入文件、输出文件、用于数据分析的Jupyter笔记本（Jupyter Notebook）、分子动力学轨迹，以及可复现该模拟实验与相关数据的全部文件。
MIXTURE2：该文件夹收录了通过LAMMPS软件生成的混合物2（对应非理想混合物结果章节）的相关数据，具体包含输入文件、输出文件、用于数据分析的Jupyter笔记本、分子动力学轨迹，以及可复现该模拟实验与相关数据的全部文件。
MIXTURE2：该文件夹收录了通过LAMMPS软件生成的混合物2（对应非理想混合物结果章节）的相关数据，具体包含输入文件、输出文件、用于数据分析的Jupyter笔记本、分子动力学轨迹，以及可复现该模拟实验与相关数据的全部文件。
Bicyclo_Butylbenzene：该文件夹收录了非理想混合物结果章节中所用的两种混合物组分的相关数据，所有数据均通过LAMMPS软件生成，具体包含输入文件、输出文件、用于数据分析的Jupyter笔记本、分子动力学轨迹，以及可复现该模拟实验与相关数据的全部文件。
Non_ideal_1_2_4GPa 与 non_ideal_1bar_05GPa：这两个文件夹收录了非理想混合物结果章节中混合物1的相关数据，均通过LAMMPS软件生成，具体包含输入文件、输出文件、用于数据分析的Jupyter笔记本、分子动力学轨迹，以及可复现该模拟实验与相关数据的全部文件。
CONFINED：该文件夹收录了通过LAMMPS软件开展的受限体系相关研究的结果数据，包含输入文件、输出文件、用于数据分析的Jupyter笔记本、分子动力学轨迹，以及可复现该模拟实验与相关数据的全部文件。用于复现该章节结果的部分数据已在另一篇学位论文中发表，参考文献DOI：10.5258/SOTON/D2436。
Hematite：该文件夹收录了通过ONETEP软件开展的赤铁矿+ZDDP相关研究的结果数据，包含输入文件、输出文件、用于数据分析的Jupyter笔记本、赝势文件，以及可复现该研究工作的全部所需文件。
本数据集总容量达515GB，因体积较大，需‘按需申请’获取。请访问https://library.soton.ac.uk/datarequest 填写申请表格。