TY - DATA T1 - Simulation files of PhD dissertation 'Molecular Simulation of Deep Eutectic Solvents' PY - 2022/01/26 AU - Hirad Seyed Salehi UR - https://data.4tu.nl/articles/dataset/Simulation_files_of_PhD_dissertation_Molecular_Simulation_of_Deep_Eutectic_Solvents_/18996992/1 DO - 10.4121/18996992.v1 KW - deep eutectic solvents (DESs) KW - Monte Carlo simulations KW - Deep eutectic solvent KW - molecular dynamics KW - LAMMPS KW - Thermodynamics KW - Brick-CFCMC KW - Phase equilibrium KW - Transport properties KW - Simulation files N2 - The files here correspond to simulations performed for the PhD dissertation 'Molecular Simulation of Deep Eutectic Solvents'. For each chapter of the dissertation, the simulation input and output files of a single system are provided. Within each simulation folder, a README.txt file exists, in which the details of the simulation and the files are explained. ER -