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 -