(595d) High-Throughput Calculations of Molecular Properties in the MedeA® Environment
AIChE Annual Meeting
Making Molecular Simulation a Mainstream Chemical Engineering Tool: Reproducibility, Robustness, and Usability
Wednesday, November 16, 2016 - 4:25pm to 4:45pm
The atomistic and molecular simulation environment MedeA®  is capable of handling the calculations of molecular and materials properties for batches of thousands of different structures. We illustrate this with the determination of the accuracy of the semiempirical package MOPAC2012  to compute thermodynamic properties for 1,400 organic and inorganic molecules. The accuracy is validated by comparing with experimental data and density functional theory (DFT) values. The determination of other thermochemical and thermophysical properties of fluids and solids obtained using Monte-Carlo simulations with Gibbs , molecular dynamics simulations with LAMMPS , and periodic DFT simulations with VASP  is also discussed.
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