(595d) High-Throughput Calculations of Molecular Properties in the MedeA® Environment

The reliable and efficient determination of chemical and physical properties of large sets of organic and inorganic molecules is of high industrial value for chemical engineers, yet it still remains a formidable scientific and methodological challenge [1]. The requirements of the European Union Registration, Evaluation, Authorization, and Restriction of CHemical substances (EU-REACH) and the Toxic Chemicals Safety Act in USA (US-TCSA) stress the importance of this capability. In chemical engineering, the thermodynamic property predictions of pure organic compounds are mostly relying on group contribution methods, corresponding states theory, and equations of state. Beyond this, molecular simulations offer an alternative, but have hitherto been considered as too computationally demanding and not sufficiently flexible to provide timely predictions to engineers. With the progress in compute power and algorithmic developments, however, computer simulations can now play a role in fulfilling the objectives of evaluation of the physical and chemical properties of thousands of chemical compounds. In particular, computer simulations permit the standardization and automation of tasks that can then be spread over large numbers of processors resulting in highly parallelized computations.

The atomistic and molecular simulation environment MedeA^® [2] 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 [3] 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 [4], molecular dynamics simulations with LAMMPS [5], and periodic DFT simulations with VASP [6] is also discussed.

References

[1] C. Nieto-Draghi, G. Fayet, B. Creton, X. Rozanska, P. Rotureau, J.-C. de Hemptinne,P. Ungerer, B. Rousseau, C. Adamo, Chem. Rev. 2015, 115, 13093-13164.

[2] MedeA^®: Materials Exploration and Design Analysis Copyright © 1998-2014 Materials Design, Inc. Version 2.14.6 (http://www.materialsdesign.com).

[3] MOPAC2012, James J. P. Stewart, Stewart Computational Chemistry, Colorado Springs, CO, USA, http://OpenMOPAC.net (2012).

[4] Gibbs 9.3, IFP Energies Nouvelles, Rueil-Malmaison, Laboratoire de Chimie-Physique, Université de Paris Sud, and CNRS.

[5] S. Plimpton, J. Comput. Phys., 1995, 117, 1 (http://lammps.sandia.gov).

[6] G. Kresse, J. Hafner, Phys. Rev. B, 1993, 47, 558.