000			02499nab a2200241 4500
005			20260520003108.0
008			260224s2015 xxu ing
041			_aInglés
245	0	0	_aAutomatic and Systematic Atomistic Simulations in the MedeA® Software Environment _bApplication to EU-REACH
260			_a _b _cmayo/jun. 2015
270			_a15/09/2015 ; 15/09/2015
300			_a12 p. ; 405-417
520			_aTranscripción del resumen del autor: This work demonstrates the systematic prediction of thermodynamic properties for batches of thousands of molecules using automated procedures. This is accomplished with newly developed tools and functions within the Material Exploration and Design Analysis (MedeA®) software environment, which handle the automatic execution of sequences of tasks for large numbers of molecules including the creation of 3D molecular models from 1D representations, systematic exploration of possible conformers for each molecule, the creation and submission of computational tasks for property calculations on parallel computers, and the post-processing for comparison with available experimental properties. After the description of the different MedeA® functionalities and methods that make it easy to perform such large number of computations, we illustrate the strength and power of the approach with selected examples from molecular mechanics and quantum chemical simulations. Specifically, comparisons of thermochemical data with quantum-based heat capacities and standard energies of formation have been obtained for more than 2 000 compounds, yielding average deviations with experiments of less than 4% with the Design Institute for Physical PRoperties (DIPPR) database. The automatic calculation of the density of molecular fluids is demonstrated for 192 systems. The relaxation to minimum-energy structures and the calculation of vibrational frequencies of 5 869 molecules are evaluated automatically using a semi-empirical quantum mechanical approach with a success rate of 99.9%. The present approach is scalable to large number of molecules, thus opening exciting possibilities with the advent of exascale computing.
581			_a3
773	0		_tOil and Gas Science and Technology _g70
942			_cARTICULO
100	1		_aRozanska, Xavier _954884
100	1		_aUngerer, Philippe _928563
100	1		_aLeblanc, Benoit _954885
100	1		_aSaxe, Paul _954886
100	1		_aWimmer, Erich _954887
999			_c189206 _d189206