Global Optimization of Transferable Molecular Step Potentials: A combination of stochastic and gradient-based approaches - Couverture souple

Üçyi?itler, Sinan

 
9783838347646: Global Optimization of Transferable Molecular Step Potentials: A combination of stochastic and gradient-based approaches
Couverture souple
ISBN 10 : 3838347641 ISBN 13 : 9783838347646
Editeur : LAP Lambert Academic Publishing, 2010

Synopsis

Thermodynamic properties of organic compounds can be estimated using the intermolecular forces between the building blocks. The building blocks for hydrocarbons and oxygenated compounds are grouped in a similar manner to UNIFAC and intermolecular potentials of these sites are optimized to minimize the error in vapor pressure estimation for a wide range of dataset. Different models for force field and optimization algorithms are compared using information criteria and the results for intermolecular potentials are tabulated for the most promising force models.

Les informations fournies dans la section « Synopsis » peuvent faire référence à une autre édition de ce titre.

Présentation de l'éditeur

Thermodynamic properties of organic compounds can be estimated using the intermolecular forces between the building blocks. The building blocks for hydrocarbons and oxygenated compounds are grouped in a similar manner to UNIFAC and intermolecular potentials of these sites are optimized to minimize the error in vapor pressure estimation for a wide range of dataset. Different models for force field and optimization algorithms are compared using information criteria and the results for intermolecular potentials are tabulated for the most promising force models.

Les informations fournies dans la section « A propos du livre » peuvent faire référence à une autre édition de ce titre.

Éditeur
LAP Lambert Academic Publishing
Date d'édition
2010
Langue
anglais
ISBN 10 
3838347641
ISBN 13 
9783838347646
Reliure
Broché
Nombre de pages
84
Coordonnées du fabricant
non disponible
Personne responsable
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