Global Optimization of Transferable Molecular Step Potentials | A combination of stochastic and gradient-based approaches

Sinan Üçyi¿itler

ISBN 10: 3838347641 / ISBN 13: 9783838347646

Published by LAP LAMBERT Academic Publishing, 2010

About this Item

Global Optimization of Transferable Molecular Step Potentials | A combination of stochastic and gradient-based approaches | Sinan Üçyi¿itler | Taschenbuch | 84 S. | Englisch | 2010 | LAP LAMBERT Academic Publishing | EAN 9783838347646 | Verantwortliche Person für die EU: preigu GmbH & Co. KG, Lengericher Landstr. 19, 49078 Osnabrück, mail[at]preigu[dot]de | Anbieter: preigu.

Seller Inventory # 101280253

Bibliographic Details

• Title: Global Optimization of Transferable Molecular Step Potentials | A combination of stochastic and gradient-based approaches
• Publisher: LAP LAMBERT Academic Publishing
• Publication Date: 2010
• Language: English
• ISBN 10: 3838347641
• ISBN 13: 9783838347646
• Binding: Taschenbuch
• Condition: Neu
• Dimensions: 220W x 150H x 6D millimeters 220 millimeters width by 150 millimeters height by 6 millimeters depth
• Weight: 143 grams
• Seller catalogs:
  • Bücher

About this title

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.