Industrial applications of molecular simulations. ([2016?])

• Record Type: Book
• Further Information: Note: Edited by Marc Meunier.
• Editors: Meunier, Marc
• Contents: Ch. 1. Theoretical study of the mechanism behind the para-selective nitration of toluene in zeolite H-beta / Amity Andersen, Niranjan Govind, and Lalitha Subramanian -- ch. 2. Computational designing of gradient-type catalytic membrane : application to the conversion of methanol to ethylene / Abhijit Chatterjee and Maya Chatterjee -- ch. 3. Wetting of paracetamol surfaces studied by DMol3-COSMO calculations / Theodora Todorova and Bernard Delley -- ch. 4. Molecular dynamic studies of the compatibility of some cellulose derivatives with selected ionic liquids / Bela Derecskei and Agnes Derecskei-Kovacs -- ch. 5. Molecular modeling simulations to predict density and solubility parameters of ionic liquids / Bela Derecskei and Agnes Derecskei-Kovacs -- ch. 6. Semiempirical molecular orbital study of freestanding and fullerene-encapsulated mo nanoclusters / James A. Elliott and Yasushi Shibuta -- ch. 7. Using fractional charges for computing Fukui functions in molecular and periodic systems / George Fitzgerald -- ch. 8. Density functional theory study of urea interaction with potassium chloride surfaces / Ajeet Singh and Bishwajit Ganguly -- ch. 9. Barrier properties of small gas molecules in amorphous cis-1, 4-polybutadiene estimated by simulation / Patricia Gestoso and Marc Meunier -- ch. 10. On the negative Poisson's ratios and thermal expansion in natrolite / Joseph N. Grima [and others] -- ch. 11. Structure-property relations between silicon-containing polyimides and their carbon-containing counterparts / Silke Pelzer and Dieter Hofmann.
• Publisher Details: Boca Raton, FL : CRC Press
• Publication Date: 2016
• Copyright Date: 2012
• Extent: 1 online resource, illustrations
• Subjects: 541.220113; Molecules -- Models -- Industrial applications; Chemistry, Physical and theoretical; SCIENCE -- Chemistry -- Computational & Molecular Modeling; Electronic books
• Languages: English
• ISBNs: 9781439861028; 1439861021
• Related ISBNs: 9781439861011; 1439861013
• Notes: Note: Includes bibliographical references.
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.