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Industrial applications of molecular simulations [electronic resource] / edited by Marc Meunier.

Contributor(s): Meunier, Marc.
Material type: materialTypeLabelBookPublisher: Boca Raton : CRC Press, 2012Description: xxiv, 381 p., [16] p. of plates : ill. (some col.).ISBN: 9781439861028 (ebook : PDF).Subject(s): Molecules -- Models -- Industrial applications | Chemistry, Physical and theoreticalGenre/Form: Electronic books.Additional physical formats: No titleOnline resources: Distributed by publisher. Purchase or institutional license may be required for access. Also available in print edition.
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 ... [et al.] -- ch. 11. Structure-property relations between silicon-containing polyimides and their carbon-containing counterparts / Silke Pelzer and Dieter Hofmann --
ch. 12. Density functional theory computational study of phosphine ligand dissociation versus hemilability in a Grubbs-type precatalyst containing a bidentate ligand during alkene metathesis / Margaritha Jordaan and H.C. Manie Vosloo -- ch. 13. Empirical molecular modeling of suspension stabilization with polysorbate 80 / Jamie T. Konkel and Allan S. Myerson -- ch. 14. Multiscale modeling of the adsorption interaction between model bitumen compounds and zeolite nanoparticles in gas and liquid phases / Stanislav R. Stoyanov, Sergey Gusarov, and Andriy Kovalenko -- ch. 15. Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111) / Bin Liu ... [et al.] -- ch. 16. Molecular dynamics simulations for drug dosage form development : thermal and solubility characteristics for hot-melt extrusion / Martin Maus ... [et al.] -- ch. 17. Cobalt complex based on cyclam for reversible binding of nitric oxide / Olivier Siri ... [et al.] -- ch. 18. Design of highly selective industrial performance chemicals : a molecular modeling approach / Beena Rai and Pradip -- ch. 19. Density functional theory calculations of 11B NMR parameters in crystalline borates / Sabyasachi Sen -- ch. 20. Study of synthesis gas conversion to methane and methanol over an Mo6P3 cluster using density functional theory / Sharif F. Zaman and Kevin J. Smith -- ch. 21. Glass simulations in the nuclear industry / Shyam Vyas, Scott L. Owens, and Mark Bankhead -- ch. 22. Molecular simulations of in-plane stiffness and shear modulus of double-walled carbon nanotubes / Abraham Q. Wang.
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Includes bibliographical references and index.

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 ... [et al.] -- ch. 11. Structure-property relations between silicon-containing polyimides and their carbon-containing counterparts / Silke Pelzer and Dieter Hofmann --

ch. 12. Density functional theory computational study of phosphine ligand dissociation versus hemilability in a Grubbs-type precatalyst containing a bidentate ligand during alkene metathesis / Margaritha Jordaan and H.C. Manie Vosloo -- ch. 13. Empirical molecular modeling of suspension stabilization with polysorbate 80 / Jamie T. Konkel and Allan S. Myerson -- ch. 14. Multiscale modeling of the adsorption interaction between model bitumen compounds and zeolite nanoparticles in gas and liquid phases / Stanislav R. Stoyanov, Sergey Gusarov, and Andriy Kovalenko -- ch. 15. Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111) / Bin Liu ... [et al.] -- ch. 16. Molecular dynamics simulations for drug dosage form development : thermal and solubility characteristics for hot-melt extrusion / Martin Maus ... [et al.] -- ch. 17. Cobalt complex based on cyclam for reversible binding of nitric oxide / Olivier Siri ... [et al.] -- ch. 18. Design of highly selective industrial performance chemicals : a molecular modeling approach / Beena Rai and Pradip -- ch. 19. Density functional theory calculations of 11B NMR parameters in crystalline borates / Sabyasachi Sen -- ch. 20. Study of synthesis gas conversion to methane and methanol over an Mo6P3 cluster using density functional theory / Sharif F. Zaman and Kevin J. Smith -- ch. 21. Glass simulations in the nuclear industry / Shyam Vyas, Scott L. Owens, and Mark Bankhead -- ch. 22. Molecular simulations of in-plane stiffness and shear modulus of double-walled carbon nanotubes / Abraham Q. Wang.

Also available in print edition.

Mode of access: World Wide Web.

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