Industrial Applications of Molecular Simulations
eBook - PDF

Industrial Applications of Molecular Simulations

  1. 421 pages
  2. English
  3. PDF
  4. Available on iOS & Android
eBook - PDF

Industrial Applications of Molecular Simulations

About this book

The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3, 000 in 1991 to roughly 20, 000 in 2009, with particularly strong growth in East Asia. Looking to the futu

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Information

Publisher
CRC Press
Year
2016
Print ISBN
9780367382117
eBook ISBN
9781439861028
Edition
1
Topic
Physical Sciences
Subtopic
Chemistry
Index
Chemistry

Table of contents

  1. Front Cover
  2. Contents
  3. Foreword
  4. Preface
  5. Editor
  6. Contributors
  7. Chapter 1: Theoretical Study of the Mechanism behind the Para-Selective Nitration of Toluene in Zeolite H-Beta
  8. Chapter 2: Computational Designing of Gradient-Type Catalytic Membrane : Application to the Conversion of Methanol to Ethylene
  9. Chapter 3: Wetting of Paracetamol Surfaces Studied by DMol3-COSMO Calculations
  10. Chapter 4: Molecular Dynamic Studies of the Compatibility of Some Cellulose Derivatives with Selected Ionic Liquids
  11. Chapter 5: Molecular Modeling Simulations to Predict Density and Solubility Parameters of Ionic Liquids
  12. Chapter 6: Semiempirical Molecular Orbital Study of Freestanding and Fullerene-Encapsulated Mo Nanoclusters
  13. Chapter 7: Using Fractional Charges for Computing Fukui Functions in Molecular and Periodic Systems
  14. Chapter 8: Density Functional Theory Study of Urea Interaction with Potassium Chloride Surfaces
  15. Chapter 9: Barrier Properties of Small Gas Molecules in Amorphous cis-1,4-Polybutadiene Estimated by Simulation
  16. Chapter 10: On the Negative Poisson’s Ratios and Thermal Expansion in Natrolite
  17. Chapter 11: Structure–Property Relations between Silicon-Containing Polyimides and Their Carbon-Containing Counterparts
  18. Chapter 12: Density Functional Theory Computational Study of Phosphine Ligand Dissociation versus Hemilability in a Grubbs-Type Precatalyst Containing a Bidentate Ligand during Alkene Metathesis
  19. Chapter 13: Empirical Molecular Modeling of Suspension Stabilization with Polysorbate 80
  20. Chapter 14: Multiscale Modeling of the Adsorption Interaction between Model Bitumen Compounds and Zeolite Nanoparticles in Gas and Liquid Phases
  21. Chapter 15: Reactive Molecular Dynamics Force Field for the Dissociation of Light Hydrocarbons on Ni(111)
  22. Chapter 16: Molecular Dynamics Simulations for Drug Dosage Form Development : Thermal and Solubility Characteristics for Hot- Melt Extrusion
  23. Chapter 17: Cobalt Complex Based on Cyclam for Reversible Binding of Nitric Oxide
  24. Chapter 18: Design of Highly Selective Industrial Performance Chemicals : A Molecular Modeling Approach
  25. Chapter 19: Density Functional Theory Calculations of 11B NMR Parameters in Crystalline Borates
  26. Chapter 20: Study of Synthesis Gas Conversion to Methane and Methanol over an Mo6P3 Cluster Using Density Functional Theory
  27. Chapter 21: Glass Simulations in the Nuclear Industry
  28. Chapter 22: Molecular Simulations of In-Plane Stiffness and Shear Modulus of Double-Walled Carbon Nanotubes
  29. Insert
  30. Back Cover

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Yes, you can access Industrial Applications of Molecular Simulations by Marc Meunier in PDF and/or ePUB format, as well as other popular books in Physical Sciences & Chemistry. We have over one million books available in our catalogue for you to explore.