Applications of Molecular Modeling to Challenges in Clean Energy
Oxford University Press Inc (Verlag)
978-0-8412-2820-7 (ISBN)
of the outcomes.
This book is a collection of scientific topics on "Applications of computational methods to environmentally sustainable solutions." The chapters cover a broad spectrum of applications of computational approaches to environmentally sustainable solutions. The various topics covered include batteries, biomass conversion, catalysis, CO2 capture and sequestration, fuel cells, H2 generation and storage, improved chemical processes, and photovoltaic materials. With the significant advances in modeling
techniques and simulation tools over the last decade, real-world materials and complex chemical processes in realistic environments can now be studied in silico and directly compared with experimental data. This has spawned rapid growth in the rational design of new materials and the study of
complex mechanisms for energy applications.
George Fitzgerald received his B.S. in Chemistry from Case Western Reserve University in 1980 and his Ph.D. from the University of California, Berkeley in 1984, where he worked on the development of ab initio modeling methods. Currently, he is an Advisory Scientist at Accelrys, Inc., where he helps scientists in the chemical, electronic, energy, and materials sectors address some of their most challenging research problems using molecular modeling and informatics. Niranjan (Niri) Govind is a senior scientist in the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL) in Richland, Washington. He is a current member of the NWChem development team. He has authored or co-authored over 80 peer-reviewed publications in these areas. Before joining PNNL in 2007, he was a lead scientist at Accelrys, Inc. in San Diego, California.
Preface
1. Molecular Dynamics Simulation of Free Energy of Desorption of Cellohexaose from a Cellulose Crystal Surface
2. Ionic Liquids for Carbon Capture: Solubility Computation Using an Implicit Solvent Model
3. Density Functional Simulations as a Tool To Probe Molecular Interactions in Wet Supercritical CO2
4. Characterization of CO2 Behavior on Rutile TiO2 (110) Surface
5. Periodic Trends in 3d Metal Mediated CO2 Activation
6. Bio-Inspired Molecular Catalysts for Hydrogen Oxidation and Hydrogen Production
7. Molecular Modeling Aspects of Exploring Silica Properties
8. Understanding Electrocatalytic Activity Enhancement of Bimetallic Particles to Ethanol Electro-Oxidation: Ethanol Adsorption and Decomposition on PtnM (n=6 and 9; M=Pt, Ru, and Sn)
9. Combining Vibrational Spectroscopies with Quantum Chemical Calculations for Molecular-Level Understanding of Reaction Mechanisms on Catalytic Surfaces
10. Challenges and Development of a Multi-Scale Computational Model for Photosystem I Decoupled Energy Conversion
11. Computational Studies of the Oxygen-Evolving Complex of Photosystem II and Biomimetic Oxomanganese Complexes for Renewable Energy Applications
12. Atomic-Level Modeling of Organic Electrolytes in Lithium-Ion Batteries
Editors' Biographies
Indexes
Author Index
Subject Index
| Erscheint lt. Verlag | 20.4.2017 |
|---|---|
| Reihe/Serie | ACS Symposium Series |
| Zusatzinfo | 88 |
| Verlagsort | New York |
| Sprache | englisch |
| Maße | 174 x 231 mm |
| Gewicht | 624 g |
| Themenwelt | Technik ► Elektrotechnik / Energietechnik |
| Technik ► Maschinenbau | |
| Technik ► Umwelttechnik / Biotechnologie | |
| ISBN-10 | 0-8412-2820-5 / 0841228205 |
| ISBN-13 | 978-0-8412-2820-7 / 9780841228207 |
| Zustand | Neuware |
| Haben Sie eine Frage zum Produkt? |
aus dem Bereich
