Applications of molecular modeling to challenges in clean energy
著者
書誌事項
Applications of molecular modeling to challenges in clean energy
（ACS symposium series, 1133）
American Chemical Society, 2013 , Distributed in print by Oxford University Press, c2013
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注記
"This book is a collection of scientific papers that were presented at a COMP division symposium at the ACS National Spring Meeting in San Diego in the spring of 2012."-- Preface
Includes bibliographical references and indexes
収録内容
- Molecular dynamics simulation of free energy of desorption of cellohexaose from a cellulose crystal surface
- Ionic liquids for carbon capture : solubility computation using an implicit solvent model
- Density functional simulations as a tool to probe molecular interactions in wet supercritical CO2
- Characterization of CO2 behavior on rutile TiO2 (110) surface
- Periodic trends in 3d metal mediated CO2 activation
- Bio-inspired molecular catalysts for hydrogen oxidation and hydrogen production
- Molecular modeling aspects of exploring silica properties
- 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)
- Combining vibrational spectroscopies with quantum chemical calculations for molecular-level understanding of reaction mechanisms on catalytic surfaces
- Challenges and development of a multi-scale computational model for photosystem I decoupled energy conversion
- Computational studies of the oxygen-evolving complex of photosystem II and biomimetic oxomanganese complexes for renewable energy applications
- Atomic-level modeling of organic electrolytes in lithium-ion batteries
内容説明・目次
内容説明
As the world struggles with global climate change, rising oil costs, and increasing energy demands, it has become critical to search for alternative energy sources, more efficient chemical processes, and more environmentally benign materials. Computational methods-including molecular modeling and scientific informatics-have already made significant contributions to this area. Improved solar cells, more stable PEM fuel cells, and longer-lived batteries are just some
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.
目次
- 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
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