Computational Modeling in Lignocellulosic Biofuel Production

1. Auflage 2011
ISBN: 978-0-8412-2571-8
Verlag: American Chemical Society

Buch, Englisch, Band 1052, 352 Seiten, Format (B × H): 161 mm x 228 mm, Gewicht: 688 g

Reihe: ACS Symposium Series

This ACS Sympposium Series title presents recent advancements in the field. Chapters present original research on ab initio molecular dynamics investigation of xylan hydrolysis; simulations of the structure of cellulose; atomistic simulation of lignocellulosic biomass and associated cellulosomal protein complexes; modeling the cellulosome using multiscale methods; meso-scale modeling of polysaccharides in plant cell walls; energy storage in cellulase linker peptides;
QM/MM analysis of cellulase active sites and actions of the enzymes on substrates; molecular simulation methods; and quantum mechanical modeling of sugar thermochemistry.

Zielgruppe

Academics and professionals in related fields

Autoren/Hrsg.

Nimlos, Mark

Crowley, Michael

Fachgebiete

• Naturwissenschaften Chemie Physikalische Chemie Thermochemie, Chemische Thermodynamik
• Technische Wissenschaften Verfahrenstechnik | Chemieingenieurwesen | Biotechnologie Biotechnologie Industrielle Biotechnologie
• Technische Wissenschaften Verfahrenstechnik | Chemieingenieurwesen | Biotechnologie Brennstoffe, Kraftstoffe, Explosivstoffe
• Technische Wissenschaften Energietechnik | Elektrotechnik Biogasanlagen, Energie aus Biomasse

Inhaltsverzeichnis

1. Ab Initio Molecular Dynamics Investigation of Xylan Hydrolysis

Haitao Dong and Xianghong Qian
2. Simulations of the Structure of Cellulose

James F. Matthews, Michael E. Himmel, and John W. Brady
3. Atomistic Simulation of Lignocellulosic Biomass and Associated Cellulosomal Protein Complexes

Loukas Petridis, Jiancong Xu, Michael F. Crowley, Jeremy C. Smith, and Xiaolin Cheng
4. Modeling the Cellulosome Using Multiscale Methods

Yannick J. Bomble, Michael F. Crowley, Qi Xu, and Michael E. Himmel
5. Meso-Scale Modeling of Polysaccharides in Plant Cell Walls: An Application to Translation of CBMs on the Cellulose Surface

Lintao Bu, Michael E. Himmel, and Mark R. Nimlos
6. Energy Storage in Cellulase Linker Peptides?

Clare McCabe, Xiongce Zhao, William S. Adney, and Michael E. Himmel
7. QM/MM Analysis of Cellulase Active Sites and Actions of the Enzymes on Substrates

Moumita Saharay, Hao-Bo Guo, Jeremy C. Smith, and Hong Guo
8. Molecular Simulation Methods

Michael Feig
9. Quantum Mechanical Modeling of Sugar Thermochemistry

Joshua Engelkemier and Theresa L. Windus
10. Development of Detailed Kinetic Models for the Thermal Conversion of Biomass via First Principle Methods and Rate Estimation Rules

Hans-Heinrich Carstensen and Anthony M. Dean
11. Multiscale/Multiphysics Modeling of Biomass Thermochemical Processes

Sreekanth Pannala, Srdjan Simunovic, and George Frantziskonis
12. Computational Fluid Dynamics Modeling of Biomass Gasification and Pyrolysis

P. Pepiot, C. J. Dibble, and T. D. Foust
13. New Methods To Find Accurate Reaction Coordinates by Path Sampling

Gregg T. Beckham and Baron Peters

Author Index

Subject Index

Über Autor(innen)

Crowley, Michael
Michael Crowley is a Senior Scientist a the National Renewable Energy Laboratory. He supports the Chemical and Biosciences effort to understand and improve cellulases for biomass conversion to liquid fuels.

Nimlos, Mark
Mark Nimlos is a Principal Scientist and Supervisor for the Biomass Molecular Sciences group in the National Bioenergy Center at the National Renewable Energy Laboratory.

Mark Nimlos is a Principal Scientist and Supervisor for the Biomass Molecular Sciences group in the National Bioenergy Center at the National Renewable Energy Laboratory.

Michael Crowley is a Senior Scientist a the National Renewable Energy Laboratory. He supports the Chemical and Biosciences effort to understand and improve cellulases for biomass conversion to liquid fuels.