报告题目：High Efficiency Production of Biofuels from Lignocellulosic Biomass: Simulations and Experimental Design

　　报 告 人：Xianghong Qian副教授

　　工作单位：Department of Biomedical Engineering, University of Arkansas, USA

　　报告时间： 2014年11月25日（星期二）上午10:30-11:30

　　报告地点：行政办公楼201培训教室

　　报告摘要：

　　Liquid phase processing of lignocellulosic biomass to biofuel production generally involves depolymerization of cellulose and hemicellulose substrates to low molecular weight sugars followed by their conversion to fuel products. 5-Hydroxymethylfurfural (HMF) from glucose is a critical intermediate and versatile platform chemical. However, acid-catalyzed glucose reactions in aqueous solution are typically not selective with multiple reaction pathways. Here glucose reactions via condensation to disaccharides, dehydration to HMF, isomerization to fructose and mannose are investigated using combined Car-Parrinello molecular dynamics (CPMD) and metadynamics (MTD) simulations. The mechanisms, rate-limiting steps and associated barriers are elucidated and determined. Our results demonstrate that solvent and solvent systems play a critical role in proton-catalyzed glucose reactions. The barriers are largely solvent induced due to the competition for proton from the solvent molecules. Based on these understandings, green polymeric solid acid catalysts that mimic the action of cellulose enzymes are designed and synthesized. Over 97% total reducing sugar yields and over 60% HMF yield from cellulose are achieved.

　　报告人简介：

　　Xianghong Qian is currently an associate professor in the Department of Biomedical Engineering at the University of Arkansas. Prior to joining UAF, she was a faculty member from the Department of Mechanical Engineering at Colorado State University. She has a BS degree in Chemistry from Nanjing University, China and a Ph.D. in Theoretical Chemistry from the George Washington University, USA. She did her postdoctoral research in Condensed Matter Theory at the Max-Planck Institute for Microstructure Physics, Germany. She has also had experiences in industry and national laboratory before joining the academia.

　　Dr. Qian’s major research interests focus on investigating the fundamental processes involved in catalytic conversion of biomass to biofuels, smart polymers for drug delivery and generating antifouling surfaces, and biomedical research involving protein folding and mis-folding using theoretical and computational techniques. Ab initio and classical molecular dynamics simulation methods combined with static quantum mechanical calculations are used to elucidate the many underlying chemical and biochemical processes at the molecular level. She is the recipient of 2009 NSF CAREER award and has over 60 peer-reviewed journal and book chapter publications.