Project Title: Searching for the stable cellobiose structure for cellulose pyrolysis

Faculty Sponsor: Jie Song

Department: Chemistry and Biochemistry



Project Description: The pyrolysis of cellulose has attracted a lot of attention. Unfortunately its reaction mechanism is still disputed and unclear. Currently it becomes more and more important because of the potential usage of biomass from renewable cellulosic materials to substitute the energy from fossil oil. In order to investigate the reaction mechanism accurately, a well-defined theoretical model is required. In this study, the conformers of cellobiose structure will be studied using ONIOM approach in the electronic structure suite of Gaussian 09.

Student Tasks & Responsibilities: Do literature review; Perform the calculations using computational chemistry software; Analyze data; Prepare the presentation; Draft the report.

Minimum Student Qualifications: Chemistry/Biochemistry major; Must have taken Physical Chemistry or currently taking it; Have good grades on General Chemistry; Be able to work independently.

Proposed Starting Date: 09/01/2012

Proposed Ending Date: 08/31/2013