Gas-Expanded Liquids: Synergism of Experimental and Computational Determinations of Local Structure

Charles A. Eckert ; Charles L. Liotta ; Rigoberto Hernandez

关键词: AWARDS;    CHEMISTRY;    CORRELATION FUNCTIONS;    DIFFUSION;    EDUCATION;    PROCESSING;    SELF-DIFFUSION;    SIMULATION;    SOLUTES;    SOLVATION;    SOLVENTS;    SPECTROSCOPY;    SYNERGISM;    TRANSP;   

DOI  :  10.2172/910459
RP-ID  :  DOE/ER/15521-1
PID  :  OSTI ID: 910459
Others  :  TRN: US200724%%172

美国|英语

来源: SciTech Connect

【 摘 要 】

This project focuses on the characterization of a new class of solvent systems called gas-expanded liquids (GXLs), targeted for green-chemistry processing. The collaboration has adopted a synergistic approach combining elements of molecular dynamics (MD) simulation and spectroscopic experiments to explore the local solvent behavior that could not be studied by simulation or experiment alone. The major accomplishments from this project are: • Applied MD simulations to explore the non-uniform structure of CO2/methanol and CO2/acetone GXLs and studied their dynamic behavior with self-diffusion coefficients and correlation functions • Studied local solvent structure and solvation behavior with a combination of spectroscopy and MD simulations • Measured transport properties of heterocyclic solutes in GXLs through Taylor-Aris diffusion techniques and compared these findings to those of MD simulations • Probed local polarity and specific solute-solvent interactions with Diels-Alder and SN2 reaction studies The broader scientific impact resulting from the research activities of this contract have been recognized by two recent awards: the Presidential Green Chemistry Award (Eckert & Liotta) and a fellowship in the American Association for the Advancement of Science (Hernandez). In addition to the technical aspects of this contract, the investigators have been engaged in a number of programs extending the broader impacts of this project. The project has directly supported the development of two postdoctoral researcher, four graduate students, and five undergraduate students. Several of the undergraduate students were co-funded by a Georgia Tech program, the Presidential Undergraduate Research Award. The other student, an African-American female graduated from Georgia Tech in December 2005, and was co-funded through an NSF Research and Education for Undergraduates (REU) award.