Physical Chemistry of Heterogeneous Atmospheric Processes
EMSL Project ID
9492
Abstract
It is increasingly recognized that the physics and chemistry of the atmosphere is significantlyinfluenced by the interfacial structure and properties of atmospheric particles. While the homogeneous tropospheric chemistry is relatively well understood, our knowledge about heterogeneous processes is at best partial. This is despite the fact that these processes play an important role in the chemistry of clean and polluted atmospheres and contribute significantly to the global radiative balance. We will focus on aqueous particles containing inorganic as well as organic impurities, such as salts, acids, and amphiphilic molecules. In particular, we will investigate physical and chemical properties of these impurities at the air/water and water/ice interfaces, which are ubiquitous in the
atmosphere. The computational studies will involve quantum chemistry methods for the accurate description of the structure of small clusters, ab initio molecular dynamics for the structure and chemistry of systems of intermediate size, and classical molecular dynamics for the description of thermal properties of extended systems.
Project Details
Project type
Capability Research
Start Date
2004-10-01
End Date
2006-01-18
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Brown E, D Hu, and X Zhang. 2012. "The Nano-Level Mechanical Properties and Molecular Interactions of Wheat Straw Nanocrystalline Cellulose/Fibrin Nanocomposites Intended for Artificial Vascular Graft Applications." PNNL-SA-89375, Pacific Northwest National Laboratory, Richland, WA.
Brown E, D Hu, N Abu-Lail, and X Zhang. 2013. "Potential of nanocrystalline cellulose-fibrin nanocomposites for artificial vascular graft applications." Biomacromolecules 14(4):1063-1071.
Ju X, ME Bowden, MH Engelhard, and X Zhang. 2014. "Investigating Commercial Cellulase Performances Toward Specific Biomass Recalcitrance Factors Using Reference Substrates." Applied Microbiology and Biotechnology. doi:10.1007/s00253-013-5450-4