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Title: Electrolytes at Solid-Water Interfaces: Theoretical Studies for Practical Applications

The goal of this research program was to determine how a solid substrate affects structure and dynamics of aqueous electrolyte solutions. From fundamental observations, we seek to improve practical applications. Of particular interest at the project inset were carbon nanotube separation, electric double layer capacitors, and water desalination. As time progresses, we became interested in sub-surface water transport and fate, and in hydraulic fracturing. We employed an arsenal of techniques based on atomistic molecular dynamics simulations. We validated our methods using experimental data, to propose practical improvements. Some experiments were conducted in house. We established valuable collaborations with experienced scientists at National Laboratories to provide information not attainable with our in-house resources.
Publication Date:
OSTI Identifier:
Report Number(s):
DOE Contract Number:
Resource Type:
Technical Report
Research Org:
University of Oklahoma
Sponsoring Org:
USDOE; USDOE Office of Science (SC)
Contributing Orgs:
The work was performed at the University of Oklahoma, Norman Campus, in the School of Chemical, Biological and Materials Engineering. The project was conducted in collaboration with scientists employed at various National Laboratories: Dr. David Cole (then at ORNL), Dr. Paul Ashby and Dr. Miquel Salmeron (LBNL), and Dr. Juergen Biener (LLNL).
Country of Publication:
United States
25 ENERGY STORAGE; 36 MATERIALS SCIENCE; 42 ENGINEERING Water, Electrolytes, Interfaces