Modeling absorbate/surfaces interfaces
Conference
·
OSTI ID:370159
- Pacific Northwest National Lab., Richland, WA (United States); and others
Discerning the chemical and physical properties of environmental interfaces requires methods (both experimental and theoretical) capable of probing heterogeneous systems. Theoretical approaches that mix quantum mechanical electronic structure methods with classical simulation techniques provide a logical approach to the study of solvent-molecule and solvent-surface interfaces. These techniques exploit the classical nature of long-range interactions to provide a computationally tractable description of complex interfacial systems. This paper will discuss the development of an ab initio based classical electrostatic potential for describing adsorbate/surface interactions. Incorporation of this potential into molecular dynamics simulations allows us to predict the structure and properties of water (and other contaminants) at mineral oxide interfaces. Electronic structure methods based on periodic Hartree-Fock theory and density functional theory are also use, in conjunction with classical mechanical methods, to investigate the properties of adsorbate/ice interfaces. Results will be presented on the structure of solvated metal ions at MgO interfaces and HCl at ice interfaces. The results of our theoretical calculations will be discussed in context with the complimentary experimental investigations on these systems.
- OSTI ID:
- 370159
- Report Number(s):
- CONF-960376--
- Country of Publication:
- United States
- Language:
- English
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