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Title: Theoretical investigations of the physics and chemistry at environmentally important interfaces

Abstract

Chemical and physical properties of the environment are dominated by complex, heterogeneous processes. Molecular scale interactions at a gas/solid or liquid/solid interface are manifested in the macroscopic observables of heterogeneous systems. Understanding these systems requires knowledge of the correlation between the electronic, structural and magnetic properties of bulk materials and the chemistry and physics of their interfaces. Determining the chemistry at aqueous/solid interfaces is particularly important to understanding many important processes in the environment The processes of water adsorption and chemical dissociation on oxide surfaces is fundamental to the construction of subsurface transport models, the design of remediation techniques and development of mixed-waste analysis techniques based on laser ablation. The structure, physical properties and energetics of solids, interfaces, and adsorbates at interfaces are studied using quantum mechanical electronic structure calculations - based on ab initio periodic Hartree-Fock (PHF) theory (CRYSTAL92) and molecular fragment approaches (implemented in NWCHEM G92), and density functional methods (implemented in NWDFT and CRYSTAL). By integrating the theoretical approaches of quantum mechanics, classical dynamics and electrodynamics, and statistical mechanics many interfacial phenomena can be examined. Our recent investigations include studies of the surface and interfacial properties of MgO, TiO{sub 2}, NaNO{sub 3} and ice. The results ofmore » our ab initio electronic structure calculations will be discussed in context with the complimentary experimental investigations on these systems.« less

Authors:
; ;  [1]
  1. Pacific Northwest Lab., Richland, WA (United States)
Publication Date:
OSTI Identifier:
214636
Report Number(s):
CONF-950801-
TRN: 96:000922-0106
DOE Contract Number:  
AC06-76RL01830
Resource Type:
Conference
Resource Relation:
Conference: 210. national meeting of the American Chemical Society (ACS), Chicago, IL (United States), 20-25 Aug 1995; Other Information: PBD: 1995; Related Information: Is Part Of 210th ACS national meeting. Part 1 and 2; PB: 1866 p.
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ICE; SURFACE PROPERTIES; MAGNESIUM OXIDES; TITANIUM OXIDES; SODIUM NITRATES; ADSORPTION; DISSOCIATION; ELECTRONIC STRUCTURE; INTERFACES; QUANTUM MECHANICS; SURFACE TENSION

Citation Formats

McCarthy, M I, Chacon-Taylor, M, and Hess, W P. Theoretical investigations of the physics and chemistry at environmentally important interfaces. United States: N. p., 1995. Web.
McCarthy, M I, Chacon-Taylor, M, & Hess, W P. Theoretical investigations of the physics and chemistry at environmentally important interfaces. United States.
McCarthy, M I, Chacon-Taylor, M, and Hess, W P. Sun . "Theoretical investigations of the physics and chemistry at environmentally important interfaces". United States.
@article{osti_214636,
title = {Theoretical investigations of the physics and chemistry at environmentally important interfaces},
author = {McCarthy, M I and Chacon-Taylor, M and Hess, W P},
abstractNote = {Chemical and physical properties of the environment are dominated by complex, heterogeneous processes. Molecular scale interactions at a gas/solid or liquid/solid interface are manifested in the macroscopic observables of heterogeneous systems. Understanding these systems requires knowledge of the correlation between the electronic, structural and magnetic properties of bulk materials and the chemistry and physics of their interfaces. Determining the chemistry at aqueous/solid interfaces is particularly important to understanding many important processes in the environment The processes of water adsorption and chemical dissociation on oxide surfaces is fundamental to the construction of subsurface transport models, the design of remediation techniques and development of mixed-waste analysis techniques based on laser ablation. The structure, physical properties and energetics of solids, interfaces, and adsorbates at interfaces are studied using quantum mechanical electronic structure calculations - based on ab initio periodic Hartree-Fock (PHF) theory (CRYSTAL92) and molecular fragment approaches (implemented in NWCHEM G92), and density functional methods (implemented in NWDFT and CRYSTAL). By integrating the theoretical approaches of quantum mechanics, classical dynamics and electrodynamics, and statistical mechanics many interfacial phenomena can be examined. Our recent investigations include studies of the surface and interfacial properties of MgO, TiO{sub 2}, NaNO{sub 3} and ice. The results of our ab initio electronic structure calculations will be discussed in context with the complimentary experimental investigations on these systems.},
doi = {},
url = {https://www.osti.gov/biblio/214636}, journal = {},
number = ,
volume = ,
place = {United States},
year = {1995},
month = {12}
}

Conference:
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