(GC6) Metal Oxides in Environmental Chemistry
EMSL Project ID
1799
Abstract
Metal oxides are ubiquitous to much of environmental chemistry. Silica and related glasses are potential vehicles by which radioactive elements may be sequestered and stored. The migration of toxic waste in ground water is largely influenced by interactions at the liquid-solid interface, with several metal oxides making up the bulk of soil. In addition, metal oxides with Bronsted acid or Lewis base functionality are potential replacements for many traditional liquid catalysis that are hazardous to work with and difficult to dispose. In this proposal, we target two such areas of metal oxide chemistry: the long term behavior of silicate materials slated for use in the entombment of high-level waste (HLW), and the use of solid acid metal oxides as replacements for the toxic sulfuric and hydrofluoric acid used in industry (so called Green Chemistry). Thus, this proposal encompasses technology that can be used to both remediate and prevent pollution. These metal oxide will be studied using density functional theory (DFT). The comparatively large size and complexity of the systems that will be studied makes high-accuracy electronic structure studies intractable on conventional computers. The 426 node parallel processor housed in the Molecular Science Computing Facility (MSCF) will provide the required capability
Project Details
Project type
Capability Research
Start Date
1998-05-31
End Date
2000-05-31
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
@book{stein-harvard-2007,
author = "Christopher Alexander Stein",
title = "{Adaptive Parallel Computation for Heterogeneous Processors}",
publisher = "{Ph.D. Dissertation, Harvard University}",
address = "Cambridge, MA, USA",
month = "May",
year = "2007",
}
Botto, J., S.J. Fuchs, B.W. Fouke, A.F. Clarens, J.T. Freiburg, P.M. Berger, C.J. Werth, Effects of mineral surface properties on supercritical CO2 wettability in a siliciclastic reservoir, ACS Energy Fuels, , 31(5), 5275-5285, 2017.
Boyd V, H Yoon, C Zhang, M Oostrom, NJ Hess, BW Fouke, AJ Valocchi, and CJ Werth. 2014. "Influence of Mg2+ on CaCO3 precipitation during subsurface reactive transport in a homogeneous silicon-etched pore network." Geochimica et Cosmochimica Acta 135:321-335. doi:10.1016/j.gca.2014.03.018
Gallagher NB, PL Gassman, and TA Blake. 2008. "Detection of Low Volatility Organic Analytes on Soils Using Infrared Reflection Spectroscopy." Journal of Near Infrared Spectroscopy 16(3):179-187. doi:10.1255/jnirs.776
Gallagher NB, PL Gassman, and TA Blake. 2008. "Strategies for Detecting Organic Liquids on Soils Using Mid-Infrared Reflection Spectroscopy ." Environmental Science & Technology 42(15):5700-5705. doi:10.1021/es8005404
Kelly JF, A Maki, TA Blake, and RL Sams. 2008. "Supersonic Free-jet Quantum Cascade Laser Measurements of v4 for CF3(35)Cl and CF3(37)Cl and FTS Measurements from 400 to 1260 cm-1." Journal of Molecular Spectroscopy 252(1):81-89. doi:10.1016/j.jms.2008.07.001
Kleiner I, N Moazzen-Ahmadi, ARW McKellar, TA Blake, RL Sams, SW Sharpe, G Moruzzi, and JT Hougen. 2008. "Assignment, Fit, and Theoretical Discussion of the v10 Band of Acetaldehyde Near 509 cm-1." Journal of Molecular Spectroscopy 252(2):214-229. doi:10.1016/j.jms.2008.09.004
Lex Stein, David Holland, Margo Seltzer, and Zheng Zhang. Can a File System Virtualize Processors?, ACM EuroSys'07 Workshop on System-level Virtualization for HPC, Lisbon, Portugal, March 2007.
Rinsland CP, VM Devi, TA Blake, RL Sams, SW Sharpe, and L Chiou. 2008. "Quantitative Measurement of Integrated Band Intensities of Benzene Vapor in the Mid-Infrared at 278, 298, and 323 K." Journal of Quantitative Spectroscopy and Radiative Transfer 109(15):2511-2522.
Smirnov S, NG Isern, ZG Jiang, DW Hoyt, and CJ Mcknight. 2007. "The Isolated Sixth Gelsolin Repeat and Headpiece Domain of Villin Bundle F-Actin in the Presence of Calcium and Are Linked by a 40-Residue Unstructured Sequence ." Biochemistry 46(25):7488-7496.
Timothy J. Johnson & Robert L. Sams &
Sarah D. Burton & Thomas A. Blake
Absolute integrated intensities of vapor-phase hydrogen
peroxide (H2O2) in the mid-infrared at atmospheric pressure
Analytical Bioanalytical Chem (2009) 395:377?386
Willingham TW, CJ Werth, and AJ Valocchi. 2008. "Evaluation of the Effects of Porous Media Structure on Mixing-Controlled Reactions Using Pore-Scale Modeling and Micromodel Experiments." Environmental Science & Technology 42(9):3185–3193. doi:10.1021/es7022835
Xantheas SS, and TA Blake. 2006. "Structure, Vibrational Spectra and Ring Puckering Barrier of Cyclobutane." Journal of Physical Chemistry A 110:10487-10494.