(emsl2480)Computational Thermochemistry and Benchmarking of Reliable Methods
EMSL Project ID
2480
Abstract
There is a critical need for thermodynamic data in the design of energy efficient processes for use by the chemical industry, as well as for use by U.S. Department of Energy (DOE) nuclear production sites, that are safe and have minimal environmental impact. Such data is not limited to covalent interactions, e.g. the making and breaking of bonds. Information about weaker intermolecular interactions, such as hydrogen bonding, is also needed to design molecular processes. This proposal seeks computer resources to develop a computational chemistry technology implemented on high performance parallel computers to provide such thermodynamic information about strong and weak chemical interactions. Benchmark calculations with high quality correlation-consistent basis sets and correlation energy treatments (second order perturbation theory (MP2) and coupled cluster theory (CCSD(T)) will be done on selected molecules to provide a set of results with which to compare other methods. These results will also provide accurate heats of formation of small molecules whose values are not known experimentally, and to provide accurate assessment of the fundamental interactions of weakly bound systems, such as hydrogen bonded clusters and van der Waals complexes.
Project Details
Project type
Capability Research
Start Date
2002-05-14
End Date
2004-05-20
Status
Closed
Released Data Link
Team
Principal Investigator
Related Publications
45) Nikolay G. Petrik and Greg A. Kimmel, “Hydrogen bonding, H/D exchange and molecular mobility in thin water films on TiO2(110),” Phys. Rev. Lett. 99, 196103 (2007).
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Fernandez CA, RJ Wiacek, P Nachimuthu, GE Fryxell, AM Pierson, CL Warner, MG Warner, and RS Addleman. 2008. "A Simple Method for the Prevention of Non-Specific Adsorption by Nanocrystals onto Surfaces." Journal of Nanoscience and Nanotechnology 8(11):5781-5786. doi:10.1166/jnn.2008.320
Grate JW, MH Abraham, and BM Wise. 2009. "Design and Information Content of Arrays of Sorption-based Vapor Sensors using Solubility Interactions and Linear Solvation Energy Relationships." Chapter 9 in Computational Methods for Sensor Material Selection, ed. MA Ryan, AV Shevade, CJ Taylor et al , pp. 193-220. Springer, New York, NY.
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Kim BC, D Lopez-Ferrer, S Lee, H Ahn, S Nair, SH Kim, BS Kim, K Petritis, DG Camp, II, JW Grate, RD Smith, Y Koo, MB Gu, and J Kim. 2009. "Highly Stable Trypsin-Aggregate Coatings on Polymer Nanofibers for Repeated Protein Digestion." Proteomics 9(7):1893-1900.
Kim J, JW Grate, and P Wang. 2008. "Nanobiocatalysis and Its Potential Applications." Trends in Biotechnology 26(11):639-646. doi:10.1016/j.tibtech.2008.07.009
Kimmel GA, and NG Petrik. 2008. "Tetraoxygen on Reduced Ti02(110): Oxygen Adsorption and Reactions with Oxygen Vacancies." Physical Review Letters 100(19):Art. No. 196102. doi:10.1103/PhysRevLett.100.196102
Leeper TC, X Qu, C Lu, C Moore, and G Varani. 2010. "Novel Protein-Protein Contacts Facilitate mRNA 3'-Processing Signal Recognition by Rna15 and Hrp1." Journal of Molecular Biology 401(3):334-49.
Li Y, L Ma, X Zhang, AG Joly, Z Liu, and W Chen. 2008. "Synthesis and Optical Properties of Sulfide Nanoparticles Prepared in Dimethylsulfoxide." Journal of Nanoscience and Nanotechnology 8(11):5646-5651.
Nash MA, JJ Lai, AS Hoffman, P Yager, and PS Stayton. 2010. "“Smart” Diblock Copolymers as Templates for Magnetic-Core Gold-Shell Nanoparticle Synthesis." Nano Letters 10(1):85-91. doi:10.1021/nl902865v
Parkinson GS, Z Dohnalek, RS Smith, and BD Kay. 2010. "Reactivity of Fe0 Atoms with mixed CCI4 and D2O films over FeO (111)." Journal of Physical Chemistry C 114(40):17136-17141. doi:10.1021/jp103896k.
Paxton WF, MJ O'Hara, SM Peper, SL Petersen, and JW Grate. 2008. "Accelerated Analyte Uptake on Single Beads in Microliter-scale Batch Separations using Acoustic Streaming: Plutonium Uptake by Anion Exchange for Analysis by Mass Spectrometry ." Analytical Chemistry 80(11):4070-4077. doi:10.1021/ac800160n
Petrik NG, and GA Kimmel. 2011. "Electron- and hole-mediated reactions in UV -irradiated O2 adsorbed on reduced rutile TiO2(110)." Journal of Physical Chemistry C 115(1):152-164. doi:10.1021/jp108909p
Petrik NG, Z Zhang, Y Du, Z Dohnalek, I Lyubinetsky, and GA Kimmel. 2009. "Chemical Reactivity of Reduced TiO2(110): The dominant role of surface defects in oxygen chemisorption." Journal of Physical Chemistry C 113(28):12407-12411. doi:10.1021/jp901989x
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The Box H/ACA snoRNP Assembly Factor Shq1p is a Chaperone Protein Homologous to Hsp90
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Valiev M, R D'Auria, DJ Tobias, and BC Garrett. 2009. Interactions of Cl- and OH Radical in Aqueous Solution. Journal of Physical Chemistry A 113(31):8823-8825
Wang Y, L An, LV Saraf, CM Wang, V Shutthanandan, DE Mccready, and S Thevuthasan. 2009. "Microstructure and ionic-conductivity of alternating-multilayer structured Gd-doped ceria and zirconia thin films." Journal of Materials Science 44(8):2021-2026.
Yantasee, W.; Warner, C.L.; Sangvanich, T.; Addleman, R.S.; Carter, T.G.; Wiacek, R.J.; Fryxell, G.E.; Timchalk, C.; Warner, M.G. "Removal of Heavy Metals from Aqueous Systems with Thiol Functionalized Superparamagnetic Nanoparticles." Environ. Sci. Technol. 2007, 41(14), 5114-5119.
Zhang Z, Y Du, NG Petrik, GA Kimmel, I Lyubinetsky, and Z Dohnalek. 2009. "Water as a Catalyst: Imaging Reactions of O-2 with Partially and Fully Hydroxylated TiO2(110) Surfaces." Journal of Physical Chemistry C 113(5):1908-1916.