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Computational support to the program 'Ab Initio Molecular Dynamics Simulations of Solution species, Nanoparticles, and Geochemical Interfaces Under Extreme Conditions'.


EMSL Project ID
39395

Abstract

A grand challenge research need in geosciences is the predictions of the interaction of geochemical fluids containing solutes with minerals, nanoparticles, and colloids under extreme near surface conditions of temperature (T) and pressure (P). These fluids and solids play an important role in processes such as energy extraction from hydrothermal reservoirs, waste isolation and CO2 sequestration in geologic formations, toxic species transport and ore and soil formation. This program emphasizes 1st principle parameter free simulations of complex chemical processes and the development of new computational tools (with emphasis on oxide materials and reaction dynamics) tailored to treat wide range of conditions experienced in geochemical applications.

Project Details

Project type
Exploratory Research
Start Date
2010-06-28
End Date
2011-07-03
Status
Closed

Team

Principal Investigator

John Weare
Institution
University of California, San Diego

Team Members

Teerapong Pirojsirikul
Institution
University of California, San Diego

Ying Chen
Institution
University of California, San Diego

Emilie Cauet
Institution
Université Libre de Bruxelles

Brigitta Elsasser
Institution
University of Salzburg

Stuart Bogatko
Institution
Imperial College London

Eric Bylaska
Institution
Pacific Northwest National Laboratory

Related Publications

Baum I, BM Elsasser, L Schwab, K Loos, and G Fels. 2011. "Atomistic Model for the Polyamide Formation from ?-Lactam Catalyzed by Candida Antarctica Lipase B ." ACS Catalysis 1(4):323-336. doi:10.1021/cs1000398
Bogatko SA, EL Cauet, EJ Bylaska, GK Schenter, JL Fulton, and JH Weare. 2013. "The Aqueous Ca2+ System, in Comparison with Zn2+, Fe3+, and Al3+: An Ab Initio Molecular Dynamics Study." Chemistry - A European Journal 19(9):3047-3060.
Bylaska EJ, JQ Weare, and JH Weare. 2013. "Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations." Journal of Chemical Physics 139(7):074114-1 to 074114-15.
Cauet EL, SA Bogatko, EJ Bylaska, and JH Weare. 2012. "Ion Association in AlCl3 Aqueous Solutions from Constrained First-Principles Molecular Dynamics." Inorganic Chemistry 51(20):10856-10869.
Elsasser BM, and G Fels. 2010. "Nucleotide Docking: Prediction of Reactant State Complexes for Ribonuclease Enzymes." Journal of Molecular Modeling 17(8):1953-1962. doi:10.1007/s00894-010-0900-8
Elsasser BM, S Dohmeier-Fischer, and G Fels. 2012. "Theoretical Investigation of the Enzymatic Phosphoryl Transfer of ?-phosphoglucomutase: Revisiting Both Steps of the Catalytic Cycle." Journal of Molecular Modeling 18(7):3169–3179. doi:10.1007/s00894-011-1344-5