24 research outputs found
Ab initio molecular dynamics simulations of Aluminum solvation
The solvation of Al and its hydrolyzed species in water clusters has been
studied by means of ab initio molecular dynamics simulations. The hexa-hydrate
aluminum ion formed a stable complex in the finite temperature cluster
simulation of one aluminum ion and 16 waters. The average dipole moment of
strongly polarized hydrated water molecules in the first solvation shell of the
hexa-hydrate aluminum ion was found to be 5.02 Debye. The deprotonated
hexa-hydrate complex evolves into a tetra-coordinated aluminate ion with two
water molecules in the second solvation shell forming hydrogen bonds to the
hydroxyl groups in agreement with the observed coordination.Comment: 12 pages in Elsevier LaTeX, 5 figures in Postscript, 2 last figures
are in color, submitted to Chemical Physics Letter
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UCSD Geothermal Chemical Modeling Project: DOE Advanced Brine Chemistry Program. [University of California at San Diego (UCSD)]
DOE funding to the UCSD Chemical Modeling Group supports research to provide computer models which will reliably characterize the equilibrium chemistry of geothermal brines (solution, solid and gas phases) under variable thermodynamic conditions. With this technology, it will be possible to rapidly and inexpensively predict the chemical behavior of geothermal brines during various resource recovery stages; exploration, production, plant energy extraction and rejection as well as in ancillary programs such as mineral recovery. Our modeling technology is based on recent progress in the physical chemistry of concentrated aqueous solutions. The behavior of these fluids has not been predicted from first principle theories. However, because of the importance of concentrated brines to many industrial and natural processes, there have been numerous efforts to develop accurate phenomenological expressions for predicting the chemical behavior of these brines. One of the most successful of these efforts is that of Pitzer and coworkers. Incorporating the semiempirical equations of Pitzer, we have shown at UCSD that we can create highly accurate models of brine-solid-gas chemistry
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Geothermal solution modeling program. Progress report, October 1, 1982-September 30, 1983
Progress in the development of a chemical equilibrium model for hydrothermal brines to 300/sup 0/C is discussed. The model enables accurate solubility predictions to be made for scaling minerals in complex geothermal brine systems (Na-K-Mg-Ca-H-Cl-SO/sub 4/-OH-CO/sub 3/-HCO/sub 3/-CO/sub 2/-H/sub 2/O). The model incorporates a highly successful algorithm for solving for the equilibrium configurations of complicated chemical systems by free energy minimization. (ACR
QM/MM calculations of ionization energy threshold of nucleobases in fully solvated DNA
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Vertical Ionization Potentials of Nucleobases in a Fully Solvated DNA Environment
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Ab initio molecular dynamics of aqueous 2+ and 3+ cations: a model of the 2nd hydration shell
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Ab initio molecular dynamics simulations of the hydration shells of highly charged metal ions in aqueous solutions
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