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

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

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

info:eu-repo/semantics/nonPublishe

Vertical Ionization Potentials of Nucleobases in a Fully Solvated DNA Environment

info:eu-repo/semantics/publishe

Ab initio molecular dynamics of aqueous 2+ and 3+ cations: a model of the 2nd hydration shell

info:eu-repo/semantics/nonPublishe

Ion association in AlCl3 aqueous solutions from Constrained First Principles Molecular Dynamics

info:eu-repo/semantics/publishe