Water computer simulations

Neumann M (1985) The dielectric constant of water. Computer simulations with the MCY potential. J Chem Phys 82(12) 5663-5672... 

Berkowitz, M. Karim, O. A. McCammon, J. A. Rossky, P. J., Sodium chloride ion pair interaction in water computer simulation, Chem. Phys. Lett. 1984,105, 577-580. 

Wallqvist and Mountain (1999) explored molecular models of water, beginning with the precomputer-era models, but mainly focused on the computer-era models. Computer simulations, which have been available since the 1960s, have contributed the missing dimension of time to the picture (or should we say movie) of the molecular structure of water. Computer simulations are powerful additions to the previous combination... 

M. Neumann, Dielectric relaxation in water. Computer simulations with the TIP4P potential, J. Chem. Phys., 85 (1986) 1567-1580. 

M. Neumann, The Dielectric Constant of Water. Computer Simulations with the MCY Potential, J. Chem. Phys. 82 (1985) 5663. 

M. Berkowitz, O. A. Karim, and P. J. Rossky, Chem. Phys. Lett., 105, 577 (1984). Sodium Chloride Ion Pair Interaction in Water Computer Simulation. 

Mountain RD (1999) Voids and elusters in expanded water. J Chem Phys 110 2109-2115 Neumann M (1986) Dielectrie relaxation in water. Computer simulations with the T1P4P potential. J ChemPltys 85 1567-1580... 

Solutes in Water Computer Simulations Using the CFl Central Force Model. 

Smit B, Flilbers P A J and Esselink K 1993 Computer simulations of simple oil/water/surfaotants systems Tenside 30 287-93... 

Alper H E and R M Levy 1989. Computer Simulations of the Dielectric Properties of Water - Studies of the Simple Point-Charge and Transferable Intermolecular Potential Models. Journal of Chemical Physics 91 1242-1251. 

Jorgensen W L, J K Buckner, S Boudon and J Tirado-Reeves 1988. Efficient Computation of Absoluti Free Energies of Binding by Computer Simulations - Applications to the Methane Dimer ir Water. Journal of Chemical Physics 89 3742-3746. 

The ideas of Frank, Evans and Kauzmann had a profound influence on the way chemists thought about hydrophobic effects in the decades that followed However, after the study of the hydrophobic hydration shell through computer simulations became feasible, the ideas about the hydrophobic hydration gradually changed. It became apparent that the hydrogen bonds in the hydrophobic hydration shell are nof or only to a minor extent, stronger than in normal water which is not compatible with an iceberg character of the hydration shell. 

Various equations of state have been developed to treat association ia supercritical fluids. Two of the most often used are the statistical association fluid theory (SAET) (60,61) and the lattice fluid hydrogen bonding model (LEHB) (62). These models iaclude parameters that describe the enthalpy and entropy of association. The most detailed description of association ia supercritical water has been obtained usiag molecular dynamics and Monte Carlo computer simulations (63), but this requires much larger amounts of computer time (64—66). 

Modem understanding of the hydrophobic effect attributes it primarily to a decrease in the number of hydrogen bonds that can be achieved by the water molecules when they are near a nonpolar surface. This view is confirmed by computer simulations of nonpolar solutes in water [15]. To a first approximation, the magnimde of the free energy associated with the nonpolar contribution can thus be considered to be proportional to the number of solvent molecules in the first solvation shell. This idea leads to a convenient and attractive approximation that is used extensively in biophysical applications [9,16-18]. It consists in assuming that the nonpolar free energy contribution is directly related to the SASA [9],... 

DE Smith, LX Dang. Computer simulations of NaCl association m polarizable water. J Chem Phys 100 3757-3766, 1994. 

WL Jorgensen, JK Buckner, S Boudon, J Tirado-Rives. Efficient computation of absolute free energies of binding by computer simulations. Application to the methane dimer m water. J Chem Phys 89 3742-3746, 1988. 

Water and Solutions at Interfaces Computer Simulations on the Molecular Level... 

M. L. Berkowitz, I.-C. Yeh, E. Spohr. Structure of water at the water/metal interface. Molecular dynamics computer simulations. In A. Wieckowski, ed. Interfacial Electrochemistry. New York Marcel Dekker, 1999, (in press). 

---