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Water models model

Barker J A and Watts R O 1973 Monte Carlo studies of the dielectric properties of water-like models Mol. Phys. 26 789-92... [Pg.2282]

Burnham C J, Li J C, Xantheas S S and Leslie M 1999 The parametrization of a Thole-type all-atom polarizable water model from first prinoiples and its applioation to the study of water olusters (n = 2-21) and the phonon speotrum of ioe Ih J. Chem. Phys. 110 4566-81... [Pg.2454]

The algorithm was applied to the MD simulations of a box of water molecules. The three-center water model was used [23]. The initial positions were at the equilibrium therefore all displacements were zero. The initial velocities were... [Pg.342]

The explicit definition of water molecules seems to be the best way to represent the bulk properties of the solvent correctly. If only a thin layer of explicitly defined solvent molecules is used (due to hmited computational resources), difficulties may rise to reproduce the bulk behavior of water, especially near the border with the vacuum. Even with the definition of a full solvent environment the results depend on the model used for this purpose. In the relative simple case of TIP3P and SPC, which are widely and successfully used, the atoms of the water molecule have fixed charges and fixed relative orientation. Even without internal motions and the charge polarization ability, TIP3P reproduces the bulk properties of water quite well. For a further discussion of other available solvent models, readers are referred to Chapter VII, Section 1.3.2 of the Handbook. Unfortunately, the more sophisticated the water models are (to reproduce the physical properties and thermodynamics of this outstanding solvent correctly), the more impractical they are for being used within molecular dynamics simulations. [Pg.366]

TIk experimentally determined dipole moment of a water molecule in the gas phase is 1.85 D. The dipole moment of an individual water molecule calculated with any of thv se simple models is significantly higher for example, the SPC dipole moment is 2.27 D and that for TIP4P is 2.18 D. These values are much closer to the effective dipole moment of liquid water, which is approximately 2.6 D. These models are thus all effective pairwise models. The simple water models are usually parametrised by calculating various pmperties using molecular dynamics or Monte Carlo simulations and then modifying the... [Pg.235]

TIte NCC water model. (After Corongiu G 1992. Molecular Dynamics Simulation fir Liquid Water Using risable and Flexible Potential. International Journal of Quantum Chemistry 42 1209-1235.)... [Pg.238]

Ferguson D M 1995. Parameterisation and Evaluation of a Flexible Water Model. Journal of Computational Chemistry 16 501-511. [Pg.267]

This perturbation method is claimed to be more efficient than the fluctuating dipole method, at least for certain water models [Alper and Levy 1989], but it is important to ensure that the polarisation (P) is linear in the electric field strength to avoid problems with dielectric saturation. [Pg.355]

Move the cursor to any part of the water model and click on it... [Pg.1265]

HyperChem uses the TIP3P water model for solvation.You can place the solute in a box of TIP3P water molecules and impose periodic boundary conditions. You may then turn off the boundary conditions for specific geometry optimization or molecular dynamics calculations. However, this produces undesirable edge effects at the solvent-vacuum interface. [Pg.62]

Proper condensed phase simulations require that the non-bond interactions between different portions of the system under study be properly balanced. In biomolecular simulations this balance must occur between the solvent-solvent (e.g., water-water), solvent-solute (e.g., water-protein), and solute-solute (e.g., protein intramolecular) interactions [18,21]. Having such a balance is essential for proper partitioning of molecules or parts of molecules in different environments. For example, if the solvent-solute interaction of a glutamine side chain were overestimated, there would be a tendency for the side chain to move into and interact with the solvent. The first step in obtaining this balance is the treatment of the solvent-solvent interactions. The majority of biomolecular simulations are performed using the TIP3P [81] and SPC/E [82] water models. [Pg.22]

Figure 2 Pair correlation functions of 0-0 and O-H at ( puted with the parameters of the SPC water model. Figure 2 Pair correlation functions of 0-0 and O-H at ( puted with the parameters of the SPC water model.
The Offshore and Coastal Dispersion (OCD) model (26) was developed to simulate plume dispersion and transport from offshore point sources to receptors on land or water. The model estimates the overwater dispersion by use of wind fluctuation statistics in the horizontal and the vertical measured at the overwater point of release. Lacking these measurements the model can make overwater estimates of dispersion using the temperature difference between water and air. Changes taking place in the dispersion are considered at the shoreline and at any points where elevated terrain is encountered. [Pg.329]

Air models Groundwater models Surface Water Models Muliiwedtii models... [Pg.370]

One of the first simulations of displacement ventilation was presented in refs, 34 and 35. The predictions were compared with water-model experiments, and hence radiation was not taken into account. In ventilated rooms radiation should be taken into account. In ref. 36 plumes related to displacement ventilation were numerically studied. [Pg.1045]


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See also in sourсe #XX -- [ Pg.2 ]

See also in sourсe #XX -- [ Pg.2 ]

See also in sourсe #XX -- [ Pg.2 ]




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A Cellular Automata Model of Water

A One-Dimensional Model for Water

A Prototype of an Interstitial Lattice Model for Water

A Prototype of an Interstitial Model for Water

A Simple Model for Light-Driven Water-Splitting Reaction

Advection-Diffusion Model water column

Air-Water Exchange Models

An Appropriate Model for Water Molecule Orientation

Application of an Interstitial Model for Water to Aqueous Solutions

Application of the Mixture-Model Approach to Water

Bell-Lavis water model

Bio-molecular simulation water models

Biomolecular simulations, water models

Bjerrum model for water

Breaking probability water model

Bulk water modeling

Cluster liquid water model

Cold water modeling

Composite models, liquid water

Contaminant-transport models ground water

DMPC-water model

Dang-Chang water model

Detailed Kinetic Model for Ammonia and Water Storage

Dissolved Oxygen Modeling in Surface Waters

Donor-acceptor interactions of the model water molecule

Dual-water model

Equilibrium models of natural waters

Explicit Models for Water Molecules

FATO molecular mechanics of oxygen atom. Model water molecule

Flexible water models

Flickering cluster model of liquid water

Flickering cluster model of water

Flickering clusters water model

Force Field Models for the Simulation of Liquid Water

Force field models, empirical water simulation

Generalization to any mixture model of water

Geochemical modeling of water-rock

Geochemical modeling of water—rock interactions

Glass/water reactivity models

Ground water field validation models

Group contribution models 1 -octanol-water partition coefficient

Harmonic oscillator model liquid water

Heavy water composite model

Heavy water model

Hot water modeling

Iceberg water model

Implicit water models

Interstitial model For water

Joining parameter water model

Lattice model of water iBA mixtures

Limitations of the Water Sorption Model

Liquid modeling liquids other than water

Liquid modeling water model

Liquid water models Hamiltonian systems

Liquid water models molecular systems

Liquid water models regularity

Membrane models octanol-water system

Membrane models solvent-water systems

Membrane permeability modeling water permeation

Membrane permeability modeling water-surface effects

Model compounds water

Model of a Water

Model of a Water Molecule

Model water treatment

Model, water molecule

Modeling drinking water

Modeling of Drinking Water Oxidation

Modeling of Waste Water Oxidation

Modeling of water

Modeling the Solubility in Water

Modeling water balance models

Modeling water quality

Modeling water splitting

Modelling glass/water reactivity

Modelling of Water

Modelling rock-water buffering

Modelling the Water Level in a Tank

Modelling the diffusion coefficient D for solvents other than water

Modelling the diffusion coefficient D for water as solvent

Modelling waters

Modelling waters

Models for Water

Models ground water

Models of Water Derivation and Description

Models of water

Models water-surface effects modeling

Molecular model liquid water

Molecular modeling water models

Molecular water probe model

Oxygen-evolving complex water oxidation model system

Parameterisation, water model

Partial modeling, water

Percolation model of water

Pesticide Root Zone Model water

Polymorphic water model systems

Pore water chemistry modeling

Potential models of water

Primitive model for water

Random walk model water

Reaction modeling water analysis

Reaction modeling water matrix

Real-time dynamics of electron migration in a model water cluster anion system

Reconciliation of Apparent Contradictions in the Diffusion Model for Water Radiolysis According to Schwarz

Reversed micelles open water-channel model

Rigid water model

Role of Water in Radical Reactions Molecular Simulation and Modelling

SPC water model

SPC/E model of water

SPC/E water model

ST2 water models

Self-diffusion (water model

Setting reaction model 139 water states

Simple point charge extended water model

Simple point charge model, water

Solubility of Organic Molecules in Water Using a Surface Tension—Cavity Model System

Solvation of hard rods in the primitive model for water

Some concluding remarks regarding the 1-D model for water

Sprik-Klein water model

Stillinger water model

Structural model of liquid water

Summary of Chemical Models for Drinking Water

THE STILLINGER-DAVID WATER MODEL

TIP3P water model

TIP4P water model

TIP5P water model

Tethered water model

The Mixture-Model Approach to Liquid Water

The Water-Replacement Model of Bockris, Devanathan and Muller

The physical model of water-like particles in two dimensions

The primitive cluster model for water and its partition function

Thermodynamics water models

Transitions model protein-water systems

Transitions model proteins, water

VSEPR Water” molecule model

Waste water neutralization modeling

Water Bernal-Fowler model

Water Nemethy-Scheraga model

Water Pauling model

Water Pople model

Water T1P3P model

Water VSEPR model

Water balance models

Water budget model

Water channel models

Water column model

Water decomposition modeling

Water dipole model

Water exchange models

Water force field models

Water hydrogen-bond model

Water lattice models

Water liquid, models

Water mixture model approach

Water model

Water model

Water model dimensionality

Water model evaporation example

Water model example

Water model experimental design

Water model grids

Water model modeling

Water model modeling

Water model movement rules

Water model recorded attributes

Water model room temperature example

Water model statistical considerations

Water model system

Water models 404 Subject

Water models effective fragment potential

Water models five-site

Water models four-site

Water models methods

Water models reference interaction site model

Water molecular interactions model

Water molecular modeling

Water molecular models

Water molecular structure models

Water network modeling

Water orbital model

Water oxidation complex model system

Water point-charge models

Water polarizable models

Water purification model analysis

Water purification model component

Water quality models

Water random network model

Water sorption model

Water sorption pore model

Water spectra model parameters

Water spectra molecular modeling

Water stripping model

Water structure continuum models

Water structure mixture models

Water structure, modeling

Water vapor adsorption model

Water vapor modeling

Water, explicit model

Water, mixture model

Water, theories Lattice model

Water, theories three dimensional models

Water-filled nanopore model

Water-rock interaction modeling

Water-surface effects modeling

Water-surface effects modeling chromatography model

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