Journal ArticleDOI
Fluids of polarizable hard spheres with dipoles and tetrahedral quadrupoles Integral equation results with application to liquid water
Steven L. Carnie,G. N. Patey +1 more
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In this article, the mean spherical, linearized hypernetted chain and quadratic hyper netted chain approximations are solved for a fluid of hard spheres with embedded point dipoles and tetrahedral quadrupoles and this system is shown to be quite similar to the dipole-linear quadrupole case previously studied.Abstract:
The mean spherical, linearized hypernetted chain and quadratic hypernetted chain approximations are solved for a fluid of hard spheres with embedded point dipoles and tetrahedral quadrupoles and this system is shown to be quite similar to the dipole-linear quadrupole case previously studied. However, tetrahedral quadrupoles have a larger influence upon the structural and thermodynamic properties and are slightly more effective in decreasing the dielectric constant from the purely dipolar value. Also we describe a simple self-consistent mean field theory which allows molecular polarizability to be taken into account. This approximation together with the integral equation methods is applied to a polarizable dipole-tetrahedral quadrupole fluid with water-like parameters. The dielectric constant of this system is found to be in good agreement with the experimental results for liquid water for temperatures ranging from 25°C to 300°C. The influence of molecular polarizability is shown to be very large. At 25°C ...read more
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Dynamical fluctuating charge force fields: Application to liquid water
TL;DR: In this article, a new molecular dynamics model in which the point charges on atomic sites are allowed to fluctuate in response to the environment is developed and applied to water, based on the concept of electronegativity equalization.
Journal ArticleDOI
Flexible simple point-charge water model with improved liquid-state properties
TL;DR: A new flexible simple point-charge water model was derived by optimizing bulk diffusion and dielectric constants to the experimental values via the equilibrium bond length and angle and extensive comparisons of thermodynamic, structural, and kinetic properties indicate that the new model is much improved over the standard SPC model and its overall performance is comparable to or even better than the extended SPC models.
Journal ArticleDOI
Simulating water with rigid non-polarizable models: a general perspective
Carlos Vega,José L. F. Abascal +1 more
TL;DR: A test is proposed in which 17 properties of water, from the vapour and liquid to the solid phases, are taken into account to evaluate the performance of a water model, being quantitative and selecting properties from all phases of water can be useful in the future to identify progress in the modelling of water.
Journal ArticleDOI
Investigation of the temperature dependence of dielectric relaxation in liquid water by thz reflection spectroscopy and molecular dynamics simulation
Cecilie Ro,Lars Thrane,Per-Olof Åstrand,Anders Wallqvist,Kurt V. Mikkelsen,So,ren R. Keiding +6 more
TL;DR: In this paper, the real and imaginary part of the dielectric constant of liquid water in the far-infrared region from 0.1 to 2.0 THz in a temperature range from 271.1 K to 366.7 K were obtained with the use of THz time domain reflection spectroscopy.
Journal ArticleDOI
Structural, electronic, and bonding properties of liquid water from first principles
TL;DR: In this article, structural, electronic, and bonding properties of liquid water have been studied using the maximally localized Wannier functions, which can describe the molecular charge distribution and the polarization effects in liquid water with a degree of accuracy not previously possible.
References
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Journal ArticleDOI
Equilibrium Theory of Simple Liquids
Loup Verlet,Jean-Jacques Weis +1 more
TL;DR: The perturbation theory of liquids developed recently by Weeks, Chandler, and Andersen (WCA) is examined in detail: each assumption introduced by these authors is tested by comparison with "exact" computer results as discussed by the authors.
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Exact Solution of the Mean Spherical Model for Fluids of Hard Spheres with Permanent Electric Dipole Moments
TL;DR: In this paper, the mean spherical model is solved in closed form for a fluid of hard spheres with permanent electric dipole moments, and the solutions are expressed in terms of the solution of the Percus-Yevick equation for hard spheres for both positive and negative densities.
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Dipole moment of water from Stark measurements of H2O, HDO, and D2O
TL;DR: The equilibrium dipole moment of the water molecule has been determined from Stark effect measurements on two H2O, one D2O and six HDO rotational transitions as discussed by the authors.
Journal ArticleDOI
Liquid Water: Molecular Correlation Functions from X‐Ray Diffraction
A. H. Narten,H. A. Levy +1 more
TL;DR: For nearly spherical molecules, the x-ray scattering from liquids yields structure and correlation functions for molecular scattering centers as discussed by the authors, which provide a sensitive test for future work on a molecular theory of liquid water.