Literature DB >> 25173018

Dipolar correlations in liquid water.

Cui Zhang1, Giulia Galli2.   

Abstract

We present an analysis of the dipolar correlations in water as a function of temperature and density and in the presence of simple ionic solutes, carried out using molecular dynamics simulations and empirical potentials. We show that the dipole-dipole correlation function of the liquid exhibits sizable oscillations over nanodomains of about 1.5 nm radius, with several isosbestic points as a function of temperature; the size of the nanodomains is nearly independent on temperature and density, between 240 and 400 K and 0.9 and 1.3 g/cm(3), but it is substantially affected by the presence of solvated ions. In the same range of thermodynamic conditions, the decay time (τ) of the system dipole moment varies by a factor of about 30 and 1.5, as a function of temperature and density, respectively. At 300 K, we observed a maximum in τ as a function of density, and a corresponding shallow maximum in the tetrahedral order parameter, in a range where the diffusion coefficient, the pressure and the dielectric constant increase monotonically.

Entities:  

Year:  2014        PMID: 25173018     DOI: 10.1063/1.4893638

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  3 in total

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Authors:  Hiroyuki Takenaka; Ilya Grinberg; Shi Liu; Andrew M Rappe
Journal:  Nature       Date:  2017-06-14       Impact factor: 49.962

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Authors:  Ali Eltareb; Gustavo E Lopez; Nicolas Giovambattista
Journal:  Sci Rep       Date:  2022-04-09       Impact factor: 4.379

3.  Ionic Transport in Electrostatic Janus Membranes. An Explicit Solvent Molecular Dynamic Simulation.

Authors:  Joan M Montes de Oca; Johnson Dhanasekaran; Andrés Córdoba; Seth B Darling; Juan J de Pablo
Journal:  ACS Nano       Date:  2022-03-01       Impact factor: 15.881

  3 in total

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