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Article Dans Une Revue The Journal of physical chemistry Année : 1990

Molecular dynamics simulations of liquid water using the NCC ab initio potential

U. Niesar
  • Fonction : Auteur
G. Corongiu
  • Fonction : Auteur
E. Clementi
  • Fonction : Auteur
D. Bhattacharya
  • Fonction : Auteur

Résumé

We present a molecular dynamics simulation of 512 water molecules based on a new ab initio potential. The new potential, called the NCC potential, is an extension of the MCY potential with explicit incorporation of the many-body effects due to polarization. From the MD configurations of a 32 ps simulation with a time step of 0.5 fs, we have calculated the radial pair correlation functions, the X-ray and neutron scattering intensities, the power spectrum of translational and rotational velocity autocorrelation functions, IR spectra, evaporation energy, specific heat, self-diffusion coefficient, NMR relaxation time, sound modes, time-of-flight, and the density of states. A comparison with available experimental data reveals that the use of the NCC potential results in an accurate prediction of a wide spectrum of static and dynamic properties of liquid water.

Dates et versions

hal-02156207 , version 1 (14-06-2019)

Identifiants

Citer

U. Niesar, G. Corongiu, E. Clementi, G. Kneller, D. Bhattacharya. Molecular dynamics simulations of liquid water using the NCC ab initio potential. The Journal of physical chemistry, 1990, 94 (20), pp.7949-7956. ⟨10.1021/j100383a037⟩. ⟨hal-02156207⟩

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