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Water-like structure with repulsive double-core interactions


Perera, Aurélien; Sokolić, Franjo; Rispe, Arnaud; Mazighi, Redha; Zoranić, Larisa
Water-like structure with repulsive double-core interactions // The 3rd Adriatic Meeting on Computational Solutions in the Life Science-Book of Abstracts / Babić, Darko ; Došlić, Nađa ; Smith, David ; Tomić, Sanja ; Vlahoviček, Kristian (ur.).
Zagreb: Centre for Computational Solutions in the Life Science, Ruđer Bošković Institute, 2009. (predavanje, međunarodna recenzija, sažetak, znanstveni)


Naslov
Water-like structure with repulsive double-core interactions

Autori
Perera, Aurélien ; Sokolić, Franjo ; Rispe, Arnaud ; Mazighi, Redha ; Zoranić, Larisa

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
The 3rd Adriatic Meeting on Computational Solutions in the Life Science-Book of Abstracts / Babić, Darko ; Došlić, Nađa ; Smith, David ; Tomić, Sanja ; Vlahoviček, Kristian - Zagreb : Centre for Computational Solutions in the Life Science, Ruđer Bošković Institute, 2009

ISBN
978-953-6690-80-0

Skup
The 3rd Adriatic Meeting on Computational Solutions in the Life Science

Mjesto i datum
Primošten, Hrvatska, 1-5. 09. 2009.

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Soft-core potential; integral equations; water

Sažetak
In this study, we show that a simple core-softened interaction, namely a soft-core 1/r12 interaction together with Gaussian repulsion, is able to reproduce the major features of radial distribution function and the structure factor of water, hence suggesting that such repulsive interaction is able to mimic the structure of real water [1]. We use both Monte Carlo simulations and the well known Percus-Yevick (PY) and Hypernetted-chain (HNC) integral equation theories. This study indicates that the structure of liquid water can be seen as the result of the two competing interactions, with two length scales: the diameter of the oxygen atom and the length of the hydrogen bond. It also indicates that this competition is not confined to near-neighbours, but is very (possibly infinitely) long ranged. It implies a very peculiar form of the density correlations and thus the cluster-structure of this particular liquid. This is indeed confirmed by the outcome of the integral equation studies. The HNC equation is able to reproduce the structure with puzzling accuracy -in view of its lesser accuracy when the Gaussian core is removed. In contrast, the PY equation has no solution for this state point ; it does at higher temperatures, but with dramatic inaccuracy, a result of its insufficient diagrammatic structure. These facts point to the intriguing nature of the density correlations in water, which remains -to date- largely unexplored. [1] A. Perera, A. Rispe, L. Zoranic, R. Mazighi and F. Sokolic, Molecular Physics, 107:13 (2009) 1349-1353

Izvorni jezik
Engleski

Znanstvena područja
Fizika



POVEZANOST RADA


Projekt / tema
177-1770508-0480 - Struktura, međudjelovanja i prijenos u vodenim otopinama s primjenama (Franjo Sokolić, )

Ustanove
Prirodoslovno-matematički fakultet, Split