We present insights into the nature of structural heterogeneities in liquid water by characterizing the empty space within the hydrogen bond network. Using molecular dynamics simulations, we show that density fluctuations create regions of empty space characterized by a diverse morphology – from spherical to fractal-like voids. These voids allow for the identification of low and high density patches of the liquid, encompassing short (0.3-0.5 nm) as well as long (1-2 nm) length-scales. In addition, we show that the formation of these patches is coupled to collective fluctuations involving the topology of hydrogen-bonded rings of water molecules. In particular, water molecules in the high density patches tend to be slightly more tetrahedral – which is consistent with the predictions of the hydrophobic effect.
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28 November 2018
Research Article|
November 30 2018
High and low density patches in simulated liquid water
N. Ansari;
N. Ansari
a)
1
The Abdus Salam International Centre for Theoretical Physics
, Strada Costiera 11, 34151 Trieste, Italy
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R. Dandekar;
R. Dandekar
2
The Institute of Mathematical Sciences—HBNI
, 4th Cross Street, CIT Campus, Tharamani, Chennai, India
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S. Caravati;
S. Caravati
3
Department of Chemistry, University of Zurich
, Winterhurerstrasse 190, Zurich CH-8057, Switzerland
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G.C. Sosso
;
G.C. Sosso
4
Department of Chemistry and Centre for Scientific Computing, University of Warwick
, Gibbet Hill, Coventry CV4 7AL, United Kingdom
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A. Hassanali
A. Hassanali
b)
1
The Abdus Salam International Centre for Theoretical Physics
, Strada Costiera 11, 34151 Trieste, Italy
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a)
Electronic mail: ansari.narjes@gmail.com
b)
Electronic mail: ahassana@ictp.it
J. Chem. Phys. 149, 204507 (2018)
Article history
Received:
August 23 2018
Accepted:
October 25 2018
Citation
N. Ansari, R. Dandekar, S. Caravati, G.C. Sosso, A. Hassanali; High and low density patches in simulated liquid water. J. Chem. Phys. 28 November 2018; 149 (20): 204507. https://doi.org/10.1063/1.5053559
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