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Translational and rotational dynamics of high and low density TIP4P/2005 water
Stockholm Univ, Dept Phys, S-10691 Stockholm, Sweden..
Univ Lisbon, Fac Sci, Ctr Chem & Biochem, C8 Campo Grande, P-1749016 Lisbon, Portugal.;Univ Lisbon, Fac Sci, Biosyst & Integrat Sci Inst, C8 Campo Grande, P-1749016 Lisbon, Portugal..
KTH, School of Electrical Engineering and Computer Science (EECS), Centres, Centre for High Performance Computing, PDC. Stockholm Univ, Dept Phys, S-10691 Stockholm, Sweden..
Stockholm Univ, Dept Phys, S-10691 Stockholm, Sweden..
2019 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 150, no 22, article id 224507Article in journal (Refereed) Published
Abstract [en]

We use molecular dynamics simulations using TIP4P/2005 to investigate the self- and distinct-van Hove functions for different local environments of water, classified using the local structure index as an order parameter. The orientational dynamics were studied through the calculation of the time-correlation functions of different-order Legendre polynomials in the OH-bond unit vector. We found that the translational and orientational dynamics are slower for molecules in a low-density local environment and correspondingly the mobility is enhanced upon increasing the local density, consistent with some previous works, but opposite to a recent study on the van Hove function. From the analysis of the distinct dynamics, we find that the second and fourth peaks of the radial distribution function, previously identified as low density-like arrangements, show long persistence in time. The analysis of the time-dependent interparticle distance between the central molecule and the first coordination shell shows that particle identity persists longer than distinct van Hove correlations. The motion of two first-nearest-neighbor molecules thus remains coupled even when this correlation function has been completely decayed. With respect to the orientational dynamics, we show that correlation functions of molecules in a low-density environment decay exponentially, while molecules in a local high-density environment exhibit bi-exponential decay, indicating that dynamic heterogeneity of water is associated with the heterogeneity among high-density and between high-density and low-density species. This bi-exponential behavior is associated with the existence of interstitial waters and the collapse of the second coordination sphere in high-density arrangements, but not with H-bond strength.

Place, publisher, year, edition, pages
AMER INST PHYSICS , 2019. Vol. 150, no 22, article id 224507
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URN: urn:nbn:se:kth:diva-255195DOI: 10.1063/1.5079956ISI: 000471692400004PubMedID: 31202216Scopus ID: 2-s2.0-85067362120OAI: oai:DiVA.org:kth-255195DiVA, id: diva2:1348400
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QC 20190904

Available from: 2019-09-04 Created: 2019-09-04 Last updated: 2019-09-04Bibliographically approved

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Wikfeldt, Kjartan Thor

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