Molecular dynamics simulation study of solid-liquid phase transition in water clusters. The effect of cluster size

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Molecular dynamics simulation study of solid-liquid phase transition in water clusters. The effect of cluster size. / Egorov, Andrei V.; Brodskaya, Elena N.; Laaksonen, Aatto.

In: Synthesis and Reactivity in Inorganic, Metal-Organic and Nano-Metal Chemistry, Vol. 38, No. 1, 01.2008, p. 62-68.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{93ac90594b2b4996a0ca38f47d7458dd,

title = "Molecular dynamics simulation study of solid-liquid phase transition in water clusters. The effect of cluster size",

abstract = "Solid SPC/E and TIP4P water clusters of varying sizes from 8 to 216 molecules have been studied over a temperature range from 0 to 200 K using Molecular Dynamics computer simulations. Solid-to-liquid phase transitions were investigated to estimate the effect of cluster size (n) on its melting temperature. Simulations demonstrate that water model geometry is crucial for description of the solid cluster phase behaviour. For solid clusters with n > 24 molecules the three-site SPC/E water model gives higher melting temperatures than the four-site TIP4P. For smaller clusters with n < 24 the situation is diametrically opposed. The analysis of the effect of cluster size on its melting temperature shows that classical liquid drop approximation is useful for both SPC/E and TIP4P clusters. In the case of three-site SPC/E water the classical relation is valid even for as small clusters as n=12, in the case of the four-site TIP4P model, it is valid only for n ≥ 20.",

keywords = "MD simulation, Solid-liquid phase transition, Water clusters",

author = "Egorov, {Andrei V.} and Brodskaya, {Elena N.} and Aatto Laaksonen",

year = "2008",

month = jan,

doi = "10.1080/15533170701853975",

language = "English",

volume = "38",

pages = "62--68",

journal = "Inorganic and Nano-Metal Chemistry",

issn = "2470-1556",

publisher = "Taylor & Francis",

number = "1",

}

RIS

TY - JOUR

T1 - Molecular dynamics simulation study of solid-liquid phase transition in water clusters. The effect of cluster size

AU - Egorov, Andrei V.

AU - Brodskaya, Elena N.

AU - Laaksonen, Aatto

PY - 2008/1

Y1 - 2008/1

N2 - Solid SPC/E and TIP4P water clusters of varying sizes from 8 to 216 molecules have been studied over a temperature range from 0 to 200 K using Molecular Dynamics computer simulations. Solid-to-liquid phase transitions were investigated to estimate the effect of cluster size (n) on its melting temperature. Simulations demonstrate that water model geometry is crucial for description of the solid cluster phase behaviour. For solid clusters with n > 24 molecules the three-site SPC/E water model gives higher melting temperatures than the four-site TIP4P. For smaller clusters with n < 24 the situation is diametrically opposed. The analysis of the effect of cluster size on its melting temperature shows that classical liquid drop approximation is useful for both SPC/E and TIP4P clusters. In the case of three-site SPC/E water the classical relation is valid even for as small clusters as n=12, in the case of the four-site TIP4P model, it is valid only for n ≥ 20.

AB - Solid SPC/E and TIP4P water clusters of varying sizes from 8 to 216 molecules have been studied over a temperature range from 0 to 200 K using Molecular Dynamics computer simulations. Solid-to-liquid phase transitions were investigated to estimate the effect of cluster size (n) on its melting temperature. Simulations demonstrate that water model geometry is crucial for description of the solid cluster phase behaviour. For solid clusters with n > 24 molecules the three-site SPC/E water model gives higher melting temperatures than the four-site TIP4P. For smaller clusters with n < 24 the situation is diametrically opposed. The analysis of the effect of cluster size on its melting temperature shows that classical liquid drop approximation is useful for both SPC/E and TIP4P clusters. In the case of three-site SPC/E water the classical relation is valid even for as small clusters as n=12, in the case of the four-site TIP4P model, it is valid only for n ≥ 20.

KW - MD simulation

KW - Solid-liquid phase transition

KW - Water clusters

UR - http://www.scopus.com/inward/record.url?scp=40449129189&partnerID=8YFLogxK

U2 - 10.1080/15533170701853975

DO - 10.1080/15533170701853975

M3 - Article

AN - SCOPUS:40449129189

VL - 38

SP - 62

EP - 68

JO - Inorganic and Nano-Metal Chemistry

JF - Inorganic and Nano-Metal Chemistry

SN - 2470-1556

IS - 1

ER -

ID: 75469659