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FIZIKA A 14 (2005) 2, 187 - 194
 
THE TOTAL SOLUTE-WATER CORRELATION FUNCTION FOR LENNARD-JONES PARTICLES
ANA-SUNČANA SMITH
Department of Applied Mathematics, Australian National University,
Canberra, Australia
Received 19 March 2005; revised manuscript received 8 July 2005
Accepted 13 June 2005 Online 7 November 2005
A series of molecular dynamic simulations have been performed in order to evaluate the
Lennard-Jones particle-water correlation function for solutes ranging in size from 0.3 to
1.2 nm. The results of these simulations have provided evidence for distinct orientational
ordering of water molecules with respect to the solute. Furthermore, this orientational
ordering is determined to be longer in range than the well-known radial ordering. Although
the distance from the solute at which the correlation with water can be detected is
independent of the size of the solute, the amplitude of the correlation function is
sensitive to the size in the first hydration shell.
PACS numbers: 87.16.Dg, 87.15.By, 87.15.Kg
UDC 544.272
Keywords: solute-water correlation function, molecular dynamic simulations,
Lennard-Jones particle
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