Clustering of Lennard-Jones particles in water: Temperature and pressure effects.

FERRARA C.G.; MC CARTHY, AN; GRIGERA J.R.

JOURNAL OF CHEMICAL PHYSICS

American Institue of Physics

Año: 2007 vol. 127 p. 1045021 - 1045025

0021-9606

While the hydrophobic effect is, for many systems, one of the most relevant interactions, it may besaid that in the case of biological systems this effect becomes of determinant importance. Althoughthe matter has been analyzed extensively, certain aspects are yet to be elucidated. Hence, the studyon the behavior of the hydrophobic effect with temperature, and particularly with pressure deservesfurther investigation; model systems may help us in the task. We have analyzed the behavior ofLennard-Jones particles in water by means of molecular dynamics simulation under differentconditions of size, concentration, temperature, and pressure. Following the formation of particleaggregates we can observe an increase of the hydrophobic effect with temperature and a strongweakening of the effect at high pressures. The results agree with the experimental evidence andshow the ability of molecular dynamics simulation to account for the behavior of nonpolarsubstances under different conditions, provided that the intermolecular interactions used areadequate. © 2007 American Institute of Physics. DOI: 10.1063/1.2768966