Naslov
The study of hydrophobic solvation by molecular dynamics simulations

Autori
Miličević, Zoran ; Smith, David M. ; Marrink, Siewert-Jan ; Smith, Ana Sunčana

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
The 24th Molecular Modelling Workshop Book of Abstracts / - , 2010, 14-14

Skup
The 24th Molecular Modelling Workshop

Mjesto i datum
Erlangen, Njemačka, 15.02.2010. - 16.02.2010

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
MD; Hydrophobic Hydration

Sažetak
A series of molecular dynamics simulations have been performed in order to evaluate the correlation function between water and various Lennard-Jones particles, ranging in size from 0.2 to 1.5 nm. A second series of simulations has been carried out for a single heptane molecule in water and for a droplet of 19 heptanes in water. The goal was the calculation of the correlation function between the center of mass of the heptane (molecule or droplet) and water. In systems with Lennard-Jones particles, the orientational ordering is determined to be longer in range than the well-known radial ordering. It has been found that the ordering of the dipole angle of water molecules around the smallest particle exhibits behavior different than that observed for other particles. However, the range of all correlation functions is determined to be independent of the size of the solute. Surprisingly, the correlation functions and angle distributions for a single heptane molecule and the heptane droplet were found to be qualitatively the same as for the Lennard-Jones particles of similar size. This indicates that the orientational correlation is principally dependent on the size of the hydrophobic object, while remaining relatively insensitive to its shape.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija

POVEZANOST RADA