engleski

Clustering in the associated liquids

In the studies of the structural organization in the associated liquids distribution of clusters is indicative to the local ordering which is recently proposed as the property of such systems. For example the excess entropy in alcohol-water solutions is explained using clustering and the local structuring in the pure alcohols shows as the difference in the cluster distributions of hydrogen-bonded sites and non-bonded sites [1, 2]. In this work we continue with analysis of the cluster distributions in pure systems such as alcohols: menthol, ethanol and tert-butanol, as well as neat water and as the referent case Lennard-Jones liquid. The cluster distributions were calculated on the simulation data (we used DLPOLY package for molecular dynamics simulations [3]). The main goal is to characterized micro-structuring for the cases of different hydrophobic geometries, and to investigate the persistence of the clustering with the temperature change. We, also, present a new algorithm for calculation of unlike-site clusters, as compare with the Stoddard algorithm that is standard algorithm for the calculation of like-site clusters. [1] Soper A. K., Dougan L. Crain J. and Finney J. L., “Excess Entropy in Alcohol-Water Solutions: A simple clustering explanation”, J Phys Chem B, 110, 3472-3476 (2006) [2] Zoranić L., Sokolić F. and Perera A., “Microstructure of neat alcohols: A molecular dynamics study“, J Chem Phys, 127, 024502-10 (2007) [3] http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/

alcohol-water mixture; MD simulation; clusters

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