Identifying interfacial molecules in nonplanar interfaces: the generalized ITIM algorithm
Abstract
We present a generalized version of the ITIM algorithm for the identification of interfacial molecules, which is able to treat arbitrarily shaped interfaces. The algorithm exploits the similarities between the concept of probe sphere used in ITIM and the circumsphere criterion used in the alpha-shapes approach, and can be regarded either as a reference-frame independent version of the former, or as an extended version of the latter that includes the atomic excluded volume. The new algorithm is applied to compute the intrinsic orientational order parameters of water around a DPC and a cholic acid micelle in aqueous environment, and to the identification of solvent-reachable sites in four model structures for soot. The additional algorithm introduced for the calculation of intrinsic density profiles in arbitrary geometries proved to be extremely useful also for planar interfaces, as it allows to solve the paradox of smeared intrinsic profiles far from the interface
Cite
@article{arxiv.1210.2981,
title = {Identifying interfacial molecules in nonplanar interfaces: the generalized ITIM algorithm},
author = {Marcello Sega and Sofia Kantorovich and Pál Jedlovszky and Miguel Jorge},
journal= {arXiv preprint arXiv:1210.2981},
year = {2012}
}