The generalized identification of truly interfacial molecules (ITIM) algorithm for nonplanar interfaces

Marcello Sega, Sofia S Kantorovich, Pal Jedlovszky, Miguel Jorge

Research output: Contribution to journalArticle

39 Citations (Scopus)

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 ITIMand the circumsphere criterion used in the α-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 dodecylphosphocholine 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.
LanguageEnglish
Article number044110
Number of pages10
JournalJournal of Chemical Physics
Volume138
Issue number4
DOIs
Publication statusPublished - 28 Jan 2013

Fingerprint

Molecules
molecules
Soot
Cholic Acid
paradoxes
Micelles
soot
profiles
Model structures
micelles
Identification (control systems)
acids
Geometry
Water
probes
geometry
water
dodecylphosphocholine

Keywords

  • micelles
  • interfacial molecules
  • planar interfaces

Cite this

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The generalized identification of truly interfacial molecules (ITIM) algorithm for nonplanar interfaces. / Sega, Marcello; Kantorovich, Sofia S; Jedlovszky, Pal; Jorge, Miguel.

In: Journal of Chemical Physics, Vol. 138, No. 4, 044110, 28.01.2013.

Research output: Contribution to journalArticle

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