title: The generalized identification of truly interfacial molecules (ITIM) algorithm for nonplanar interfaces.
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 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.
authors: Tor Vergata University of Rome, via della Ricerca scientifica 1, I-00133 Rome, Italy. sega@roma2.infn.it
authors: Marcello
authors: M
authors: Sega
authors: Sofia S
authors: SS
authors: Kantorovich
authors: Pál
authors: P
authors: Jedlovszky
authors: Miguel
authors: M
authors: Jorge
mesh_terms: D000465:Algorithms; D019826:Cholic Acid / Q000737:chemistry*; D008823:Micelles; D056004:Molecular Dynamics Simulation; D010767:Phosphorylcholine / Q000031:analogs & derivatives* / Q000737:chemistry; D014867:Water / Q000737:chemistry*
chemical_list: D008823:Micelles; D014867:Water; D010767:Phosphorylcholine; C028810:dodecylphosphocholine; D019826:Cholic Acid