Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/26861
Title: The generalized identification of truly interfacial molecules (ITIM) algorithm for nonplanar interfaces
Authors: Sega, M.
Kantorovich, S. S.
Jedlovszky, P.
Jorge, M.
Issue Date: 2013
Citation: The generalized identification of truly interfacial molecules (ITIM) algorithm for nonplanar interfaces / M. Sega, S. S. Kantorovich, P. Jedlovszky [et al.] // Journal of Chemical Physics. — 2013. — Vol. 138. — № 4.
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. © 2013 American Institute of Physics.
Keywords: AQUEOUS ENVIRONMENT
ARBITRARY GEOMETRY
CHOLIC ACIDS
EXCLUDED VOLUME
EXTENDED VERSIONS
INTERFACIAL MOLECULES
INTRINSIC DENSITY
INTRINSIC PROFILE
NON-PLANAR INTERFACES
ORIENTATIONAL ORDER PARAMETERS
PLANAR INTERFACE
MODEL STRUCTURES
MOLECULES
ALGORITHMS
CHOLIC ACID
DODECYLPHOSPHORYLCHOLINE
DRUG DERIVATIVE
PHOSPHORYLCHOLINE
WATER
ALGORITHM
ARTICLE
CHEMISTRY
MICELLE
MOLECULAR DYNAMICS
ALGORITHMS
CHOLIC ACID
MICELLES
MOLECULAR DYNAMICS SIMULATION
PHOSPHORYLCHOLINE
WATER
URI: http://hdl.handle.net/10995/26861
SCOPUS ID: 84873601436
WOS ID: WOS:000314725900011
PURE ID: 901207
ISSN: 0021-9606
DOI: 10.1063/1.4776196
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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