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Название: The generalized identification of truly interfacial molecules (ITIM) algorithm for nonplanar interfaces
Авторы: Sega, M.
Kantorovich, S. S.
Jedlovszky, P.
Jorge, M.
Дата публикации: 2013
Библиографическое описание: 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.
Аннотация: 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.
Ключевые слова: 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
DOI: 10.1063/1.4776196
SCOPUS: http://www.scopus.com/inward/record.url?eid=2-s2.0-84873601436&partnerID=40&md5=b5a96fabe8fad18a88d3cb41fe4520ba
Располагается в коллекциях:Научные публикации, проиндексированные в SCOPUS и WoS

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