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http://elar.urfu.ru/handle/10995/26861
Полная запись метаданных
Поле DC | Значение | Язык |
---|---|---|
dc.contributor.author | Sega, M. | en |
dc.contributor.author | Kantorovich, S. S. | en |
dc.contributor.author | Jedlovszky, P. | en |
dc.contributor.author | Jorge, M. | en |
dc.date.accessioned | 2014-11-18T08:43:09Z | - |
dc.date.available | 2014-11-18T08:43:09Z | - |
dc.date.issued | 2013 | - |
dc.identifier.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. | en |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.other | 1 | good_DOI |
dc.identifier.other | adcb81f7-5c6e-4620-9ff9-ce71d22b9fc8 | pure_uuid |
dc.identifier.other | http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=84873601436 | m |
dc.identifier.uri | http://elar.urfu.ru/handle/10995/26861 | - |
dc.description.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. | en |
dc.format.mimetype | application/pdf | en |
dc.language.iso | en | en |
dc.relation | info:eu-repo/grantAgreement/EC/FP7/104234 | en |
dc.source | Journal of Chemical Physics | en |
dc.subject | AQUEOUS ENVIRONMENT | en |
dc.subject | ARBITRARY GEOMETRY | en |
dc.subject | CHOLIC ACIDS | en |
dc.subject | EXCLUDED VOLUME | en |
dc.subject | EXTENDED VERSIONS | en |
dc.subject | INTERFACIAL MOLECULES | en |
dc.subject | INTRINSIC DENSITY | en |
dc.subject | INTRINSIC PROFILE | en |
dc.subject | NON-PLANAR INTERFACES | en |
dc.subject | ORIENTATIONAL ORDER PARAMETERS | en |
dc.subject | PLANAR INTERFACE | en |
dc.subject | MODEL STRUCTURES | en |
dc.subject | MOLECULES | en |
dc.subject | ALGORITHMS | en |
dc.subject | CHOLIC ACID | en |
dc.subject | DODECYLPHOSPHORYLCHOLINE | en |
dc.subject | DRUG DERIVATIVE | en |
dc.subject | PHOSPHORYLCHOLINE | en |
dc.subject | WATER | en |
dc.subject | ALGORITHM | en |
dc.subject | ARTICLE | en |
dc.subject | CHEMISTRY | en |
dc.subject | MICELLE | en |
dc.subject | MOLECULAR DYNAMICS | en |
dc.subject | ALGORITHMS | en |
dc.subject | CHOLIC ACID | en |
dc.subject | MICELLES | en |
dc.subject | MOLECULAR DYNAMICS SIMULATION | en |
dc.subject | PHOSPHORYLCHOLINE | en |
dc.subject | WATER | en |
dc.title | The generalized identification of truly interfacial molecules (ITIM) algorithm for nonplanar interfaces | en |
dc.type | Article | en |
dc.type | info:eu-repo/semantics/publishedVersion | en |
dc.type | info:eu-repo/semantics/article | en |
dc.identifier.doi | 10.1063/1.4776196 | - |
dc.identifier.scopus | 84873601436 | - |
local.affiliation | Tor Vergata University of Rome, via della Ricerca scientifica 1, I-00133 Rome, Italy | en |
local.affiliation | Sapienza University of Rome, p.le A. Moro 4, I-00188 Rome, Italy | en |
local.affiliation | Ural Federal University, Lenin Ave. 51, 620083 Ekaterinburg, Russian Federation | en |
local.affiliation | Laboratory of Interfaces and Nanosize Systems, Institute of Chemistry, Eötvös Loránd University, Pázmány stny 1/a, H-1117 Budapest, Hungary | en |
local.affiliation | MTA-BME Research Group of Technical Analytical Chemistry, Szt. Gellért tér 4, H-1111 Budapest, Hungary | en |
local.affiliation | EKF Department of Chemistry, Leányka u. 6, H-3300 Eger, Hungary | en |
local.affiliation | LSRE - Laboratory of Separation and Reaction Engineering, Faculdade de Engenharia, Universidade Do Porto, Rua Dr. Roberto Frias, 4200-465 Porto, Portugal | en |
local.affiliation | Department of Chemical and Process Engineering, University of Strathclyde, 75 Montrose Street, Glasgow G11XJ, United Kingdom | en |
local.contributor.employee | Канторович Софья Сергеевна | ru |
local.issue | 4 | - |
local.volume | 138 | - |
dc.identifier.wos | 000314725900011 | - |
local.contributor.department | Институт естественных наук и математики | ru |
local.identifier.pure | 901207 | - |
local.identifier.eid | 2-s2.0-84873601436 | - |
local.fund.cordis | 104234 | - |
local.identifier.wos | WOS:000314725900011 | - |
Располагается в коллекциях: | Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC |
Файлы этого ресурса:
Файл | Описание | Размер | Формат | |
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scopus-2013-0098.pdf | 2,13 MB | Adobe PDF | Просмотреть/Открыть |
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