About: Conformations of homopolymer chains and their phase behavior in a simple supercritical solvent

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Using a simple molecular model and the configurational-bias Monte Carlo method combined with the parallel tempering technique, solvent driven changes in conformations of a homopolymer chain in a simple supercritical solvent are systematically investigated. The solvent is modelled as a square-well fluid, and two types of chain are considered: the flexible chain of tangentially touching (i) hard spheres (purely repulsive chain) and (ii) square-well spheres (purely attractive chain). The mean square end-to-end distance and radius of gyration are the main quantities computed and used to characterize the changes in conformations in dependence on the temperature and density of the solvent. It is found that the attractive chain exhibits both the upper and lower critical solution temperatures, whereas the repulsive chain exhibits only the upper critical solution temperature. (C) 2004 Elsevier B.V. All rights reserved. Using a simple molecular model and the configurational-bias Monte Carlo method combined with the parallel tempering technique, solvent driven changes in conformations of a homopolymer chain in a simple supercritical solvent are systematically investigated. The solvent is modelled as a square-well fluid, and two types of chain are considered: the flexible chain of tangentially touching (i) hard spheres (purely repulsive chain) and (ii) square-well spheres (purely attractive chain). The mean square end-to-end distance and radius of gyration are the main quantities computed and used to characterize the changes in conformations in dependence on the temperature and density of the solvent. It is found that the attractive chain exhibits both the upper and lower critical solution temperatures, whereas the repulsive chain exhibits only the upper critical solution temperature. (C) 2004 Elsevier B.V. All rights reserved. (en)
Title	Conformations of homopolymer chains and their phase behavior in a simple supercritical solvent Conformations of homopolymer chains and their phase behavior in a simple supercritical solvent (en)
skos:prefLabel	Conformations of homopolymer chains and their phase behavior in a simple supercritical solvent Conformations of homopolymer chains and their phase behavior in a simple supercritical solvent (en)
skos:notation	RIV/44555601:13440/04:00004829!RIV10-MSM-13440___
http://linked.open...avai/riv/aktivita	P S Z
http://linked.open...avai/riv/aktivity	P(GA203/02/0805), P(IAA4072309), S, Z(AV0Z4072921)
http://linked.open...iv/cisloPeriodika	222
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Nezbeda, Ivo Lísal, Martin
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Jana Evangelisty Purkyně v Ústí nad Labem / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	558598
http://linked.open...ai/riv/idVysledku	RIV/44555601:13440/04:00004829
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	attractive chains; conformations of polymer chain; critical solution temperatures; repulsive chains; supercritical square-well solvent (en)
http://linked.open.../riv/klicoveSlovo	attractive chains conformations of polymer chain critical solution temperatures repulsive chains supercritical square-well solvent
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[DEDF543F8BC6]
http://linked.open...i/riv/nazevZdroje	Fluid Phase Equilibria
http://linked.open...in/vavai/riv/obor	BL
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Molecular Modeling of Supercritical Carbon Dioxide-Surfactant-Solute Systems Prediction of Solubility for Large Molecules in Solvents by Parallelized Molecular Simulation Methods
http://linked.open...UplatneniVysledku	2004
http://linked.open...iv/tvurceVysledku	Lísal, Martin Nezbeda, Ivo
http://linked.open...ain/vavai/riv/wos	000223777100030
http://linked.open...n/vavai/riv/zamer	Theoretical fundamentals of chemical processes: equilibrium and dynamic behavior of multiphase reacting systems
issn	0378-3812
number of pages	8 (xsd:int)
http://localhost/t...ganizacniJednotka	13440

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