Self-consistent-field study of compressible semiflexible melts adsorbed on a solid substrate and comparison with atomistic simulations

Daoulas, KCh; Theodorou, DN; Harmandaris, VA; Karayiannis, NCh; Mavrantzas, VG

dc.contributor.author	Daoulas, KCh	en
dc.contributor.author	Theodorou, DN	en
dc.contributor.author	Harmandaris, VA	en
dc.contributor.author	Karayiannis, NCh	en
dc.contributor.author	Mavrantzas, VG	en
dc.date.accessioned	2014-03-01T01:23:04Z
dc.date.available	2014-03-01T01:23:04Z
dc.date.issued	2005	en
dc.identifier.issn	0024-9297	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/16791
dc.subject	Atomistic Simulation	en
dc.subject	Self Consistent Field	en
dc.subject.classification	Polymer Science	en
dc.subject.other	Atomistic simulations	en
dc.subject.other	Chain lengths	en
dc.subject.other	Gaussian models	en
dc.subject.other	Self-consistent-field (SCF)	en
dc.subject.other	Adsorption	en
dc.subject.other	Compressibility	en
dc.subject.other	Computer simulation	en
dc.subject.other	Gaussian noise (electronic)	en
dc.subject.other	Mathematical models	en
dc.subject.other	Melting	en
dc.subject.other	Substrates	en
dc.subject.other	Polymers	en
dc.title	Self-consistent-field study of compressible semiflexible melts adsorbed on a solid substrate and comparison with atomistic simulations	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/ma050218b	en
heal.identifier.secondary	http://dx.doi.org/10.1021/ma050218b	en
heal.language	English	en
heal.publicationDate	2005	en
heal.abstract	The present work addresses the problem of a self-consistent-field (SCF) description of a specified polymer melt/solid substrate interfacial system. Key points of the employed method are the coarse-grained representation and the numerical treatment of the continuous-space SCF theory. Compared to other works on polymer adsorption, the main difference of the current approach is the description of the polymer coil connectivity through the wormlike chain model, which, after incorporating local stiffness, reproduces two characteristic lengths of the studied polymer: the mean-squared end-to-end distance and the contour length. As a test case, polyethylene melts adsorbed on a graphite substrate are considered; recent atomistic simulations of the same systems are used to evaluate the theoretical approach. For comparison and elucidation of some effects of chain stiffness on conformational properties of adsorbed molecules, an alternative (and more common) representation of chain connectivity through the Gaussian model, reproducing the mean-squared end-to-end distance, is also considered. Results refer to local and global chain conformational properties, with an emphasis on the latter. In particular, predictions for the shape of chains are obtained, while the conformations of adsorbed molecules are quantified in terms of tails, loops, and trains. For small chain lengths, both the Gaussian and the wormlike chain models deviate considerably from the simulation data. At intermediate chain lengths, however (such as C400), the predictive power of the wormlike model is very good for several conformational properties. On the contrary, predictions from the Gaussian model, especially for the case of loops, deviate considerably from simulations over a broader range of molecular lengths. © 2005 American Chemical Society.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Macromolecules	en
dc.identifier.doi	10.1021/ma050218b	en
dc.identifier.isi	ISI:000230978500052	en
dc.identifier.volume	38	en
dc.identifier.issue	16	en
dc.identifier.spage	7134	en
dc.identifier.epage	7149	en