Research output: Contribution to journal › Article › peer-review
Molecular dynamic simulation of polymer and polymer-oxide nanoclusters. / Gotlib, I. Yu; Filyukov, D. V.; De Leeuw, S. W.
In: Polymer Science - Series A, Vol. 51, No. 5, 05.2009, p. 583-592.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Molecular dynamic simulation of polymer and polymer-oxide nanoclusters
AU - Gotlib, I. Yu
AU - Filyukov, D. V.
AU - De Leeuw, S. W.
N1 - Funding Information: 1This study was supported by grants for State Support of Leading Scientific Schools, NSh 5557.2006.3 and NSh 165.2008.3, and by the project Computer Aided Simulation of Ceramic or Metal–Polymer Nanocomposites supported by the NWO and the Russian Foundation for Basic Research. Copyright: Copyright 2009 Elsevier B.V., All rights reserved.
PY - 2009/5
Y1 - 2009/5
N2 - Small systems composed of 10 molecules of poly-p-xylylene or a TiO 2 cluster (rutile) surrounded by 10 molecules of poly-p-xylylene are modeled via the method of molecular dynamics. The thermodynamic characteristics, structure, and mobility of poly-p-xylylene chains in the model systems are studied in a wide temperature interval (195-995 K) and compared with the corresponding characteristics of a volume phase and an individual polymer chain. With increasing temperature, the mobility of monomer units increases; this process leads to disordering. At high temperatures, there is an evident tendency for loosening and further disintegration of an aggregate into individual chains, which adopt a Gaussian coil shape. These transitions are similar to the transitions of the folded individual molecule of poly-p-xylylene. Introduction of a TiO2 nanoparticle into poly-p-xylylene has a strong effect on the characteristics of the system with short polymer chains, where the adhesion of poly-p-xylylene molecules on the TiO2 surface is accompanied by disordering in the peripheral region.
AB - Small systems composed of 10 molecules of poly-p-xylylene or a TiO 2 cluster (rutile) surrounded by 10 molecules of poly-p-xylylene are modeled via the method of molecular dynamics. The thermodynamic characteristics, structure, and mobility of poly-p-xylylene chains in the model systems are studied in a wide temperature interval (195-995 K) and compared with the corresponding characteristics of a volume phase and an individual polymer chain. With increasing temperature, the mobility of monomer units increases; this process leads to disordering. At high temperatures, there is an evident tendency for loosening and further disintegration of an aggregate into individual chains, which adopt a Gaussian coil shape. These transitions are similar to the transitions of the folded individual molecule of poly-p-xylylene. Introduction of a TiO2 nanoparticle into poly-p-xylylene has a strong effect on the characteristics of the system with short polymer chains, where the adhesion of poly-p-xylylene molecules on the TiO2 surface is accompanied by disordering in the peripheral region.
UR - http://www.scopus.com/inward/record.url?scp=67649949716&partnerID=8YFLogxK
U2 - 10.1134/S0965545X09050149
DO - 10.1134/S0965545X09050149
M3 - Article
AN - SCOPUS:67649949716
VL - 51
SP - 583
EP - 592
JO - Polymer Science - Series A
JF - Polymer Science - Series A
SN - 0965-545X
IS - 5
ER -
ID: 69896406