FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2013216076> ?p ?o ?g. }

• W2013216076 endingPage "5622" @default.
• W2013216076 startingPage "5612" @default.
• W2013216076 abstract "In the present work, a polyethylene chain with N = 200 CH2 units was simulated using replica exchange molecular dynamics (REMD). Simulations were performed in a broad temperature range and for intra-chain interactions varying from the fully interacting to the ideal spring chain. Our work demonstrates that REMD is a very efficient method to obtain equilibrium data. It is found that the coil-to-globule transition is dominated by the vdW energy, whereas the globule-to-folded chain transition is accompanied by transitional behavior in the torsion and vdW energies. Our data clearly show that for the chain length considered here, the chain folded crystal to globule transition is a continuous transition. Nevertheless, we can establish with good accuracy the equilibrium transition temperature for the chain folded crystal to globule transition. A set of orientational order parameters was used to investigate the order in the polymer chain. At the globule-to-folded chain transition an abrupt change in the value of the order parameter is observed, whereas there is no or almost no change in the value of the order parameter at the coil-to-globule transition temperature. The (apparent) order in the disordered globular and coiled states indicated by some studied order parameters is related to the definition of the order parameter and depends on the chain length of the polymer. Below the equilibrium melting temperature the (largest principal component of the) radius of gyration and the equilibrium lamellar thickness of the folded chain crystal decrease with increasing temperature, which gives support to the theory of Muthukumar but is opposite to the prediction of classical crystallization theories. The agreement between simulations and theory may hint to universal behavior of the relative equilibrium thickness versus the relative super cooling." @default.
• W2013216076 created "2016-06-24" @default.
• W2013216076 creator A5018182671 @default.
• W2013216076 creator A5030540342 @default.
• W2013216076 creator A5061817335 @default.
• W2013216076 creator A5082346937 @default.
• W2013216076 date "2010-10-01" @default.
• W2013216076 modified "2023-09-23" @default.
• W2013216076 title "A polyethylene chain investigated with replica exchange molecular dynamics simulation: Equilibrium lamellar thickness and melting point, ordering and free energy" @default.
• W2013216076 cites W1483411418 @default.
• W2013216076 cites W1774693366 @default.
• W2013216076 cites W1845612621 @default.
• W2013216076 cites W1970436026 @default.
• W2013216076 cites W1972857612 @default.
• W2013216076 cites W1973320566 @default.
• W2013216076 cites W1977256840 @default.
• W2013216076 cites W1977606665 @default.
• W2013216076 cites W1982431948 @default.
• W2013216076 cites W1985590265 @default.
• W2013216076 cites W1986219298 @default.
• W2013216076 cites W1987704699 @default.
• W2013216076 cites W1990497888 @default.
• W2013216076 cites W1992993553 @default.
• W2013216076 cites W1993320948 @default.
• W2013216076 cites W2000645278 @default.
• W2013216076 cites W2000880509 @default.
• W2013216076 cites W2004257647 @default.
• W2013216076 cites W2004388607 @default.
• W2013216076 cites W2004769363 @default.
• W2013216076 cites W2005002128 @default.
• W2013216076 cites W2013145865 @default.
• W2013216076 cites W2015395811 @default.
• W2013216076 cites W2015667791 @default.
• W2013216076 cites W2020397390 @default.
• W2013216076 cites W2021505389 @default.
• W2013216076 cites W2021864254 @default.
• W2013216076 cites W2024047992 @default.
• W2013216076 cites W2029409691 @default.
• W2013216076 cites W2030081405 @default.
• W2013216076 cites W2035252574 @default.
• W2013216076 cites W2038085217 @default.
• W2013216076 cites W2038202182 @default.
• W2013216076 cites W2040277820 @default.
• W2013216076 cites W2040809566 @default.
• W2013216076 cites W2040843158 @default.
• W2013216076 cites W2047116151 @default.
• W2013216076 cites W2049086033 @default.
• W2013216076 cites W2051572539 @default.
• W2013216076 cites W2051644553 @default.
• W2013216076 cites W2062246377 @default.
• W2013216076 cites W2065941496 @default.
• W2013216076 cites W2066495829 @default.
• W2013216076 cites W2067341368 @default.
• W2013216076 cites W2068074603 @default.
• W2013216076 cites W2069504790 @default.
• W2013216076 cites W2070154589 @default.
• W2013216076 cites W2073380587 @default.
• W2013216076 cites W2077146815 @default.
• W2013216076 cites W2077849724 @default.
• W2013216076 cites W2081304635 @default.
• W2013216076 cites W2082686312 @default.
• W2013216076 cites W2085822586 @default.
• W2013216076 cites W2094205095 @default.
• W2013216076 cites W2094336854 @default.
• W2013216076 cites W2106666744 @default.
• W2013216076 cites W2113870896 @default.
• W2013216076 cites W2116431346 @default.
• W2013216076 cites W2118289168 @default.
• W2013216076 cites W2127618662 @default.
• W2013216076 cites W2138774303 @default.
• W2013216076 cites W2140186768 @default.
• W2013216076 cites W2146895524 @default.
• W2013216076 cites W2147310256 @default.
• W2013216076 cites W2150453750 @default.
• W2013216076 cites W2155053189 @default.
• W2013216076 cites W2156471176 @default.
• W2013216076 cites W2159707426 @default.
• W2013216076 cites W2161198431 @default.
• W2013216076 cites W2168358974 @default.
• W2013216076 cites W3098919389 @default.
• W2013216076 cites W3100225272 @default.
• W2013216076 cites W3100565380 @default.
• W2013216076 cites W3102202609 @default.
• W2013216076 cites W4241862909 @default.
• W2013216076 doi "https://doi.org/10.1016/j.polymer.2010.09.019" @default.
• W2013216076 hasPublicationYear "2010" @default.
• W2013216076 type Work @default.
• W2013216076 sameAs 2013216076 @default.
• W2013216076 citedByCount "12" @default.
• W2013216076 countsByYear W20132160762012 @default.
• W2013216076 countsByYear W20132160762013 @default.
• W2013216076 countsByYear W20132160762015 @default.
• W2013216076 countsByYear W20132160762016 @default.
• W2013216076 countsByYear W20132160762018 @default.
• W2013216076 countsByYear W20132160762019 @default.
• W2013216076 countsByYear W20132160762022 @default.
• W2013216076 crossrefType "journal-article" @default.
• W2013216076 hasAuthorship W2013216076A5018182671 @default.

• next