Molecular dynamics simulation on crystalline nucleation behaviour of a single chain touching a substrate surface II. Temperature dependence |
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| Affiliation: | 1. POLYMAT, University of the Basque Country UPV/EHU, Joxe Mari Korta Centre, Avda. Tolosa 72, 20018 Donostia-San Sebastián, Spain;2. Ikerbasque, Basque Foundation for Science, E-48011 Bilbao, Spain;3. CNRS/ UNIV PAU & PAYS ADOUR, INSTITUT DES SCIENCES ANALYTIQUES ET DE PHYSICO-CHIMIE POUR L''ENVIRONNEMENT ET LES MATERIAUX, UMR5254, 64000, PAU, France;4. CIC Energigune, Alava Technology Park, Albert Einstein 4801510, MIÑANO Álava, Spain;1. Stowers Institute for Medical Research, Kansas City, MO 64110, USA;2. Department of Molecular and Integrative Physiology, University of Kansas Medical Center, Kansas City, KS 66160, USA;1. Department of Genetics and Development, Hammer Health Sciences Center, Columbia University Irving Medical Center, New York, NY, USA;2. Department of Biological Sciences, Columbia University, New York, NY, USA;3. Taub Institute for Research on Alzheimer’s and the Aging Brain, New York, NY, USA;1. School of Chemical Engineering and Technology, State Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072, People’s Republic of China;2. Collaborative Innovation Center of Chemical Science and Chemical Engineering (Tianjin), Tianjin 300072, People’s Republic of China;1. Institute for Protein Research, Osaka University, Yamadaoka 3-2, Suita, Osaka 565-0871, Japan;2. Research School of Chemistry, Australian National University, Acton, ACT 2601, Australia |
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| Abstract: | Molecular dynamics simulation has been used in exploring the crystalline nucleation behaviour of a single chain touching a substrate surface at different temperatures. It shows that a polyethylene chain (980 CH2) changed its overall shape from an isotropic coil to an oriented one nearly normal to the substrate surface of amorphous carbons at 200, 300, 400 and 500 K. Most repeats of the chain were getting ordered in a zigzag package for the first three temperatures, but not for the one at 500 K. It was found that the ordering rate was bothered by the substrate surface. The rate of forming the ordered package at 300 K is larger than that at 200 K and at 400 K, indicating the whole process simulated is nucleation dependent in nature. |
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