Steered molecular dynamics simulation of elastic behavior of adsorbed single polyethylene chains |
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Authors: | Yu Wang Linxi Zhang |
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Institution: | 1. Department of Physics, Wenzhou University, Wenzhou 325027, People's Republic of China;2. Department of Physics, Wenzhou University, Wenzhou 325027, People's Republic of ChinaDepartment of Physics, Wenzhou University, Wenzhou 325027, People's Republic of China |
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Abstract: | We investigate the dynamics of the detachment of single polyethylene (PE) chains from a strongly adsorbing surface in vacuum using a united atom model. Various statistical properties, including the mean‐square end‐to‐end distance 〈R2〉, the mean‐square radii of gyration , , the shape factor , the torsion angle distribution, the average surface adsorption energy , the average total energy , and the average force , are analyzed. The relationship between the average force and the pulling velocity v shows two distinctive regions: a weakly dependence region at Å/ps and a strongly dependence region at Å/ps. Remarkably, the PE chain manifests force hysteresis under sequential stretching and releasing. These investigations may provide some insights into the elastic behavior of adsorbed polymer chains. © 2007 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 2322–2332, 2007 |
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Keywords: | adsorbed polyethylene chain conformation elasticity steered molecular dynamics |
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