| Molecular Dynamics Studies of Collapse Stages in the chain folding process of Polyethylene |
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| 作者姓名： | Qi LIAO Xi Gao JIN |
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| 作者单位： | Institute of Chemistry，Academia Sinica，Beijing 100080 |
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| 摘 要： | Althoughtheequilibriumpropertiesofthepolymerhavebeenextensivelystudied,kineticphenomenasuchasthecondensingprocessandcollapsetransitionstillhavemanyunclearaspects,andmucheffortwastakentomakeathoroughinvestigationandstudy.Moleculardynamic(MD)simulationsofthefoldingandcollapseprocessforapolyethylenechainwasrecentlycarriedoutbymanyauthors1'2'3.Itwasreportedthatatwo-stagecollapseprocesswasseenwithouttorsionpotential',andthreestageswerefoundbysimplificationofthecomputationalmodel5.ButthecollaPsesta…
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Molecular Dynamics Studies of Collapse Stages in the chain folding process of Polyethylene |
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| Qi LIAO, Xi Gao JIN.Molecular Dynamics Studies of Collapse Stages in the chain folding process of Polyethylene[J].Chinese Chemical Letters,1998(8). |
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| Authors: | Qi LIAO Xi Gao JIN |
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| Abstract: | Molecular dynandcs simulations of model polyethylene chains with various lengths up to 4000 CH2 units were performed. Our results verified that the modification of force fields to demonstrate the collapse stages in the folding process is not necessary. The transition between the stages of chain folding became sharp, and the clusters became stable as the chain became longer. |
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| Keywords: | molecular dynamics simulation polyethylene chain folding clusters local collapse |
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