疏水高分子单链在疏水表面上吸附和扩散过程的ingentaconnect.pdf

鐗╃悊鍖栧瀛︽姤(Wuli Huaxue Xuebao) 374 Acta Phys. 鈦僀him. Sin. 2011, 27 (2), 374-378 February [Article] 鐤忔按楂樺垎瀛愬崟閾惧湪鐤忔按琛ㄩ潰涓婂惛闄勫拰鎵╂暎杩囩▼鐨勫垎瀛愬姩鍔涘妯℃嫙 鐗 涓?,* 鍛ㄥ鍚? 1 2 ( 鏋ｅ簞瀛﹂櫌鍖栧鍖栧伐绯? 灞变笢鏋ｅ簞277160; 涓浗绉戝闄㈤暱鏄ュ簲鐢ㄥ寲瀛︾爺绌舵墍, 闀挎槬130022) 鎽樿: 閲囩敤鍒嗗瓙鍔ㄥ姏瀛︽ā鎷熸柟娉曠爺绌朵笉鍚岃仛鍚堝害(N) 鐨勮仛涔欑儻(PE)鍗曢摼鍦⊿i(111)琛ㄩ潰涓婄殑鍚搁檮鍜屾墿鏁ｈ涓? 鍒嗗埆璁剧疆鐩稿浠嬬數甯告暟涓?鍜?8 妯℃嫙鏃犳憾鍓傚拰涓嶈壇婧跺墏鐜. PE 鍗曢摼鐨勫钩琛″惛闄勬瀯璞″潎鍛堢幇涓轰簩缁村惛闄勬瀯 璞? 浣嗗湪杩欎袱绉嶆埅鐒朵笉鍚岀殑鐜涓憟鐜颁笉鍚岀殑鏋勮薄鍜屽姩鍔涘鐗瑰緛, 璇存槑婧跺墏鐜瀵逛簬鐤忔按楂樺垎瀛愬崟閾惧湪鐤忔按琛 闈笂鐨勫惛闄勫拰鎵╂暎璧峰埌浜嗗緢澶х殑浣滅敤. 鍚搁檮鑳戒笌鑱氬悎搴﹀憟绾挎€у叧绯? 鍗曚綅閾鹃暱鐨勫钩鍧囧惛闄勮兘鏄?0.38 kJ 路 mol-1. 鍙﹀, 鎵╂暎绯绘暟(D)涓庤仛鍚堝害涔嬮棿鐨勬爣搴﹀叧绯绘槸D~N-3/2 . 鍏抽敭璇岤 鐤忔按楂樺垎瀛愬崟閾禁 鐤忔按琛ㄩ潰; 浜岀淮鍚搁檮鏋勮薄; 鏍囧害 涓浘鍒嗙被鍙耳 O641 Molecular Dynamics Simulation of the Adsorption and Diffusion of a Single Hydrophobic Polymer Chain on a Hydrophobic Surface MU Dan1,* ZHOU Yi-Han2 1 ( Department of Chemistry and Chemical Engineering, Zaozhuang University, Zaozhuang 277160, Shandong Province, P. R. China; 2 Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, P. R. China) Abstract: The adsorption and diffusion of polyethylene (PE) with different degrees of polymerization (N) on a silicon (111) surface were studied by molecular dynamics simulations. The relative dielectric constant was selected to be 1 and 78 to mimic a vacuum and a solution environment, respectively. The chains were all present as two-dimensional (2D) adsorption conformation on the surface but different conformations and dynam