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Molecular dynamics (MD) simulation was used to study the swelling properties of poly(vinyl alcohol) (PVA) in ethanol solutions containing 15, 30 and 45 wt% water. The characteristics of the swollen PVA, intrinsic relation between the microstructure of the swollen PVA and the diffusion of water and ethanol in the PVA matrix were analyzed. It was found that the free volume of the swollen PVA reduced with reductions in the degree of crystallinity was accompanied by an increase in the mobility of PVA chains. Water located mostly in the hydrophilic region of the hydroxyl groups of PVA chains; and hydrogen bonding formed between water and PVA. It was also noted water clusters form in the swollen PVA, whose size increased with increasing degree of swelling, whereas ethanol molecules disperse almost individually in the PVA matrix. The diffusion Format for Print Page http://pcs.isiknowledge.com/uml/uml_view.cgi 第3页 共24页 2009-2-17 22:14 coefficients of water and ethanol in the swollen PVA are predicted to increase linearly with increasing swelling. (C) 2008 Elsevier Ltd. All rights reserved. Addresses: [Zhang, Qiu Gen; Liu, Qing Lin; Chen, Yu; Wu, Jian Yang; Zhu, Ai Mei] Xiamen Univ, Coll Chem & Chem Engn, Dept Chem & Biochem Engn, Natl Engn Lab Green Chem Prod Alcohols Ethers & E, Xiamen 361005, Peoples R China Reprint Address: Liu, QL, Xiamen Univ, Coll Chem & Chem Engn, Dept Chem & Biochem Engn, Natl Engn Lab Green Chem Prod Alcohols Ethers & E, Xiamen 361005, Peoples R China. E-mail Address: [email protected] Times Cited: 0 ISSN: 0009-2509 DOI: 10.1016/j.ces.2008.10.028 Subject Category: Engineering, Chemical ISI Document Delivery No.: 399MA Record 8 of 52 Author(s): Xu, QJ (Xu Qun-Jie); Li, CX (Li Chun-Xiang); Zhou, GD (Zhou Guo-Ding); Zhu, LJ (Zhu Lue-Jun); Lin, CJ (Lin Chang-Jian) Title: Copper Corrosion Inhibition and Adsorption Behavior of 3-Amino-1,2,4-triazole Source: ACTA PHYSICO-CHIMICA SINICA, 25 (1): 86-90 JAN 2009 Language: Chinese Abstract: Corrosion inhibition of copper in 3% NaCl Solution by 3-amino-1.2,4-triazole (ATA) was studied in relation to the concentration of the inhibitor using electrochemical (ac impedance and dc polarization) and surface enhanced Raman spectroscopy (SERS) techniques. The results indicated that ATA was a good corrosion inhibiter for copper in a 3% NaCl solution. The inhibition efficiency was 97.65% at an ATA concentration of 20 mg.L-1. Polarization curves showed that ATA behaved as a type of cathodical inhibitor in 3% NaCl solution. Adsorption of ATA followed Langmuir's adsorption isotherm and the adsorption mechanism was typical of chemisorption. SERS revealed that inhibition of copper corrosion was due to adsorption of ATA molecules on the surface of copper. SERS also confirmed that the adsorbed ATA molecules formed a complex with Cu+ which prevented the formation of copper chloride complexes, CuCl2Addresses: [Xu Qun-Jie; Li Chun-Xiang; Zhou Guo-Ding] Shanghai Univ Elect Power, Dept Environm Engn, Shanghai 200090, Peoples R China; [Xu Qun-Jie; Li Chun-Xiang; Zhu Lue-Jun] Shanghai Univ, Dept Chem Engn, Shanghai 200444, Peoples R China; [Lin Chang-Jian] Xiamen Univ, State Key Lab Solid Surface Phys Chem, Xiamen 361005, Fujian Province, Peoples R China Reprint Address: Xu, QJ, Shanghai Univ Elect Power, Dept Environm Engn, Shanghai 200090, Peoples R China. E-mail Address: [email protected] Times Cited: 0 ISSN: 1000-6818 Subject Category: Chemistry, Physical ISI Document Delivery No.: 397TN