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采用密度泛函理论计算了缓蚀分子苯并三氮唑(BTA)和二巯基噻二唑(DMTD)的全局反应活性和局部反应活性. 采用分子动力学方法模拟了不同含量的BTA和DMTD对其热力学性质的影响. 同时通过腐蚀试验研究了缓蚀剂复配体系的缓蚀效果. 结果表明: 两种缓蚀分子的缓蚀效率关系为BTA小于DMTD, 活性主要集中于N和S原子上, 有多个活性位点, 因此, 缓蚀剂分子平卧式吸附在铜表面; 铜表面吸附单个缓蚀剂分子BTA和DMTD后, 室温下比热容基本相同, 但随缓蚀剂含量的增加, 比热容呈增大趋势. 这为铜箔轧制油缓蚀剂的选择提供理论指导. 通过腐蚀试验研究, 复配体系缓蚀具有很好的缓蚀效果, BTA和DMTD 的复配比例为1:1时最佳.The global and local activity of benzotrialole (BTA) and 2,5-Dimercapto-1,3,4-thiadiazole (DMTD) are calculated by density function theory. Thermodynamic properties of BTA and DMTD are simulated by molecular dynamics. The corrosion inhibition effect of mixed system inhibitor is studied through corrosion test. The results show that the inhibition efficiency of DMTD is larger than that of BTA. There are several active sites which focus on N and S atoms. So the inhibitors are absorbed on the surface of Cu in the parallel direction. The specific heat capacities of Cu absorbing inhibitor are the same as those without Cu adsorbing inhibitor at room temperature. The specific heat capacities increase with inhibitor increasing. They provide the reference for the selection of the inhibitor. The effect of mixed system inhibitor is better and the best mixed ratio is BTA: DMTD=1:1.
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Keywords:
- density function theory /
- molecular dynamics /
- reactivity /
- thermodynamic properties
[1] Lee C Y, Moon W C, Jung S B 2008 Mater. Sci. Engin. A 483-484 723
[2] Liang G Z 2011 Adv. Mater. Industry 7 22
[3] Mang T, Dresel W 2007 Lubricants and Lubrication. (2nd Ed.) (New York: John Wiley & Sons Inc.) p34
[4] Sun J L, Xiao T G, Kang Y L 2004 J. Univ. Sci. Technol. 11 236
[5] Igrashi M, Imaizumi S, Kanamori H, Shibata J 2002 J. Japan Res. Institute Adv. Copper-Base Mater. Technol. 41 63
[6] Liao X M, Cao F H, Chen A N, Liu W J, Zhang J Q, Cao C N 2012 Trans. Nonferrous Met. Soc. China 22 1239
[7] Zhang Q B, Hua Y X 2011 Acta Phys.-Chim. Sin. 27 655 (in Chinese) [张启波, 华一新 2011 物理化学学报 27 655]
[8] Cao Q S, Yuan Y B, Xiao C Y, Lu R F, Kan E J, Deng K M 2012 Acta Phys. Sin. 61 106101 (in Chinese) [曹青松, 袁勇波, 肖传云, 陆瑞锋, 阚二军, 邓开明 2012 物理学报 61 106101]
[9] Chen X, Peng X, Deng K M, Xiao C Y, Hu F L, Tan W S 2009 Acta Phys. Sin. 58 5370 (in Chinese) [陈宣, 彭霞, 邓开明, 肖传云, 胡凤兰, 谭伟石 2009 物理学报 58 5370]
[10] Delley B 2000 J. Chem. Phys. 113 7756
[11] Ju Y Y, Zhang Q M, Gong Z Z, Ji G F 2013 Chin. Phys. B 22 083101
[12] Li H H, Li Y D, Wang C K 2002 Acta Phys. Sin. 51 1239 (in Chinese) [李红海, 李英德, 王传奎 2002 物理学报 51 1239]
[13] Chermette H 1999 J. Comput. Chem. Rev. 20 129
[14] Yang W, Mortier W J 1985 National Academy of Sciences 82 6723
[15] Bercegeay C, Bernard S 2005 Phys. Rev. B 72 214101
[16] Liu Y B, Li X S, Feng Y L, Cui Y L, Han X 2007 Physica B 394 14
[17] Wu D 2013 M. S. Dissertation (Beijing: University of Science and Technology Beijing) (in Chinese) [武迪 2013 硕士学位论文(北京: 北京科技大学)]
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[1] Lee C Y, Moon W C, Jung S B 2008 Mater. Sci. Engin. A 483-484 723
[2] Liang G Z 2011 Adv. Mater. Industry 7 22
[3] Mang T, Dresel W 2007 Lubricants and Lubrication. (2nd Ed.) (New York: John Wiley & Sons Inc.) p34
[4] Sun J L, Xiao T G, Kang Y L 2004 J. Univ. Sci. Technol. 11 236
[5] Igrashi M, Imaizumi S, Kanamori H, Shibata J 2002 J. Japan Res. Institute Adv. Copper-Base Mater. Technol. 41 63
[6] Liao X M, Cao F H, Chen A N, Liu W J, Zhang J Q, Cao C N 2012 Trans. Nonferrous Met. Soc. China 22 1239
[7] Zhang Q B, Hua Y X 2011 Acta Phys.-Chim. Sin. 27 655 (in Chinese) [张启波, 华一新 2011 物理化学学报 27 655]
[8] Cao Q S, Yuan Y B, Xiao C Y, Lu R F, Kan E J, Deng K M 2012 Acta Phys. Sin. 61 106101 (in Chinese) [曹青松, 袁勇波, 肖传云, 陆瑞锋, 阚二军, 邓开明 2012 物理学报 61 106101]
[9] Chen X, Peng X, Deng K M, Xiao C Y, Hu F L, Tan W S 2009 Acta Phys. Sin. 58 5370 (in Chinese) [陈宣, 彭霞, 邓开明, 肖传云, 胡凤兰, 谭伟石 2009 物理学报 58 5370]
[10] Delley B 2000 J. Chem. Phys. 113 7756
[11] Ju Y Y, Zhang Q M, Gong Z Z, Ji G F 2013 Chin. Phys. B 22 083101
[12] Li H H, Li Y D, Wang C K 2002 Acta Phys. Sin. 51 1239 (in Chinese) [李红海, 李英德, 王传奎 2002 物理学报 51 1239]
[13] Chermette H 1999 J. Comput. Chem. Rev. 20 129
[14] Yang W, Mortier W J 1985 National Academy of Sciences 82 6723
[15] Bercegeay C, Bernard S 2005 Phys. Rev. B 72 214101
[16] Liu Y B, Li X S, Feng Y L, Cui Y L, Han X 2007 Physica B 394 14
[17] Wu D 2013 M. S. Dissertation (Beijing: University of Science and Technology Beijing) (in Chinese) [武迪 2013 硕士学位论文(北京: 北京科技大学)]
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