Chem. J. Chinese Universities ›› 2018, Vol. 39 ›› Issue (11): 2556.doi: 10.7503/cjcu20180331
• Polymer Chemistry • Previous Articles Next Articles
LIU Bei, GAO Pei, LI Shenshen, XIAO Yunqin, XIAO Jijun*()
Received:
2018-04-28
Online:
2018-11-10
Published:
2018-10-09
Contact:
XIAO Jijun
E-mail:xiao_jijun@njust.edu.cn
Supported by:
CLC Number:
TrendMD:
LIU Bei, GAO Pei, LI Shenshen, XIAO Yunqin, XIAO Jijun. Molecular Dynamics Investigation of Adhesion Between CL-20/TNT Co-crystal Surfaces and Adhesives of PLA, PCL, P(LA-co-CL)†[J]. Chem. J. Chinese Universities, 2018, 39(11): 2556.
Fig.2 Four side views of different surface models of CL-20/TNT co-crystalCL-20 in line mode and TNT in ball-stick mode. (A)(001); (B)(100); (C)(010)H; (D)(010)T.
Polymer | Density/(g·cm-3)(298 K) | Tg/℃ | |||
---|---|---|---|---|---|
Experiment | This work | Synthia[ | Experiment | This work | |
PLA | 1.24[ | 1.17±0.01 | 1.25 | 55—60[ | 59 |
PCL | 1.15[ | 1.11±0.01 | 1.10 | -60[ | -57 |
P(LA-co-CL) | | 1.12±0.01 | 1.16 | -15[ | -15 |
Table 1 Densities and glass transition temperatures of the polymers
Polymer | Density/(g·cm-3)(298 K) | Tg/℃ | |||
---|---|---|---|---|---|
Experiment | This work | Synthia[ | Experiment | This work | |
PLA | 1.24[ | 1.17±0.01 | 1.25 | 55—60[ | 59 |
PCL | 1.15[ | 1.11±0.01 | 1.10 | -60[ | -57 |
P(LA-co-CL) | | 1.12±0.01 | 1.16 | -15[ | -15 |
Crystal surface | Polymer | γ1 | γ2 | γ12 | W12 | S |
---|---|---|---|---|---|---|
(001) | PLA | 131 | 28±4 | -477±1 | 636 | 580 |
PCL | 131 | 49±2 | -56±4 | 236 | 138 | |
P(LA-co-CL) | 131 | 42±1 | -486±3 | 659 | 575 | |
(100) | PLA | 144 | 28±4 | -28±3 | 200 | 144 |
PCL | 144 | 49±2 | -8±5 | 201 | 103 | |
P(LA-co-CL) | 144 | 42±1 | 12±4 | 174 | 90 | |
(010)T | PLA | 140 | 28±4 | -65±4 | 233 | 177 |
PCL | 140 | 49±2 | -40±2 | 229 | 131 | |
P(LA-co-CL) | 140 | 42±1 | -53±4 | 235 | 151 | |
(010)H | PLA | 140 | 28±4 | -252±3 | 420 | 364 |
PCL | 140 | 49±2 | -49±3 | 238 | 140 | |
P(LA-co-CL) | 140 | 42±1 | -354±2 | 536 | 452 |
Table 2 Surface tension(γ), interfacial tension(γ12), work of adhesion(W12) and spreading coefficient(S) for the polymers(γ2) interfaced to the CL-20/TNT co-crystal(γ1)(10-3 J/m2)
Crystal surface | Polymer | γ1 | γ2 | γ12 | W12 | S |
---|---|---|---|---|---|---|
(001) | PLA | 131 | 28±4 | -477±1 | 636 | 580 |
PCL | 131 | 49±2 | -56±4 | 236 | 138 | |
P(LA-co-CL) | 131 | 42±1 | -486±3 | 659 | 575 | |
(100) | PLA | 144 | 28±4 | -28±3 | 200 | 144 |
PCL | 144 | 49±2 | -8±5 | 201 | 103 | |
P(LA-co-CL) | 144 | 42±1 | 12±4 | 174 | 90 | |
(010)T | PLA | 140 | 28±4 | -65±4 | 233 | 177 |
PCL | 140 | 49±2 | -40±2 | 229 | 131 | |
P(LA-co-CL) | 140 | 42±1 | -53±4 | 235 | 151 | |
(010)H | PLA | 140 | 28±4 | -252±3 | 420 | 364 |
PCL | 140 | 49±2 | -49±3 | 238 | 140 | |
P(LA-co-CL) | 140 | 42±1 | -354±2 | 536 | 452 |
Fig.5 Comparison of the work of adhesion(W12)(A) and the spreading coefficient(S)(B) for PLA, PCL and P(LA-co-CL) interfaced to the different CL-20/TNT co-crystal surfaces
Fig.7 Snapshots of the time evolution of a single PLA polymer chain at (001)(A), (010)H(B), (010)T(C) and (100)(D) surfaces of CL-20/TNT co-crystal interface at 0.2 intervalsFrom left to right: the chronological order is 0, 0.2, 0.4 ns.
Fig.8 PCFs for atom pairs of H and O atoms in PLA with O[H(P)—O, a] and H[O(P)—H, b] atoms in CL-20/TNT co-crystal at(001) surface at 380 K, respectively(A) g(r) converged to 1; (B) close-up g(r) of the region of interest.
Crystal surface | Polymer | Distance/nm | H(P)—O | O(P)—H |
---|---|---|---|---|
(001) | PLA | 0.20—0.31 | 1.87 | 3.04 |
PCL | 1.37 | 2.45 | ||
P(LA-co-CL) | 1.89 | 3.31 | ||
PLA | 0.31—0.50 | 5.57 | 5.84 | |
PCL | 5.03 | 4.97 | ||
P(LA-co-CL) | 5.68 | 5.92 | ||
(010)H | PLA | 0.20—0.31 | 2.14 | 0.75 |
PCL | 1.57 | 0.59 | ||
P(LA-co-CL) | 2.33 | 0.78 | ||
PLA | 0.31—0.50 | 6.18 | 4.59 | |
PCL | 5.73 | 4.27 | ||
P(LA-co-CL) | 6.45 | 5.03 | ||
(010)T | PLA | 0.20—0.31 | 1.73 | 0.68 |
PCL | 1.69 | 0.57 | ||
P(LA-co-CL) | 1.78 | 0.72 | ||
PLA | 0.31—0.50 | 4.45 | 3.46 | |
PCL | 4.33 | 3.27 | ||
P(LA-co-CL) | 4.48 | 3.57 | ||
(100) | PLA | 0.20—0.31 | 1.02 | 0.33 |
PCL | 1.03 | 0.29 | ||
P(LA-co-CL) | 1.07 | 0.32 | ||
PLA | 0.31—0.50 | 2.82 | 3.22 | |
PCL | 2.78 | 3.19 | ||
P(LA-co-CL) | 2.87 | 3.04 |
Table 3 Integral areas of PCF curves for different atom pairs in the interfaces between polymers and co-crystal surfaces
Crystal surface | Polymer | Distance/nm | H(P)—O | O(P)—H |
---|---|---|---|---|
(001) | PLA | 0.20—0.31 | 1.87 | 3.04 |
PCL | 1.37 | 2.45 | ||
P(LA-co-CL) | 1.89 | 3.31 | ||
PLA | 0.31—0.50 | 5.57 | 5.84 | |
PCL | 5.03 | 4.97 | ||
P(LA-co-CL) | 5.68 | 5.92 | ||
(010)H | PLA | 0.20—0.31 | 2.14 | 0.75 |
PCL | 1.57 | 0.59 | ||
P(LA-co-CL) | 2.33 | 0.78 | ||
PLA | 0.31—0.50 | 6.18 | 4.59 | |
PCL | 5.73 | 4.27 | ||
P(LA-co-CL) | 6.45 | 5.03 | ||
(010)T | PLA | 0.20—0.31 | 1.73 | 0.68 |
PCL | 1.69 | 0.57 | ||
P(LA-co-CL) | 1.78 | 0.72 | ||
PLA | 0.31—0.50 | 4.45 | 3.46 | |
PCL | 4.33 | 3.27 | ||
P(LA-co-CL) | 4.48 | 3.57 | ||
(100) | PLA | 0.20—0.31 | 1.02 | 0.33 |
PCL | 1.03 | 0.29 | ||
P(LA-co-CL) | 1.07 | 0.32 | ||
PLA | 0.31—0.50 | 2.82 | 3.22 | |
PCL | 2.78 | 3.19 | ||
P(LA-co-CL) | 2.87 | 3.04 |
[1] | Yan Q. L., Zeman S., Elbeih A., Thermochimica Acta, 2012, 537, 1—12 |
[2] | Xiao J. J., Zhu W. H., Zhu W., Xiao H. M., Molecular Dynamics of Energetic Materials, Science Press, Beijing, 2013 |
(肖继军, 朱卫华, 朱伟, 肖鹤鸣. 高能材料分子动力学, 北京: 科学出版社, 2013) | |
[3] | Bolton O., Matzger A. J., Angewandte Chemie International Edition, 2011, 50(38), 8960—8963 |
[4] | Yang Z. W., Huang H., Li H. Z., Zhou X. Q., Li J. S., Nie F. D., Chinese Journal of Energetic Materials, 2012, 20(2), 256—257 |
(杨宗伟, 黄辉, 李洪珍, 周小清, 李金山, 聂福德. 含能材料, 2012, 20(2), 256—257) | |
[5] | Wang J. Y., Li H. Q., An C. W., Guo W. J., Chinese Journal of Energetic Materials, 2015, 23(11), 1103—1106 |
(王晶禹, 李鹤群, 安崇伟, 郭文建. 含能材料, 2015, 23(11), 1103—1106) | |
[6] | Chen P. Y., Zhang L., Zhu S. G., Cheng G. B., Chinese Journal of Structural Chemistry, 2016, 35(2), 246—256 |
[7] | Guo D., An Q., Iii W. A. G., Zybin S. V., Huang F., Journal of Physical Chemistry, C, 2016, 118(51), 30202—30208 |
[8] | Liu Q., Xiao J. J., Zhang J., Zhao F., He Z. H., Xiao H. M., Chem. J. Chinese Universities, 2016, 37(3), 559—566 |
(刘强, 肖继军, 张将, 赵峰, 何正华, 肖鹤鸣. 高等学校化学学报, 2016, 37(3), 559—566) | |
[9] | Lai S. M., Hsieh Y. T., Journal of Macromolecular Science, Part B, 2016, 55(3), 211—228 |
[10] | Aldana D. S., Villa E. D., Hernandez M. D. D., Sanchez G. G., Cruz Q. R., Gallardo S. F., Castillo H. P., Casarrubias L. B., Polymers, 2014, 6(9), 2386—2403 |
[11] | Iwata T., Angewandte Chemie International Edition, 2015, 54(11), 3210—3215 |
[12] | Wu G. H., Liu S. Q., Jia H. S., Dai J. M., Journal of Wuhan University of Technology: Materials Science Edition, 2016, 31(1), 164—171 |
[13] | Way C., Dean K., Wu D. Y., Palombo E., Polymer Degradation & Stability, 2012, 97(3), 430—438 |
[14] | Hwang S. W., Shim J. K., Selke S., Soto-Valdez H., Rubino M., Auras R., Macromolecular Materials & Engineering, 2013, 298(6), 624—633 |
[15] | Ren H., Zhang Q., Chen X., Zhao W., Zhang J., Zhang H. P., Zeng R., Xu S., Polymer, 2007, 48(3), 887—893 |
[16] | Bolton O., Matzger A. J., Angewandte Chemie International Edition, 2011, 50(38), 8960—8963 |
[17] | Sun T., Xiao J. J., Liu Q., Zhao F., Xiao H. M, Journal of Materials Chemistry, A, 2014, 2(34), 13898—13904 |
[18] | Sun T., Xiao J. J., Ji G. F., Zhao F., Xiao H. M., 2016, 13(3), 677—693 |
[19] | Bunte S. W., Sun H, The Journal of Physical Chemistry, B, 2000, 104(11), 2477—2489 |
[20] | Andersen H. C., Journal of Chemical Physics, 1980, 72(4), 2384—2393 |
[21] | Berendsen H. J. C., Postma J. P. M., Gunsteren W. F. V., DiNola A. R. H. J., Haak J. R., Journal of Chemical Physics, 1984, 81(8), 3684—3690 |
[22] | Allen M. P., Tildesley D. J., Computer Simulation of Liquids, Oxford University Press, New York, 1989 |
[23] | Ewald P. P., Ann Phys(Leipzig), 1921, 64, 253—287 |
[24] | Han J., Gee R. H., Boyd R. H., Macromolecules, 1994, 27(26),7781—7784 |
[25] | Zhang J., Liang Y., Yan J. Z., Lou J. Z., Polymer, 2007, 48(16), 4900—4905 |
[26] | Fu Y. Z., Hu S. Q., Lan Y. H., Liu Y. Q., Acta Chimica Sinica, 2010, 68(8), 809—813 |
(付一政, 胡双启, 兰艳花, 刘亚青. 化学学报, 2010, 68(8), 809—813) | |
[27] | Bicerano J., Prediction of Polymer Properties, Chemical Rubber Company Press, Boca Raton, 2002 |
[28] | Nampoothiri K. M., Nair N. R., John R. P., Bioresource Technology, 2010, 101(22), 8493—8501 |
[29] | Wiria F. E., Leong K. F., Chua C. K., Liu Y., Acta Biomaterialia, 2007, 3(1), 1—12 |
[30] | Tsuji H., Sumida K., Journal of Applied Polymer Science, 2015, 79(9), 1582—1589 |
[31] | Grijpma D. W., Zondervan G. J., Pennings A. J., Polymer Bulletin, 1991, 25(3), 327—333 |
[32] | Shen Z., Zhao Z. G., Kang W. L., Colloid and Surface Chemistry, Chemistry Industry Press, Beijing, 2002 |
(沈钟, 赵振国, 康万利. 胶体与表面化学, 北京: 化学工业出版社, 2012) | |
[33] | Gee R. H., Maiti A., Bastea S., Fried L. E., Macromolecules, 2007, 40(9), 3422—3428 |
[34] | Kirkwood J. G., Buff F. P., Journal of Chemical Physics, 1949, 17(3), 338—343 |
[35] | Zhang Y. H., Feller S. E., Brooks B. R., Pastor R. W., Journal of Chemical Physics, 1995, 103(23), 10252—10266 |
[36] | Jha K. C., Zhu H., Dhinojwala A., Tsige M., Langmuir, 2014, 30(43),12775—12785 |
[37] | Bekele S., Tsige M., Langmuir the ACS Journal of Surfaces & Colloids, 2013, 29(43),13230—13237 |
[38] | Krzeminski C., Brulin Q., Cuny V., Lecat E., Lampin E., Cleri F., Journal of Applied Physics, 2007, 101(12),6336—6339 |
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