Citation: En-bin Zhou, Li-quan Wang, Jia-ping Lin, Jun-li Zhu, Lei Du, Shi-feng Deng, Jia-bin Gu, Liang-shun Zhang. Design of Low-viscosity Silicon-containing Arylacetylene Resins by a Combination Screening Method[J]. Acta Polymerica Sinica, ;2019, 50(12): 1322-1330. doi: 10.11777/j.issn1000-3304.2019.19104 shu

Design of Low-viscosity Silicon-containing Arylacetylene Resins by a Combination Screening Method

Shanghai Key Laboratory of Advanced Polymeric Materials, School of Materials Science and Engineering, East China University of Science and Technology, Shanghai 200237

Corresponding author: Li-quan Wang, lq_wang@ecust.edu.cn Jia-ping Lin, jlin@ecust.edu.cn
Received Date: 17 May 2019
Revised Date: 2 June 2019

It is challenging to improve the processing performance of silicon-containing arylacetylene resins while ensuring their excellent thermal properties. In this work, we presented a combination screening method for designing low-viscosity silicon-containing arylacetylene resins. We first defined the dichlorosilane as the gene for combination in terms of the chemical synthesis routes. The genes are combined with alkynyl benzene to generate a series of candidate resins. Then the viscosity, density, and thermal decomposition temperature of the candidate resins were calculated by molecular connection index method. Two optimal resins (ESA-e and ESA-2e) with higher index were screened through defining an index––a ratio of thermal decomposition temperature to viscosity. To validate the screened results, molecular dynamics simulation was used to evaluate the properties of the two optimal resins. In addition, a comparision between the optimal resins and a tranditional resin (PSA-H) were made. It was found that the viscosity of the optimal resins is lower than that of PSA-H and that of ESA-2e is the lowest. However, the glass transition temperature of the optimal resins decreased. To improve both the thermal properties and processing performance of the resins, the optimal resins were blended with PSA-H. The viscosity, thermal properties, and mechanical properties of the blends were examined by MD simulation. The results suggested that both the thermal properties and processing performance of the resins can be balanced via blending. The work provided a rapid method for the design and development of new resins. Moreover, the combination screening method can be generalized to the design of other advanced polymers.
- Materials genome,
- Molecular dynamics,
- Molecular connection index,
- Silicon-containing arylacetylene resin,
- Blend modification
1. [1]
  Itoh M, Inoue K, Iwata K, Mitsuzuka M, Kakigano T. Macromolecules, 1997, 30(4): 694 − 701 doi: 10.1021/ma961081f
2. [2]
  Itoh M, Iwata K, Ishikawa J I, Sukawa H, Kimura H, Okita K. J Polym Sci, Part A: Polym Chem, 2001, 39(15): 2658 − 2669 doi: 10.1002/(ISSN)1099-0518
3. [3]
  Jiang Huan(姜欢), Deng Shifeng(邓诗峰), Ruan Xiangzheng(阮湘政). Polymer Materials Science & Engineering(高分子材料科学与工程), 2017, 33(11): 18 − 21
4. [4]
  Gao Jinmiao(高金淼), Qi Huimin(齐会民), Zhang Jian(张健), Huang Farong(黄发荣), Du Lei(杜磊). New Chemical Materials(化工新型材料), 2008, 36(12): 45 − 47 doi: 10.3969/j.issn.1006-3536.2008.12.015
5. [5]
  Gao Fei(高飞), Wang Fan(王帆), Zhang Lingling(张玲玲). Journal of Wuhan University of Technology(武汉理工大学学报), 2009, 31(21): 9 − 12 doi: 10.3963/j.issn.1671-4431.2009.21.003
6. [6]
  Du Fengke(杜峰可), Yuan Qiaolong(袁荞龙), Huang Farong(黄发荣). Acta Polymerica Sinica(高分子学报), 2018, (3): 410 − 418 doi: 10.11777/j.issn1000-3304.2017.17099
7. [7]
  Wang Shiheng(王世恒), Zhang Wen(张雯), Guo Chaoxia(郭朝霞). Acta Polymerica Sinica(高分子学报), 2017, 8(8): 1366 − 1373 doi: 10.11777/j.issn1000-3304.2017.16364
8. [8]
9. [9]
  Randic M, Razinger M. J Chem Inf Model, 1995, 35(1): 140 − 147 doi: 10.1021/ci00023a021
10. [10]
  Hall L H, Mohney B, Kier L B. J Chem Inf Model, 1991, 31(1): 76 − 82 doi: 10.1021/ci00001a012
11. [11]
  Kier L B, Hall L H, Frazer J W. J Math Chem, 1991, 7(1): 229 − 241 doi: 10.1007/BF01200825
12. [12]
  Mijović J, Zhang H. J Phys Chem B, 2004, 108(108): 2557 − 2563 doi: 10.1021/jp036181j
13. [13]
  Car R, Parrinello M. Phys Rev Lett, 1985, 55(22): 2471 doi: 10.1103/PhysRevLett.55.2471
14. [14]
  Ding L, Davidchack R L, Pan J. J Mech Behav Biomed Mater, 2012, 5(1): 224 − 230 doi: 10.1016/j.jmbbm.2011.09.002
15. [15]
  Komarov P V, Yu-Tsung C, Shih-Ming C, Khalatur P G, Reineker P. Macromolecules, 2007, 40(22): 8104 − 8113 doi: 10.1021/ma070702+
16. [16]
  Lees A W, Edwards S F. J Phys C: Solid State Phys, 1972, 5(15): 1921 − 1928 doi: 10.1088/0022-3719/5/15/006
17. [17]
  Xu P, Lin J, Zhang L. J Phys Chem C, 2017, 121(50): 28194 − 28203 doi: 10.1021/acs.jpcc.7b10455
18. [18]
  Andersen H C. J Chem Phys, 1980, 72(4): 2384 − 2393 doi: 10.1063/1.439486
19. [19]
  Tack J L, Ford D M. J Mol Graph Model, 2008, 26(8): 1269 − 1275 doi: 10.1016/j.jmgm.2007.12.001
20. [20]
  Yan T, Burnham C J, Pópolo M G D, Voth G A. J Phys Chem C, 2016, 108(32): 11877 − 11881
21. [21]
  Xu Z, Lin J, Wang L Tian X. Polym Chem, 2016, 7: 3783 − 3811 doi: 10.1039/C6PY00535G
22. [22]
  Zhang Q, Lin J, Wang L, Xu Z. Prog Polym Sci, 2017, 75: 1 − 30 doi: 10.1016/j.progpolymsci.2017.04.003
23. [23]
  Jiang T, Lin J, Wang L. Langmuir, 2013, 29: 12298 − 12306 doi: 10.1021/la403098p
24. [24]
  Zhu X, Wang L, Lin J. Macromolecules, 2011, 44: 8314 − 8323 doi: 10.1021/ma2014035
25. [25]
  Makov G, Payne M C. Phys Rev B, 1995, 51(7): 4014 − 4024 doi: 10.1103/PhysRevB.51.4014
26. [26]
  Makov G, Shah R, Payne M C. Phys Rev B, 1996, 53(23): 15513 − 11526 doi: 10.1103/PhysRevB.53.15513
27. [27]
  Leeuw S W D, Perram J W, Smith E R. Proc R Soc A-Math Phys Eng Sci, 1980, A(2): 27 − 56
28. [28]
  Verstraete F, Porras D, Cirac J I. Phys Rev Lett, 2004, 93(22): 227205 − 227215 doi: 10.1103/PhysRevLett.93.227205
29. [29]
  Sun H, Ren P, Fried J R. Comput Theor Polym Sci, 1998, 8(1-2): 229 − 246 doi: 10.1016/S1089-3156(98)00042-7
30. [30]
  Walker M W, Orin D E. J Dyn Syst Meas Control, 1982, 104(3): 205 − 211 doi: 10.1115/1.3139699
31. [31]
  Fanourgakis G S, Medina J S, Prosmiti R. J Phys Chem A, 2012, 116(10): 2564 − 2572 doi: 10.1021/jp211952y
32. [32]
  Hoover W G, Evans D J, Hickman R B. Phys Rev A, 1980, 22(4): 1690 − 1697 doi: 10.1103/PhysRevA.22.1690
33. [33]
  Theodorou D N, Suter U W. Macromolecules, 1985, 18(7): 1467 − 1478 doi: 10.1021/ma00149a018
34. [34]
  Theodorou D N, Suter U W. Macromolecules, 1986, 19(1): 139 − 154 doi: 10.1021/ma00155a022
35. [35]
  Zhang Lingling(张玲玲), Gao Fei(高飞), Zhou Wei(周围), Zhang Jian(张健), Huang Farong(黄发荣), Du Lei(杜磊). The Chinese Journal of Process Engineering(过程工程学报), 2009, 9(3): 574 − 579 doi: 10.3321/j.issn:1009-606X.2009.03.028
36. [36]
  Zhou Wei(周围), Zhang Jian(张健), Yi Guoguang(尹国光), Huang Farong(黄发荣). Petrochemical Technology(石油化工), 2007, 36(6): 618 − 622 doi: 10.3321/j.issn:1000-8144.2007.06.016
37. [37]
  Zhao Jicheng(赵继成). Chinese Journal of Nature(自然杂志), 2014, 36(2): 89 − 104
38. [38]
  Xiao Ruijuan(肖睿娟), Li Hong(李泓), Chen Liquan (陈立泉). Acta Physica Sinica(物理学报), 2018, 67(12): 128801 − 128801 doi: 10.7498/aps.67.128801
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