Citation: Jin Chen, Jiong-Hua Xiang. Dynamic Monte Carlo Simulation on Polymerization of Encapsulant[J]. Chinese Journal of Polymer Science, ;2019, 37(2): 157-163. doi: 10.1007/s10118-019-2176-5 shu

Dynamic Monte Carlo Simulation on Polymerization of Encapsulant

Jin Chen ^1,, ,
Jiong-Hua Xiang ²

a.
Department of Physics, Research Institute for Soft Matter and Biominetics, Xiamen University, Xiamen 361005, China
b.
Department of Chemical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China

Corresponding author: Jin Chen,
Received Date: 24 June 2018
Revised Date: 24 June 2018
Accepted Date: 18 July 2018
Available Online: 3 August 2018

Based on the preparative experiments of the light-emitting diode (LED) encapsulant, three types of monomer models with different functional groups are carried out to study the polymerization process by dynamic Monte Carlo (DMC) simulation and bond fluctuation model (BFM). We calculate the degree of polymerization, the radius of gyration and the frequency of void spheres to discuss the polymerization process, the molecular size and the spatial distribution at different volume fractions and proportions. Our results are in agreement with Grest’s decay rate and Flory’s scale law. Simulations show that the polymerization process depends on the appropriate volume fraction and proportion exceedingly, and the volume contraction in the polymerization process can also be observed in this study. These investigations could provide some insights into the understanding of the polymerization process of the encapsulant and help us to adjust the parameters in later experiments.
- Dynamic Monte Carlo (DMC) simulation,
- Bond fluctuation model (BFM),
- LED encapsulant
1. [1]
  Patel, P. ‘Solid-State Lighting: The future looks bright’ MRS Bull. 2011, 36, 678-680. doi: 10.1557/mrs.2011.215
2. [2]
  Tsami, A.; Yang, X.-H.; Galbrecht, F.; Farrell, T.; Li, H.; Adamczyk, S.; Heiderhoff, R.; Balk, L. J.; Neher, D.; Holder, E. ‘Random fluorene copolymers with on-chain quinoxaline acceptor units’ J. Polym. Sci. Pol. Chem. 2007, 45, 4773-4785. doi: 10.1002/(ISSN)1099-0518
3. [3]
  Kanelidis, I.; Ren, Y.; Lesnyak, V.; Gasse, J.-C.; Frahm, R.; Eychmüller, A.; Holder, E. ‘Arylamino-functionalized fluorene- and carbazole-based copolymers: Color-tuning their CdTe nanocrystal composites from red to white’ J. Polym. Sci. Pol. Chem. 2011, 49, 392-402. doi: 10.1002/pola.v49.2
4. [4]
  Tao, P.; Li, Y.; Siegel, R. W.; Schadler, L. S. ‘Transparent dispensible high-refractive index ZrO₂/epoxy nanocomposites for LED encapsulation’ J. Appl. Polym. Sci. 2013, 130, 3785-3793. doi: 10.1002/app.39652
5. [5]
  Narendran, N.; Gu, Y.; Freyssinier, J. P.; Yu, H.; Deng, L. ‘Solid-state lighting: Failure analysis of white LEDs’ J. Cryst. Growth 2004, 268, 449-456. doi: 10.1016/j.jcrysgro.2004.04.071
6. [6]
  Narendran, N.; Gu, Y. ‘Life of LED-based white light sources’ J. Disp. Technol. 2005, 1, 167-171. doi: 10.1109/JDT.2005.852510
7. [7]
  Chhajed, S.; Lee, W.; Cho, J.; Schubert, E. F.; Kim, J. K. ‘Strong light extraction enhancement in GaInN light-emitting diodes by using self-organized nanoscale patterning of p-type GaN’ Appl. Phys. Lett. 2011, 98, 071102. doi: 10.1063/1.3554426
8. [8]
  Hsu, C.-W.; Ma, C.-C. M.; Tan, C.-S.; Li, H.-T.; Huang, S.-C.; Lee, T.-M.; Tai, H. ‘Effect of thermal aging on the optical, dynamic mechanical, and morphological properties of phenylmethylsiloxane-modified epoxy for use as an LED encapsulant’ Mater. Chem. Phys. 2012, 134, 789-796. doi: 10.1016/j.matchemphys.2012.03.070
9. [9]
  Huang, W.; Zhang, Y.; Yu, Y.; Yuan, Y. ‘Studies on UV-stable silicone-epoxy resins’ J. Appl. Polym. Sci. 2007, 104, 3954-3959. doi: 10.1002/(ISSN)1097-4628
10. [10]
  Bourget, L.; Corriu, R. J. P.; Leclercq, D.; Mutin, P. H.; Vioux, A. ‘Non-hydrolytic sol-gel routes to silica’ J. Non-Cryst. Solids 1998, 242, 81-91. doi: 10.1016/S0022-3093(98)00789-3
11. [11]
  Chung, P. T.; Yang, C. T.; Wang, S. H.; Chen, C. W.; Chiang, A. S. T.; Liu, C.-Y. ‘ZrO₂/epoxy nanocomposite for LED encapsulation’ Mater. Chem. Phys. 2012, 136, 868-876. doi: 10.1016/j.matchemphys.2012.08.013
12. [12]
  Katayama, S.; Yamada, N.; Shibata, Y.; Noda, K. ‘Fabrication and properties of PDMDPS-based inorganic/organic hybrid sheets’ J. Ceram. Soc. Japan 2003, 111, 391. doi: 10.2109/jcersj.111.391
13. [13]
  Mosley, D. W.; Khanarian, G.; Conner, D. M.; Thorsen, D. L.; Zhang, T.; Wills, M. ‘High refractive index thermally stable phenoxyphenyl and phenylthiophenyl silicones for light-emitting diode applications’ J. Appl. Polym. Sci. 2014, 131, 39824.
14. [14]
  Kim, J.-S.; Yang, S. C.; Kwak, S.-Y.; Choi, Y.; Paik, K.-W.; Bae, B.-S. ‘High performance encapsulant for light-emitting diodes (LEDs) by a Sol-gel derived hydrogen siloxane hybrid’ J. Mater. Chem. 2012, 22, 7954-7960. doi: 10.1039/c2jm16907j
15. [15]
  Kim, Y. H.; Bae, J. Y.; Jin, H.; Bae, B.-S. ‘Sol-gel derived transparent zirconium-phenyl siloxane hybrid for robust high refractive index LED encapsulant’ ACS Appl. Mater. Interfaces 2014, 6, 3115-3121. doi: 10.1021/am500315y
16. [16]
  Leach, A. R. in Molecular modelling: principles and applications. London, Longman, 2001.
17. [17]
  Landau, D. P.; Binder, K. in A guide to Monte Carlo simulations in statistical physics. Cambridge, Cambridge University, 2000.
18. [18]
  Newman, M. E. J.; Barkema, G. T. in Monte Carlo methods in statistical physics. Oxford, Clarendon Press, 2000.
19. [19]
  Bortz, A. B.; Kalos, M. H.; Lebowitz, J. L. ‘A new algorithm for Monte Carlo simulation of Ising spin systems’ J. Comput. Phys. 1975, 17, 10-18. doi: 10.1016/0021-9991(75)90060-1
20. [20]
  Gillespie, D. T. ‘A general method for numerically simulating the stochastic time evolution of coupled chemical reactions’ J. Comput. Phys. 1976, 22, 403-434. doi: 10.1016/0021-9991(76)90041-3
21. [21]
  Fichthorn, K. A.; Weinberg, W. H. ‘Theoretical foundations of dynamical Monte Carlo simulations’ J. Chem. Phys. 1991, 95, 1090-1093. doi: 10.1063/1.461138
22. [22]
  Carmesin, I.; Kremer, K. ‘The bond fluctuation method: A new effective algorithm for the dynamics of polymers in all spatial dimensions’ Macromolecules 1988, 21, 2819-2823. doi: 10.1021/ma00187a030
23. [23]
  Deutsch, H. P.; Binder, K. ‘Interdiffusion and self‐diffusion in polymer mixtures: a Monte Carlo study’ J. Chem. Phys. 1991, 94, 2294-2304. doi: 10.1063/1.459901
24. [24]
  Paul, W.; Binder, K.; Heermann, D. W.; Kremer, K. ‘Crossover scaling in semidilute polymer solutions: A Monte Carlo test’ J. Phys. II 1991, 1, 37-60.
25. [25]
  Wittkop, M.; Kreitmeier, S.; Goritz, D. ‘The collapse transition of a single polymer chain in two and three dimensions: A Monte Carlo study’ J. Chem. Phys. 1996, 104, 3373-3385. doi: 10.1063/1.471041
26. [26]
  Wilding, N.B.; Muller, M.; Binder, K. ‘Chain length dependence of the polymer-solvent critical point parameters’ J. Chem. Phys. 1996, 105: 802-809. doi: 10.1063/1.471889
27. [27]
  Shu, R.F.; Zha, L. Y.; Eman, A. A.; Hu, W. B. ‘Fibril crystal growth in diblock copolymer solutions studied by dynamic Monte Carlo simulations’ J. Phys. Chem. B, 2015, 119 (18): 5926-5932. doi: 10.1021/acs.jpcb.5b02204
28. [28]
  Dasmahapatra, A. Kumar. ‘Effect of composition asymmetry on the phase separation and crystallization in double crystalline binary polymer blends: A dynamic Monte Carlo simulation study’ J. Phys. Chem. B, 2017, 121 (23): 5853-5866. doi: 10.1021/acs.jpcb.7b02597
29. [29]
  Chen, C.M.; Higgs, P.G. ‘Monte-Carlo simulations of polymer crystallization in dilute solution’ J. Chem. Phys. 1998, 108, 4305-4314. doi: 10.1063/1.475830
30. [30]
  Grest, G. S.; Kremer, K.; Duering, E. R. ‘Kinetics of end crosslinking in dense polymer melts’ Europhys. Lett. 1992, 19(3), 195. doi: 10.1209/0295-5075/19/3/008
31. [31]
  Binder, K.; Heermann, D. W. in Monte Carlo simulation in statistical physics: An introduction. 3^rd ed.; Springer-Verlag, Berlin, 1997.
32. [32]
  De Gennes, P. G. in Scaling concept in polymer physics. Cornell University Press, 1979.
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