Dynamic Monte Carlo Simulation on Polymerization of Encapsulant

Jin Chen; Jiong-Hua Xiang

doi:10.1007/s10118-019-2176-5

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Dynamic Monte Carlo Simulation on Polymerization of Encapsulant

ARTICLE | Updated：2021-02-18

- Dynamic Monte Carlo Simulation on Polymerization of Encapsulant
- Chinese Journal of Polymer Science Vol. 37, Issue 2, Pages: 157-163(2019)
- Affiliations：
  
  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
- Author bio：
  
  chenjin@xmu.edu.cn
- Funds：
- DOI：10.1007/s10118-019-2176-5
  CLC：
- Received：24 June 2018，
  
  Revised：2018-6-24，
  
  Accepted：18 July 2018，
  
  Online First：03 August 2018，
  
  Published：2019-02
- Accepted：
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Citation: Chen, J.; Xiang, J. H. Dynamic Monte Carlo simulation on polymerization of encapsulant. Chinese J. Polym. Sci. 2019, 37, 157–163

Jin Chen, Jiong-Hua Xiang. Dynamic Monte Carlo Simulation on Polymerization of Encapsulant[J]. Chinese Journal of Polymer Science, 2019, 37(2): 157-163.
Citation: Chen, J.; Xiang, J. H. Dynamic Monte Carlo simulation on polymerization of encapsulant. Chinese J. Polym. Sci. 2019, 37, 157–163 DOI： 10.1007/s10118-019-2176-5.

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.

摘要

Abstract

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.

关键词

Keywords

references

Patel, P . Solid-state lighting: The future looks bright . MRS Bull. , 2011 . 36 678 - 680 . DOI: 10.1557/mrs.2011.215 http://doi.org/10.1557/mrs.2011.215 .

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., Part A: Polym. Chem. , 2007 . 45 4773 - 4785 . DOI: 10.1002/(ISSN)1099-0518 http://doi.org/10.1002/(ISSN)1099-0518 .

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., Part A: Polym. Chem. , 2011 . 49 392 - 402 . DOI: 10.1002/pola.v49.2 http://doi.org/10.1002/pola.v49.2 .

Tao, P.; Li, Y.; Siegel, R. W.; Schadler, L. S . Transparent dispensible high-refractive index ZrO 2 /epoxy nanocomposites for LED encapsulation . J. Appl. Polym. Sci. , 2013 . 130 3785 - 3793 . DOI: 10.1002/app.39652 http://doi.org/10.1002/app.39652 .

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 http://doi.org/10.1016/j.jcrysgro.2004.04.071 .

Narendran, N.; Gu, Y . Life of LED-based white light sources . J. Disp. Technol. , 2005 . 1 167 - 171 . DOI: 10.1109/JDT.2005.852510 http://doi.org/10.1109/JDT.2005.852510 .

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 http://doi.org/10.1063/1.3554426 .

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 http://doi.org/10.1016/j.matchemphys.2012.03.070 .

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 http://doi.org/10.1002/(ISSN)1097-4628 .

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 http://doi.org/10.1016/S0022-3093(98)00789-3 .

Chung, P. T.; Yang, C. T.; Wang, S. H.; Chen, C. W.; Chiang, A. S. T.; Liu, C. Y . ZrO 2 /epoxy nanocomposite for LED encapsulation . Mater. Chem. Phys. , 2012 . 136 868 - 876 . DOI: 10.1016/j.matchemphys.2012.08.013 http://doi.org/10.1016/j.matchemphys.2012.08.013 .

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 http://doi.org/10.2109/jcersj.111.391 .

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 .

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 http://doi.org/10.1039/c2jm16907j .

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 http://doi.org/10.1021/am500315y .

Leach, A. R. in Molecular modelling: principles and applications . London, Longman, 2001 .

Landau, D. P.; Binder, K. in A guide to Monte Carlo simulations in statistical physics . Cambridge, Cambridge University, 2000 .

Newman, M. E. J.; Barkema, G. T. in Monte Carlo methods in statistical physics . Oxford, Clarendon Press, 2000 .

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 http://doi.org/10.1016/0021-9991(75)90060-1 .

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 http://doi.org/10.1016/0021-9991(76)90041-3 .

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 http://doi.org/10.1063/1.461138 .

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 http://doi.org/10.1021/ma00187a030 .

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 http://doi.org/10.1063/1.459901 .

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 . .

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 http://doi.org/10.1063/1.471041 .

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 http://doi.org/10.1063/1.471889 .

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 http://doi.org/10.1021/acs.jpcb.5b02204 .

Dasmahapatra, A. K. . 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 http://doi.org/10.1021/acs.jpcb.7b02597 .

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 http://doi.org/10.1063/1.475830 .

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 http://doi.org/10.1209/0295-5075/19/3/008 .

Binder, K.; Heermann, D. W. in Monte Carlo simulation in statistical physics: An introduction . 3 rd ed.; Springer-Verlag, Berlin, 1997 .

De Gennes, P. G. in Scaling concept in polymer physics . Cornell University Press, 1979 .

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