Original Article
  • Free Radical Polymerization Algorithm for a Thermoplastic Polymer Matrix : A Molecular Dynamics Study
  • Ji-Won Jung*, Chan-Wook Park*, Gun-Jin Yun*†

  • *Department of Mechanical & Aerospace Engineering, Seoul National University
    *†Department of Mechanical & Aerospace Engineering, Seoul National University, Corresponding author (E-mail: gunjin.yun@snu.ac.kr)

  • 무정형 열가소성 고분자의 자유 라디칼 중합 분자동역학 시뮬레이션 알고리즘
  • 정지원* · 박찬욱* · 윤군진*†

References
  • 1. Takeuchi, K., Matsuzaki, R., Okabe, T., and Oya, Y., “Process Design for Heat Fusion of Thermoplastic Composites Using Molecular Dynamics and a Response Surface Method,” Advanced Composite Materials, Vol. 25, No. sup1, 2016, pp. 33-49.
  •  
  • 2. Matsuo, T., Goto, T., and Takahashi, J., “Investigation About the Fracture Behavior and Strength in a Curved Section of CF/PP Composite by a Thin-curved Beam Specimen,” Advanced Composite Materials, Vol. 24, No. 3, 2015, pp. 249-268.
  •  
  • 3. Wu, C., and Xu, W., “Atomistic Molecular Modelling of Crosslinked Epoxy Resin,” Polymer, Vol. 47, No. 16, 2006, pp. 6004-6009.
  •  
  • 4. Varshney, V., Patnaik, S.S., Roy, A.K., and Farmer, B.L., “A Molecular Dynamics Study of Epoxy-Based Networks: Cross-Linking Procedure and Prediction of Molecular and Material Properties,” Macromolecules, Vol. 41, No. 18, 2008, pp. 6837-6842.
  •  
  • 5. Bandyopadhyay, A., Valavala, P.K., Clancy, T.C., Wise, K.E., and Odegard, G.M., “Molecular Modeling of Crosslinked Epoxy Polymers: The Effect of Crosslink Density on Thermomechanical Properties,” Polymer, Vol. 52, No. 11, 2011, pp. 2445-2452.
  •  
  • 6. Khare, K.S., and Khare, R., “Directed Diffusion Approach for Preparing Atomistic Models of Crosslinked Epoxy for Use in Molecular Simulations,” Macromolecular Theory and Simulations, Vol. 21, No. 5, 2012, pp. 322-327.
  •  
  • 7. Hadden, C.M., Jensen, B.D., Bandyopadhyay, A., Odegard, G.M., Koo, A., and Liang, R., “Molecular Modeling of EPON-862/graphite Composites: Interfacial Characteristics for Multiple Crosslink Densities,” Composites Science and Technology, Vol. 76, No. 2013, pp. 92-99.
  •  
  • 8. Park, C., and Yun, G.J., “Characterization of Interfacial Properties of Graphene-Reinforced Polymer Nanocomposites by Molecular Dynamics-Shear Deformation Model,” Journal of Applied Mechanics, Vol. 85, No. 9, 2018, pp. 091007.
  •  
  • 9. Yu, S., Yang, S., and Cho, M., “Multi-scale Modeling of Cross-linked Epoxy Nanocomposites,” Polymer, Vol. 50, No. 3, 2009, pp. 945-952.
  •  
  • 10. Park, C., Jung, J., and Yun, G., “Interfacial Characterization of Mineralized Carbon Nanotubes,” Composites Research, Vol. 31, No. 5, 2018, pp. 282-287.
  •  
  • 11. Doherty, D., Holmes, B., Leung, P., and Ross, R., “Polymerization Molecular Dynamics Simulations. I. Cross-linked Atomistic Models for Poly(methacrylate) Networks,” Computational and Theoretical Polymer Science, Vol. 8, No. 1-2, 1998, pp. 169-178.
  •  
  • 12. Jang, C., Lacy, T.E., Gwaltney, S.R., Toghiani, H., and Pittman, C.U., “Relative Reactivity Volume Criterion for Cross-Linking: Application to Vinyl Ester Resin Molecular Dynamics Simulations,” Macromolecules, Vol. 45, No. 11, 2012, pp. 4876-4885.
  •  
  • 13. Torres-Knoop, A., Kryven, I., Schamboeck, V., and Iedema, P.D., “Modeling the Free-radical Polymerization of Hexanediol Diacrylate (HDDA): A Molecular Dynamics and Graph Theory Approach,” Soft Matter, Vol. 14, No. 17, 2018, pp. 3404-3414.
  •  
  • 14. Jung, J., Park, C., and Yun, G.J., “Free Radical Polymerization Simulation and Molecular Entanglement Effect on Large Deformation Behavior,” European Polymer Journal, Vol. 114, No. 2019, pp. 223-233.
  •  
  • 15. Dassault Systèmes BIOVIA, Materials Studio, 2017 R2, San Diego: Dassault Systèmes, 2017.
  •  
  • 16. Young, R.J., and Lovell, P.A., Introduction to Polymers. CRC Press, 2011.
  •  
  • 17. Maerzke, K.A., Schultz, N.E., Ross, R.B., and Siepmann, J.I., “TraPPE-UA Force Field for Acrylates and Monte Carlo Simulations for Their Mixtures with Alkanes and Alcohols,” The Journal of Physical Chemistry B, Vol. 113, No. 18, 2009, pp. 6415-6425.
  •  
  • 18. Nouri, N., and Ziaei-Rad, S., “A Molecular Dynamics Investigation on Mechanical Properties of Cross-Linked Polymer Networks,” Macromolecules, Vol. 44, No. 13, 2011, pp. 5481-5489.
  •  
  • 19. Sun, H., Mumby, S.J., Maple, J.R., and Hagler, A.T., “An ab initio CFF93 All-atom Force Field for Polycarbonates,” Journal of the American Chemical Society, Vol. 116, No. 7, 1994, pp. 2978-2987.
  •  
  • 20. Plimpton, S., “Fast Parallel Algorithms for Short-range Molecular Dynamics,” Journal of Computational Physics, Vol. 117, No. 1, 1995, pp. 1-19.
  •  
  • 21. Lehrle, R.S. and Sarson, D.S., “Polymer Molecular Weight Distribution: Results from Matrix‐assisted Laser Desorption Ionization Compared with Those from Gel‐permeation Chromato- graphy,” Rapid Communications in Mass Spectrometry, Vol. 9, No. 1, 1995, pp. 91-92.
  •  
  • 22. Mohammadi, M., fazli, H., Karevan, M., and Davoodi, J., “The Glass Transition Temperature of PMMA: A Molecular Dynamics Study and Comparison of Various Determination Methods,” European Polymer Journal, Vol. 91, No. 2017, pp. 121-133.
  •  
  • 23. Beevers, R., and White, E., “Physical properties of vinyl polymers. Part 1.—Dependence of the Glass-transition Temperature of Polymethylmethacrylate on Molecular Weight,” Transactions of the Faraday Society, Vol. 56, No. 1960, pp. 744-752.
  •  
  • 24. Fox Jr, T.G., and Flory, P.J., “Second‐order Transition Temperatures and Related Properties of Polystyrene. I. Influence of Molecular Weight,” Journal of Applied Physics, Vol. 21, No. 6, 1950, pp. 581-591.
  •  
  • 25. Park, H., Choi, J., Kim, B., Yang, S., Shin, H., and Cho, M., “Toward the Constitutive Modeling of Epoxy Matrix: Temperature-accelerated Quasi-static Molecular Simulations Consistent with the Experimental Test,” Composites Part B, Vol. 142, No. 1, 2018, pp. 131-141.
  •  
  • 26. Martin, J.R., Johnson, J.F., and Cooper, A.R., “Mechanical Properties of Polymers: The Influence of Molecular Weight and Molecular Weight Distribution,” Journal of Macromolecular Science, Part C, Vol. 8, No. 1, 1972, pp. 57-199.
  •  

This Article

Correspondence to

  • Gun-Jin Yun
  • Department of Mechanical & Aerospace Engineering, Seoul National University

  • E-mail: gunjin.yun@snu.ac.kr