ISSN 2288-2103 (Print)
ISSN 2288-2111 (Online)
 
 
 
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Abstract

Composites Research. 2019 32(3): 163-169
ⓒ The Journal of the Korean Society for Composite Materials
    
 
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
 
 
무정형 열가소성 고분자의 자유 라디칼 중합 분자동역학 시뮬레이션 알고리즘
정지원, 박찬욱, 윤군진
Department of Mechanical & Aerospace Engineering, Seoul National University, Department of Mechanical & Aerospace Engineering, Seoul National University, Corresponding author
 

In this paper, we constructed a molecular dynamics (MD) polymer model of PMMA with 95% of conversion by using dynamic polymerization algorithm of a thermoplastic polymer based on free radical polymerization. In this algorithm, we introduced a united-atom level coarse-grained force field that combines the nonbonded terms from the TraPPE-UA force field and the bonded terms from the PCFF force field to alleviate the computation efforts. The molecular weight distribution and the average molecular weight of the polymer were calculated by investigating each chain generated from the free radical polymerization simulation. The molecular weight of the polymer was controlled by the number of initiator radicals presented in the initial state and molecular weight effect to the density, the glass transition temperature, and the mechanical properties were studied.
 
Key words : Free radical polymerization, Molecular dynamics, Thermoplastic polymer, Thermomechanical properties, Poly methylmethacrylate
중심단어 : 자유 라디칼 중합, 분자동역학, 열가소성 고분자, 열기계적 물성, PMMA
 
 
  
 
 
 

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