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

Composites Research. 2018 31(6): 371-378
ⓒ The Journal of the Korean Society for Composite Materials
    
 
A Molecular Dynamics Simulation Study on the Thermoelastic Properties of Poly-lactic Acid Stereocomplex Nanocomposites
Yelim Ki, Man Young Lee, Seunghwa Yang
School of Energy Systems Engineering, Chung-Ang University, The 4th R&D Institute – 4, Agency for Defense Development
 
 
분자동역학 전산모사를 이용한 폴리유산 스테레오 콤플렉스 나노복합재의 가수분해에 따른 열탄성 물성 예측 연구
기예림, 이만영, 양승화
School of Energy Systems Engineering, Chung-Ang University, The 4th R&D Institute – 4, Agency for Defense Development
 

In this study, the thermoelastic properties of poly lactic acid (PLA) based nanocomposites are predicted by molecular dynamics (MD) simulation and a micromechanics model. The stereocomplex mixed with L-lactic acid (PLLA) and D-lactic acid (PDLA) is modeled as matrix phase and a single walled carbon nanotube is embedded as reinforcement. The glass transition temperature, elastic moduli and thermal expansion coefficients of pure matrix and nanocomposites unit cells are predicted though ensemble simulations according to the hydrolysis. In micromechanics model, the double inclusion (D-I) model with a perfect interface condition is adopted to predict the properties of nanocomposites at the same composition. It is found that the stereocomplex nanocomposites show prominent improvement in thermal stability and interfacial adsorption regardless of the hydrolysis. Moreover, it is confirmed from the comparison of MD simulation results with those from the D-I model that the interface between CNT and the stereocomplex matrix is slightly weak in nature.
 
Key words : Molecular dynamics simulation, Biodegradable nanocomposites, Poly-lactic acid, Stereocomplex, Double inclusion model, Thermoelastisity
중심단어 : 분자동역학, 생분해성 고분자, 폴리유산, 스테레오 콤플렉스, 이중입자 모델, 열탄성
 
 
  
 
 
 

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