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Atomistic molecular dynamics simulation study on thermomechanical properties of poly(1,3,5-trimethyl-1,3,5-trivinyl cyclotrisiloxane) dielectric insulator for soft electronics

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Abstract

While poly(1,3,5-trimethyl-1,3,5-trivinyl cyclotrisiloxane, pV3D3) is a promising dielectric material, synthesized from an iCVD process, the physical properties of pV3D3 film have yet to be studied in detail. In this study, the thermoelastic properties of pV3D3 are investigated by molecular dynamics simulations. An amorphous molecular unit cell of pV3D3 is modeled with periodic boundary conditions. The PCFF force field is applied to describe all the inter- and intramolecular interactions. Through classical ensemble simulations, the mechanical properties including the stress-strain curves in tension and compression are determined. The glass transition temperature and the coefficient of thermal expansion are determined from the simulation of cooling-down from an elevated temperature. The simulation results show that the pV3D3 is in an almost rubbery state near room temperature. Moreover, a clear hydrostatic pressure effect is observed in the compressive loading condition of pV3D3 and its elastic modulus is within the range of typical thermoplastic.

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Authors and Affiliations

  1. School of Energy Systems Engineering, Chung-Ang University, Seoul, 06974, Korea

    Seunghwa Yang

  2. School of Energy Engineering, Chung-Ang University, Seoul, 06974, Korea

    Sujin Yoon & Sunyong Kwon

Authors
  1. Seunghwa Yang
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  2. Sujin Yoon
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  3. Sunyong Kwon
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Correspondence to Seunghwa Yang.

Additional information

Recommended by Associate Editor Heung Soo Kim

Sunyong Kwon received bachelor degree of engineering and chemistry at Chung-Ang University, Korea in 2017. She is currently a master degree student of the graduate school of engineering at Chung-Ang University. Her research interests are molecular modeling of multifunctional nanocomposites for long time durability.

Seunghwa Yang is an Assistant Professor at Chung-Ang University, Seoul, Korea, since 2015. He received doctoral degree of mechanical engineering at Seoul National University in 2011. His major research fields are atomistic modeling of soft materials, sequential multiscale modeling of multifunctional composites, nanocarbon defect engineering, and micromechanics.

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Yang, S., Yoon, S. & Kwon, S. Atomistic molecular dynamics simulation study on thermomechanical properties of poly(1,3,5-trimethyl-1,3,5-trivinyl cyclotrisiloxane) dielectric insulator for soft electronics. J Mech Sci Technol 32, 2183–2189 (2018). https://doi.org/10.1007/s12206-018-0427-y

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  • DOI: https://doi.org/10.1007/s12206-018-0427-y

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