Molecular Dynamics Simulations of Poly(dimethylsiloxane) Properties

• Authors: J. Fojtíková , L. Kalvoda , P. Sedlák
• Languages of publication: EN

Abstracts

EN

Models of poly(dimethylsiloxane) (PDMS) oligomers differing in topology are defined and structure and mechanical properties of these analysed by three different theoretical approaches: the Bicerano graph method, atomistic molecular dynamics simulations and mesoscale dissipative particle dynamics. The calculations are performed within the simulation software environment Materials Studio (Accelrys Software Inc.). The obtained values of the Young and bulk modulus are juxtaposed to experimental data available for real PDMS materials and quality of the agreement discussed in relation to the theory level and simulation method applied.

Keywords

EN

31.15.xv; 61.41.+e; 81.05.Lg

Discipline

• 61.41.+e: Polymers, elastomers, and plastics(see also 81.05.Lg in materials science; for rheology of polymers, see section 83; for polymer reactions and polymerization, see 82.35.-x in physical chemistry and chemical physics)
• 81.05.Lg: Polymers and plastics; rubber; synthetic and natural fibers; organometallic and organic materials(for polymers and organic materials in electrochemistry, see 82.45.Wx)
• 31.15.xv: Molecular dynamics and other numerical methods(for simulation techniques for biomolecules, see 87.15.ak, ap)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2015
• Volume: 128
• Issue: 4
• Pages: 637-639

Dates

published

2015-10

Contributors

author

J. Fojtíková

• Czech Technical University in Prague, Faculty of Nuclear Science and Physical Engineering, Břehová 7, 115 19 Prague 1, Czech Republic

author

L. Kalvoda

• Czech Technical University in Prague, Faculty of Nuclear Science and Physical Engineering, Břehová 7, 115 19 Prague 1, Czech Republic

author

P. Sedlák

• Institute of Thermomechanics of the CAS, v. v. i., Dolejškova 1402/5, 182 00 Prague 8, Czech Republic

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Identifiers

DOI

10.12693/APhysPolA.128.637