Molecular Dynamics Simulations of Poly(dimethylsiloxane) Properties
J. Fojtíkováa, L. Kalvoda a and P. Sedlák b
aCzech Technical University in Prague, Faculty of Nuclear Science and Physical Engineering, Břehová 7, 115 19 Prague 1, Czech Republic
bInstitute of Thermomechanics of the CAS, v. v. i., Dolejškova 1402/5, 182 00 Prague 8, Czech Republic
Full Text PDF
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.

DOI: 10.12693/APhysPolA.128.637
PACS numbers: 31.15.xv, 61.41.+e, 81.05.Lg