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Molecular Dynamics Simulations of Poly(dimethylsiloxane) Properties

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Fojtíková J., Kalvoda L., Sedlák P.
Acta Physica Polonica A
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2015
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vol. 128
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issue 4
637-639
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.
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Photoinduced sp^3 Nanosize Domain with Frozen Shear Displacement in Graphite

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Nishioka K., Nasu K.
Acta Physica Polonica A
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2012
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vol. 121
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issue 2
350-354
EN
A novel sp^3-bonded nanosize domain, known as a diaphite which is an intermediate state between a graphite and a diamond, is generated by the irradiation of visible laser pulse onto a graphite crystal. The sp^3 structure is well stabilized by shear displacement between neighboring graphite layers. We theoretically study the interlayer sp^3 bond formation with frozen shear displacement in a graphite crystal, using a classical molecular dynamics and a semi-empirical Brenner potential. We show that a pulse excitation under the fluctuation of shearing motion of carbons in an initial state can generate interlayer sp^3 bonds which freeze the shear, though no frozen shear appears if there is no fluctuation initially. Moreover, we investigate a pulse excitation under the coherent shearing motion and consequently obtain that the sp^3-bonded domain with frozen shear is efficiently formed. We conclude that the initial shear is important for the photoinduced sp^3 nanosize domain formation.
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