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|Title:||Understanding the rheological behavior of polymer nanocomposites: Non-equilibrium thermodynamics modeling coupled with detailed atomistic non-equilibrium molecular dynamics simulations||Authors:||Stephanou, Pavlos
Tsalikis, Dimitrios G.
Skountzos, Emmanuel N.
Mavrantzas, Vlasis G.
|Major Field of Science:||Engineering and Technology||Field Category:||Chemical Engineering||Keywords:||Non-equlibrium thermodynamics;Polymer nanocomposites;Atomistic simulations||Issue Date:||1-Jan-2018||Source:||11th Panhellenic Scientific Conference on Chemical Engineering, PSCCE 2017, Thessaloniki, Greece, 25 May 2017 through 27 May 2017||Volume:||5||Issue:||4||Journal:||Materials Today : Proceedings||Conference:||Panhellenic Scientific Conference on Chemical Engineering||Abstract:||We describe a methodology for parameterizing and validating a continuum model for the rheological behaviour of polymer nanocomposites derived on principles of nonequilibrium thermodynamics based on numerical data collected from large-scale, fully-atomistic equilibrium (MD) and nonequilibrium molecular dynamics (NEMD) simulations. As a model system, we have chosen nanocomposites of polyethylene glycol (PEG) filled with functionalized silica (SiO 2 ) nanospheres. The parameterized continuum model provides a very satisfactory description of the simulation data for the conformational properties of the studied PEO-SiO 2 nanocomposite melts for a wide range of shear rates and SiO 2 concentration, as well and as with the viscometric functions in steady shear. It also fits quite accurately measured NEMD data for their viscosity as a function of shear rate except from the very high shear rates, also observed in the case of pure PEO melts. Possible ways to remedy this disagreement are proposed.||Description:||Materials Today: Proceedings, Volume 5, Issue 4, 2018||URI:||https://hdl.handle.net/20.500.14279/15790||DOI:||10.1016/j.matpr.2018.09.079||Rights:||© 2018 Elsevier Ltd.||Type:||Conference Papers||Affiliation :||University of Cyprus
University of Patras
Particle Technology Laboratory
|Appears in Collections:||Δημοσιεύσεις σε συνέδρια /Conference papers or poster or presentation|
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