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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
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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