Δημοσιεύσεις

Project Acronym: THIOSIM
Title: Large scale computer simulations for the exploration of the sequence of phase transitions and dynamics of poly- and oligo-thiophenes
Affiliation: university of patras
Pi: Vlasis Mavrantzas
Research Field: chemical sciences and materials

Understanding the rheological behavior of polymer nanocomposites: Non-equilibrium thermodynamics modeling coupled with detailed atomistic non-equilibrium molecular dynamics simulations
by Pavlos S. Stephanou, Dimitrios G. Tsalikis, Emmanuel N. Skountzos and Vlasis G. Mavrantzas
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 (SiO2) nanospheres. The parameterized continuum model provides a very satisfactory description of the simulation data for the conformational properties of the studied PEO-SiO2 nanocomposite melts for a wide range of shear rates and SiO2 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.
Reference:
Understanding the rheological behavior of polymer nanocomposites: Non-equilibrium thermodynamics modeling coupled with detailed atomistic non-equilibrium molecular dynamics simulations (Pavlos S. Stephanou, Dimitrios G. Tsalikis, Emmanuel N. Skountzos and Vlasis G. Mavrantzas), In Materials Today: Proceedings, volume 5, 2018.
Bibtex Entry:
@article{STEPHANOU201827589,
 title = {Understanding the rheological behavior of polymer nanocomposites: Non-equilibrium thermodynamics modeling coupled with detailed atomistic non-equilibrium molecular dynamics simulations},
 journal = {Materials Today: Proceedings},
 volume = {5},
 number = {14, Part 1},
 pages = {27589 - 27598},
 year = {2018},
 bibyear = {2018},
 note = {11th Panhellenic Scientific Conference on Chemical Engineering, 25-27 May 2017},
 issn = {2214-7853},
 doi = {https://doi.org/10.1016/j.matpr.2018.09.079},
 url = {http://www.sciencedirect.com/science/article/pii/S221478531832279X},
 author = {Pavlos S. Stephanou and Dimitrios G. Tsalikis and Emmanuel N. Skountzos and Vlasis G. Mavrantzas},
 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 (SiO2) nanospheres. The parameterized continuum model provides a very satisfactory description of the simulation data for the conformational properties of the studied PEO-SiO2 nanocomposite melts for a wide range of shear rates and SiO2 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.},
}