| Multiscale Modeling and Simulation of the Viscoelasticity of Complex, Microstructured Fluids Guided from Nonequilibrium Thermodynamics Vlasios Mavrantzas1; Pavlos Stephanou2; 11. UNIVERSITY OF PATRAS, DEPARTMENT OF CHEMICAL ENGINEERING 2. ETH ZURICH, DEPARTMENT OF MECHANICAL AND PROCESS ENGINEERING, Zurich, Switzerland; 2CYPRUS UNIVERSITY OF TECHNOLOGY, Limassol, Cyprus; PAPER: 84/Physical/Regular (Oral) SCHEDULED: 14:25/Sat. 26 Oct. 2019/Aphrodite B (100/Gr. F) ABSTRACT: Soft microstructured materials is the class of materials where computer simulations have enjoyed the most rapid advances in the last two decades due to the development of several innovative molecular simulation techniques (such as multiple-time step Molecular Dynamics, chain connectivity altering Monte Carlo, and coarse-grained schemes), the introduction of advanced, very accurate force fields and the use of graphics processing units (GPUs) which has revolutionized the field.<br />In our presentation, we will highlight all these extraordinary developments, we will stress the importance specifically of atomistic simulations in substantially improving our understanding of the structure-property-processing relationship in materials with a highly complex internal microstructure [1], and we will show how molecular modelling can be used as a true design tool for new multifunctional materials by unravelling the fundamental physicochemical properties governing the performance of the final product in actual applications [2].<br />In particular, we will demonstrate how we can get help from nonequilibrium thermodynamics [3, 4] to design novel methodologies that can lead to the efficient computation of the viscoelastic properties of complex fluids or to the formulation of more accurate constitutive models describing their flow behavior as a function of their internal microstructure [5, 6]. References: [1] D.G. Tsalikis, P.V. Alatas, L.D. Peristeras, V.G. Mavrantzas, Scaling laws for the conformation and viscosity of ring polymers in the crossover region around Me from detailed molecular dynamics simulations, ACS Macro Lett. 2018, 7, 916-920.<br /> [2] F.D. Tsourtou, E.N. Skountzos, S.D. Peroukidis, V.G. Mavrantzas, Molecular simulation of the high temperature phase behaviour of a-unsubstituted sexithiophenea, Soft Matter 2018, 14, 8253- 8266.<br /> [3] A.N. Beris, B.J. Edwards, Thermodynamics of flowing systems with internal microstructure, Oxford University Press, New York (1994).<br />[4] H.C. Oettinger, Beyond equilibrium thermodynamics, Wiley-Interscience, Hoboken, New Jersey (2004).<br /> [5] C. Baig, V.G. Mavrantzas, H.C. Oettinger, On Maxwell's Relations of Thermodynamics for Polymeric Liquids away from Equilibrium, Macromolecules 2011, 44, 640-646.<br /> [6] Ch. Tsimouri, P.S. Stephanou, V.G. Mavrantzas, A constitutive rheological model for agglomerating blood derived from nonequilibrium thermodynamics, Physics of Fluids 2018, 30, 030710. |
