Multiscale Modeling of Flowing Soft Matter and Polymer Systems
July 25, 2016 — July 29, 2016
- Paola Carbone (The University of Manchester, Manchester, Great Britain)
- Daniele Marchisio (Politecnico di Torino, Torino, Italy)
Soft materials such as polymer melts or solutions, colloidal suspensions, emulsions, foams and gels are materials lying at the interface between fluids and solids requiring, for their simulation, highly innovative computational methods. In a similar way, simulation of fluid flows in nanoscale geometries also needs to account for the molecular nature of the fluid while at the same time retrieving hydrodynamic properties.
This advanced school aims at covering the theory and practice of multiscale modeling of these materials (and the corresponding chemical processes involved) and is specifically addressed to graduate students in physics, chemistry and engineering (chemical, mechanical, environmental, computational) and to scientists and engineers already working in the field. Particular attention will be paid to full-atom and coarse-grained molecular dynamics, dissipative particle dynamics, hybrid molecular/continuum methods, and computational fluid dynamics. Some lectures will focus on molecular dynamics, which is currently used for the estimation of equilibrium (thermodynamic) and non-equilibrium (transport) properties of complex systems. These simulations can employ models with all the structural details of the chemical system (called full-atom) or with only few of them (known as coarse-grained models). Molecular Dynamics treats the atoms as classical objects following Newtonian dynamics, but relies on information obtained from quantum chemistry, which will be also covered in this advanced school. Force fields (employed in molecular dynamics) and many other important properties (such as partial/net atomic charges) are often derived from quantum chemistry calculations, which are also useful for the estimation of chemical reaction rates.
As the chemical complexity of the new materials increases it becomes necessary to develop rapid methods to parametrize reasonably accurate atomistic force fields. In selected applications, e.g. soft materials for electronics, the microstructure and dynamics of the material influences its electronic structure, i.e. one needs larger scale simulations to understand smaller scale properties.
With these modeling techniques, the size of the simulated systems is very limited; the simulation of larger systems requires the use of further coarse-graining, or hybrid methods, that link molecular to hydrodynamic models. Among the different techniques available at these larger time- and length-scales, dissipative particle dynamics, certain hybrid methods, and computational fluid dynamics will be covered. Some lectures will describe the extension of these methods to the simulation of multiphase systems and will discuss some of the numerical issues related to the solution of the governing equations with the finite volume method. Finally, some applications related to the simulation of polymer self- assembly in solution and polymer foam expansion and evolution will be described.
This course is part of the dissemination activities of a project funded by the European Commission under the grant agreement number 604271 (Project acronym: MoDeNa; call identifier: FP7-NMP-2013-SMALL-7). More information about the MoDeNa project can be found at the following link: