EU project CIG PCIG14-GA-2013-631233
How collective or macroscopic behaviour emerges from the laws of the microscopic constituents is of major importance in many areas of theoretical sciences (physics, physical chemistry, chemical engineering, materials and biological science). Under equilibrium conditions, statistical mechanics has not only solved this issue in principle, but has also led to the development of Monte-Carlo simulation methods that provide powerful tools to efficiently calculate quantities of interest numerically. The vast majority of systems we are dealing with, however, are not in thermodynamic equilibrium. The overall aim of the proposed work is to further develop a systematic and thermodynamically consistent method to derive macroscopic constitutive equations starting from the underlying microscopic dynamics. In this project, we want to put forward a promising new approach in this area that is systematic and thermodynamically consistent. The method will be illustrated for the case of polymeric and anisotropic fluids, where starting from molecular models we will consistently derive the corresponding macroscopic equations.
Investigators
Anoop Varghese, Univ. ReadingPatrick Ilg, Univ. Reading
Relevant Publications
- A. Varghese, P. Ilg
Time correlation functions in the Lebwohl-Lasher model of liquid crystals
Phys. Rev. E 96 (2017) 032705. - J. Kirk, P. Ilg
Chain Dynamics in Polymer Melts at Flat Surfaces
Macromolecules 50 (2017) 3703–3718. - I. Füreder, P. Ilg
Transient inhomogeneous flow patterns in supercooled liquids under shear
Soft Matter 13 (2017) 2192-2200. - M. K. Singh, P. Ilg, R. M. Espinosa-Marzal, N. D. Spencer, M. Kröger
Influence of chain stiffness, grafting density and normal load on the tribological and structural behavior of polymer brushes: a nonequilibrium-molecular-dynamics study
Polymers 8 (2016) 254. - M. K. Singh, P. Ilg, R. M. Espinosa-Marzal, M. Kröger, N. D. Spencer
Effect of Crosslinking on the Microtribological Behavior of Model Polymer Brushes
Tribology Letters 63 (2016) 17. - P. Ilg
Hydrodynamics with spin angular momentum from systematic coarse graining: a tutorial example.
Journal of Non-Equilibrium Thermodynamics 41 (2016) 89-98. - A. M. Luo, L. M. C. Sagis, H. C. Öttinger, C. De Michele, P. Ilg
Modelling the rheology of anisotropic particles adsorbed on a two-dimensional fluid interface
Soft Matter (2015) 11, 4383-4395. - A.M. Luo, S. Wenk, P. Ilg
Reply to Comment on 'Temperature-dependent orientational ordering on a spherical surface modeled with a lattice spin model'
Phys. Rev. E 91 (2015) 046502 - M. Singh, P. Ilg, R. Espinosa-Marzal, M. Kröger, N. Spencer
Polymer Brushes under Shear: Molecular Dynamics Simulations Compared with Experiments
Langmuir 31 (2015) 4798-4805 - A. M. Luo, S. Wenk, P. Ilg
Temperature-dependent orientational ordering on a spherical surface modeled with a lattice spin model
Phys. Rev. E 90 (2014) 022502 - A. M. Luo, L.M.C. Sagis, P. Ilg
The Landau free energy of hard ellipses obtained from microscopic simulations
J. Chem. Phys 140 (2014) 124901