# 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