Multi-scale modeling in ionic gels and particulate suspensions

Abstract:  Most of today’s experimentally verifiable scientific research, not only requires us to resolve the physical features over several spatial and temporal scales but also demand suitabddle techniques to bridge the information over these scales. In this talk I will provide two examples in mathematical biology to describe these systems at two levels: the micro level and the macro (continuum) level. I will then detail suitable tools in statistical mechanics to link these different scales. 

The first problem arises in mathematical physiology: swelling-de-swelling mechanism of mucus, an ionic gel. Mucus is packaged inside cells at high concentration (volume fraction) and when released into the extracellular environment, it expands in volume by two orders of magnitude in a matter of seconds. This rapid expansion is due to the rapid exchange of calcium and sodium that changes the cross-linked structure of the mucus polymers, thereby causing it to swell. Modelling this problem involves a two-phase, polymer/solvent mixture theory (in the continuum level description), together with the chemistry of the polymer, its nearest neighbor interaction and its binding with the dissolved ionic species (in the micro-scale description). The problem is posed as a free-boundary problem, with the boundary conditions derived from a combination of variational principle and perturbation analysis. The equilibrium-states of the ionic gels are analyzed.

In the second example, we numerically study the adhesion-fragmentation dynamics of rigid, round particles clusters subject to a homogeneous shear flow. In the macro level we describe the dynamics of the number density of these cluster. The description in the micro-scale includes (a) binding/unbinding of the bonds attached on the particle surface, (b) bond torsion, (c) surface potential due to ionic medium, and (d) flow hydrodynamics due to shear flow.