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We propose a highly coarse-grained simulation model for crystalline polymer solids with crystalline lamellar structures. The mechanical properties of a crystalline polymer solid are mainly determined by the crystalline lamellar structures.…
Currently, identification of crystallization pathways in polymers is being carried out using molecular simulation-based data on a preset cut-off point on a single order parameter (OP) to define nucleated or crystallized regions. Aside from…
A continuum field theory approach is presented for modeling elastic and plastic deformation, free surfaces and multiple crystal orientations in non-equilibrium processing phenomena. Many basic properties of the model are calculated…
This paper develops a general data-driven approach to stochastic elastoplastic modelling that leverages atomistic simulation data directly rather than by fitting parameters. The approach is developed in the context of metallic glasses,…
Recent experimental results suggest that the E. coli chromosome feels a self-attracting interaction of osmotic origin, and is condensed in foci by bridging interactions. Motivated by these findings, we explore a generic modeling framework…
In this paper, we discuss the dynamic modeling of fluid-filled straw-like elements consisting of serially interconnected elastic frusta with both axisymmetric and antisymmetric degrees of freedom, assuming planar motion. Under appropriate…
We consider a continuum model of active viscoelastic matter, whereby an active nematic liquid-crystal is coupled to a minimal model of polymer dynamics with a viscoelastic relaxation time $\tau_C$. To explore the resulting interplay between…
We reformulate the theory of polycrystalline plasticity, in externally driven, nonequilibrium situations, by writing equations of motion for the flow of energy and entropy associated with dislocations. Within this general framework, and…
Stochastic geometry provides a powerful framework for modelling complex random structures, with applications in physics, materials science, biology, and other fields. The three-dimensional microstructure of polycrystalline materials is…
We derive a continuum-level plasticity model for polycrystalline materials in the high energy density regime, based on a single dislocation density and single mobility mechanism, with an evolution model for the dislocation density. The…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
The microscopic model of semi-crystalline polymer in high-elastic state is proposed. The model is based on the assumption that, below the melting temperature, the semi-crystalline polymer comprises crystal nuclei connected by stretched…
This work extends the classical dumbbell (two-bead) model of polymer chains to a more detailed multi-bead representation, where each polymer chain consists of $N$ beads connected by $N-1$ springs. We develop a thermodynamically consistent…
We have developed a dynamic self-consistent field theory, without any adjustable parameters, for unentangled polymer blends under shear. Our model accounts for the interaction between polymers, and enables one to compute the evolution of…
We introduce a novel coarse-grained bead-spring model for flexible polymers to systematically examine the effects of an adjusted bonded potential on the formation and stability of structural macrostates in a thermal environment. The density…
As a model for a suspension of hard-sphere like colloidal particles where small nonadsorbing dissolved polymers create a depletion attraction, we introduce an effective colloid-colloid potential closely related to the Asakura-Oosawa model…
Plastic deformation in solids induced by external shear stress is of huge practical interest. Presence of local crystalline order in polycrystals, consisting of many grains, distinguishes its deformation pattern from that of amorphous…
We develop an energy-landscape based elasto-plastic model to understand the behaviour of amorphous solids under uniform and cyclic shear. Amorphous solids are modeled as being composed of mesoscopic sub-volumes, each of which may occupy…
We study swelling and structural properties of ionic microgel suspensions within a comprehensive coarse-grained model that combines the polymeric and colloidal natures of microgels as permeable, compressible, charged spheres governed by…
In this work we present a discrete model that captures the fundamental properties of additively manufactured solids in a minimal setting. The model is based on simplified kinematics and allows for the onset of incompatible deformations…