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Modeling dislocations is an inherently multiscale problem as one needs to simultaneously describe the high stress fields near the dislocation cores, which depend on atomistic length scales, and a surface boundary value problem which depends…
Coarse-grained (CG) modeling has gained significant attention in recent years due to its wide applicability in enhancing the spatiotemporal scales of molecular simulations. While CG simulations, often performed with Hamiltonian mechanics,…
Continuum dislocation dynamics (CDD) has become the state-of-the-art theoretical approach for mesoscale dislocation plasticity of metals. Within this approach, there are multiple CDD theories that can all be derived from the principles of…
Within the mode-coupling theory for ideal glass-transitions, the mean-squared displacement and the correlation function for density fluctuations are evaluated for a colloidal liquid of particles interacting with a square-well potential for…
Dense granular systems subjected to an imposed shear stress undergo stick-slip dynamics with systematic patterns of dilation-compaction. During each stick phase, as the frictional strength builds up, the granular system dilates to…
Complex physical dynamics can often be modeled as a Markov jump process between mesoscopic configurations. When jumps between mesoscopic states are mediated by thermodynamic reservoirs, the time-irreversibility of the jump process is a…
We present a new approach to coarse-graining of variables describing dust flow in GR. It is based on assigning quasi-local shear, twist and expansion to 2-dimensional surfaces with the help of isometric embeddings into the 3-dimensional…
We present an extension to the iterative Boltzmann inversion method to generate coarse-grained models with three-body intramolecular potentials that can reproduce correlations in structural distribution functions. The coarse-grained…
Granular systems present surprisingly complicated dynamics. In particular, nonlinear interactions and energy dissipation play important roles in these dynamics. Usually, constant coefficients of restitution are introduced phenomenologically…
The effect of grain size on the flow stress of FCC polycrystals is analyzed by means of a multiscale strategy based on computational homogenization of the polycrystal aggregate. The mechanical behavior of each crystal is given by a…
We study the mechanisms of slip transfer at a grain boundary, in titanium, using Differential Aperture X-ray Laue Micro-diffraction (DAXM). This 3D characterization tool enables measurement of the full (9-component) Nye lattice curvature…
Conjugated organic molecules play a central role in a wide range of optoelectronic devices, including organic light-emitting diodes, organic field-effect transistors, and organic solar cells. A major bottleneck in the computational design…
To acquire the ability to numerically study the rheology of particulate two-phase flows that lack scale separation, we present a general method to average or coarse-grain the equations of motion of a mixture of a continuous fluid of…
Electrostatic interactions between macroions largely govern the equilibrium thermodynamic and dynamical properties of charge-stabilized colloidal suspensions and polyelectrolyte solutions. Predicting the properties of such complex,…
We propose a general coarse-graining method to derive a continuity equation that describes any dissipative system of repulsive particles interacting through short-ranged potentials. In our approach, the effect of particle-particle…
We present a novel thermodynamically guided, low-noise, time-scale bridging, and pertinently efficient strategy for the dynamic simulation of microscopic models for complex fluids. The systematic coarse-graining method is exemplified for…
Analyses of impact provide rich insights from the evolution of granular bodies to their structural properties of the surface and subsurface layers of celestial bodies. Although chemical cohesive bonding has been observed in asteroid…
We present a coarse-graining strategy for reducing the number of particle species in mixtures to achieve a simpler system with higher diffusion while preserving the total particle number and characteristic dynamic features. As a system of…
The presence of interfaces and grain boundaries significantly impacts the mechanical properties of materials, particularly when dealing with micro- or nano-scale samples. Distinct interactions between dislocations and grain boundaries can…
Developing effective descriptions of the microscopic dynamics of many physical phenomena can both dramatically enhance their computational exploration and lead to a more fundamental understanding of the underlying physics. Previously, an…