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We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of…
We recently suggested that the Scissors Mode (a collective excitation in which one system rotates with respect another one conserving its shape) can occur in crystals with axially symmetric atoms as a precession of these atoms around the…
Inspired by active shape morphing in developing tissues and biomaterials, we investigate two generic mechanochemical models where the deformations of a thin elastic sheet are driven by, and in turn affect, the concentration gradients of a…
In engineering crystal plasticity inelastic mechanisms correspond to tensorial zero-energy valleys in the space of macroscopic strains. The flat nature of such valleys is in contradiction with the fact that plastic slips, mimicking…
Molecules with C_N or C_Nh symmetry can absorb quanta of optical angular momentum to generate twisted excitons with well-defined quasi-angular momenta of their own. Angular momentum is conserved in such interactions at the level of a…
Organic molecular crystals are ideally placed to become next-generation piezoelectric materials due to their diverse chemistries that can be used to engineer tailor-made solid-state assemblies. Using crystal engineering principles, and…
The precise encapsulation of deformable particles in multiphase flows involves complex transient Fluid-Structure Interactions (FSI) and topological interfacial changes. In the context of single-cell analysis, a numerical framework that…
This article delves into the micro-macro modeling of polymeric fluids, considering various microscopic potential energies, including the classical Hookean potential, as well as newly proposed modified Morse and Elastic-plastic potentials.…
The optoelectronic properties of macromolecular semiconductors depend fundamentally on their solid-state microstructure. For example, the molecular-weight distribution influences polymeric- semiconductor properties via diverse…
The reaction-diffusion models have been extensively applied to explain the mechanism of pattern formations in early embryogenesis based on geometrically confined microtissues consisting of human pluripotent stem cells. Recently, mechanical…
Inversion-symmetric crystals are optically isotropic and thus naively not expected to show dichroism effects in optical absorption and photoemission processes. Here, we find a strong linear dichroism effect (up to 42.4%) in the conduction…
We provide a numerical study of the macroscopic model of [3] derived from an agent-based model for a system of particles interacting through a dynamical network of links. Assuming that the network remodelling process is very fast, the…
The charge state of a molecule governs its physicochemical properties, such as conformation, reactivity and aromaticity, with implications for on-surface synthesis, catalysis, photo conversion and applications in molecular electronics. On…
The emergent photoactive materials through photochemistry make it possible to directly convert photon energy to mechanical work. There is much recent work in developing appropriate materials and a promising new system is semi-crystalline…
Quasicrystals are characterized by quasi-periodic arrangements of atoms. The description of their mechanics involves deformation and a (so called phason) vector field accounting at macroscopic scale of local phase changes, due to atomic…
Photomechanically active materials undergo reversible deformation on illumination, making them ideal for remote, tether-free actuation. Much of the work on these materials has focused on one-dimensional structures, such as strips. In this…
We present a two-dimensional (2D) photonic crystal system for interacting with cold cesium (Cs) atoms. The band structures of the 2D photonic crystals are predicted to produce unconventional atom-light interaction behaviors, including…
A micromorphic computational homogenization framework has recently been developed to deal with materials showing long-range correlated interactions, i.e. displaying patterning modes. Typical examples of such materials are elastomeric…
The kinetics and microstructure of solid-phase crystallization under continuous heating conditions and random distribution of nuclei are analyzed. An Arrhenius temperature dependence is assumed for both nucleation and growth rates. Under…
The activity of biological cells is primarily based on chemical reactions and typically modeled as a reaction-diffusion system. Cells are, however, highly crowded with macromolecules, including a variety of molecular machines such as…