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Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Colloidal particles dispersed in a liquid crystal lead to distortions of the director field. The distortions are responsible for long-range effective colloidal interactions whose asymptotic behaviour is well understood. The short distance…
Point defects such as interstitials, vacancies, and impurities in otherwise perfect crystals induce complex displacement fields that are of long-range nature. In the present paper we study numerically the response of a two-dimensional…
Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these…
Intercalation materials are promising candidates for reversible energy storage and are, for example, used as lithium-battery electrodes, hydrogen-storage compounds, and electrochromic materials. An important issue preventing the more…
Lithium-ion batteries rely on particulate porous electrodes to realize high performance, especially the fast-charging capability. To minimize the particle-wise reaction heterogeneities that may lead to local hot spots, deeper understandings…
We apply relativistic many-body methods to compute static differential polarizabilities for transitions inside the ground-state hyperfine manifolds of monovalent atoms and ions. Knowing this transition polarizability is required in a number…
Material properties controlled by evolving defect structures, such as mechanical response, often involve processes spanning many length and time scales which cannot be modeled using a single approach. We present a variety of new results…
Electrochemical ion insertion involves coupled ion-electron transfer reactions, transport of guest species, and redox of the host. The hosts are typically anisotropic solids with two-dimensional conduction planes, but can also be materials…
Charge profiles in liquid electrolytes are of crucial importance for applications, such as supercapacitors, fuel cells, batteries, or the self-assembly of particles in colloidal or biological settings. However, creating localised (screened)…
A multi-timescale hybrid model is proposed to study microscopically the degraded performance of electronic devices, covering three individual stages of radiation effects studies, including ultrafast displacement cascade, intermediate defect…
Coupled atomistic-continuum methods can describe large domains and model dynamic material behavior for a much lower computational cost than traditional atomistic techniques. However, these multiscale frameworks suffer from wave reflections…
As an anode material for lithium-ion batteries, amorphous silicon offers a significantly higher energy density than the graphite anodes currently used. Alloying reactions of lithium and silicon, however, induce large deformation and lead to…
Microscopic models of the interaction between grain boundaries (GBs) and both dislocations and cracks are of importance in understanding the role of microstructure in altering the mechanical properties of a material. A recently developed…
Two-dimensional (2D) electronic materials are of significant technological interest due to their exceptional properties and broad applicability in engineering. The transition from nanoscale physics, that dictates their stable…
In order to predict the long-term effects of irradiation on the material properties of tungsten, a continuum approach to simulating the interactions of dislocation loops, which arise from radiation damage, is proposed. Continuum models of…
The properties of a partially ionized plasma in a long cylindrical tube subject to a uniform axial electric field are investigated. The plasma is maintained by an external ionizing source balanced by bulk and surface recombinations.…
Most active colloid experiments are quasi-2D. Here a 3D density-matched solution of active particles propelled and aligned with an AC electric field uniquely facilitates measurement of short and long-range particle-wall interactions.…
We introduce a Monte-Carlo algorithm for the simulation of charged particles moving in the continuum. Electrostatic interactions are not instantaneous as in conventional approaches, but are mediated by a constrained, diffusing electric…
Crystalline materials exhibit long-range elastic fields due to the presence of defects, leading to significant domain size effects in atomistic simulations. A rigorous far-field expansion of these long-range fields identifies low-rank…