Related papers: Atomistic-to-Continuum Multiscale Modeling with Lo…
We investigate the electrostatic interactions between two charged anisotropic conductors using a combination of asymptotic and numerical methods. For widely separated particles, we employ the method of reflections to analyze the…
The electrostatic interaction in ionic fluids is well-known to give rise to a characteristic phase behavior and structure. Sometimes its long range is proposed to single out the electrostatic potential over other interactions with shorter…
We consider a system of charged particles moving on the real line driven by electrostatic interactions. Since we consider charges of both signs, collisions might occur in finite time. Upon collision, some of the colliding particles are…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
We study the atomistic-to-continuum limit of a class of energy functionals for crystalline materials via Gamma-convergence. We consider energy densities that may depend on interactions between all points of the lattice and we give…
We present a coupled continuum formulation for the electrostatic, chemical, thermal, mechanical and fluid physics in battery materials. Our treatment is at the particle scale, at which the active particles held together by carbon-binders,…
The thermodynamics of the lattice model of intercalation of ions in crystals is considered in the mean field approximation. Pseudospin formalism is used for the description of interaction of electrons with ions and the possibility of…
An {\it atomistic} approach allowing an accurate and efficient treatment of depolarizing energy and field in {\it any} low-dimensional ferroelectric structure is developed. Application of this approach demonstrates the limits of the widely…
Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…
We study the melting behavior of charged colloidal crystals, using a simulation technique that combines a continuous mean-field Poisson-Boltzmann description for the microscopic electrolyte ions with a Brownian-dynamics simulation for the…
The properties of excited nuclear matter and the quest for a phase transition which is expected to exist in this system are the subject of intensive investigations. High energy nuclear collisions between finite nuclei which lead to matter…
The inclusion of long-range electrostatics in atomistic machine learning (ML) is receiving increasing attention for achieving quantum-mechanical accuracy in predicting a wide range of molecular and material properties. However, there is…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
We consider a phase field crystal modeling approach for binary mixtures of interacting active and passive particles. The approach allows to describe generic properties for such systems within a continuum model. We validate the approach by…
The previously applied independent atom model (IAM) for highly charged ion-molecule collisions which implemented the suppression of multiple ionization and capture on the basis of geometric overlaps of cross-sectional areas representing…
The most essential concept in concurrent multiscale methods involving atomistic-continuum coupling is how to define the relation between atomistic and continuum regions. A well-known coupling method that has been frequently employed in…
In this thesis, the electrostatic interaction between two chemically identical colloids, both carrying constant surface potential is studied in the limit of short inter-particle separation at the interface of two immiscible fluids. Using an…
We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional off-the-shell interatomic potentials as well as state of art…
Non-equilibrium defects often dictate macroscopic functional properties of materials. In intercalation hosts, widely used in rechargeable batteries, high-dimensional defects largely define reversibility and kinetics1,2,3,4. However,…
Ionic solids and melts are compounds in which the interactions are dominated by electrostatic effects. However, the polarization of the ions also plays an important role in many respects as has been clarified in recent years thanks to the…