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The quasiparticle method, which has achieved a great success in solid state electronics and crystal lattice vibration, is adopted to study the solid state ion transport. A general recipe is put forward to map the classical solid state ion…
Electrostatic interactions involving proteins depend not just on the ionic charges involved but also on their chemical identities. Here we examine the origins of incompletely understood differences in the strength of association of…
We develop a new method to isolate localized defects from extended vibrational modes in disordered solids. This method augments particle interactions with an artificial potential that acts as a high-pass filter: it preserves small-scale…
We investigate the properties of strongly interacting bosons in two dimensions at zero temperature using mean-field theory, a variational Ansatz for the ground state wave function, and Monte Carlo methods. With on-site and short-range…
The electrostatic interaction between colloidal particles trapped at the interface between two immiscible electrolyte solutions is studied in the limit of small inter-particle distances. Within an appropriate model exact analytic…
We present a coupled continuum formulation for the electrostatic, chemical, thermal and mechanical processes in battery materials. Our treatment applies on the macroscopic scale, at which electrodes can be modelled as porous materials made…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
We investigate a quasicontinuum method by means of analytical tools. More precisely, we compare a discrete-to-continuum analysis of an atomistic one-dimensional model problem with a corresponding quasicontinuum model. We consider next and…
Achieving deterministic control over the properties of low-dimensional materials with nanoscale precision is a long-sought goal. Mastering this capability has a transformative impact on the design of multifunctional electrical and optical…
Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…
Bulk properties of ionic liquid crystals are investigated using density functional theory. The liquid crystal molecules are represented by ellipsoidal particles with charges located in their center or at their tails. Attractive interactions…
In the study of colloidal, biological and electrochemical systems, it is customary to treat surfaces, macromolecules and electrodes as homogeneously charged. This simplified approach is proven successful in most cases, but fails to describe…
Liquid crystals in two dimensions undergo a first-order isotropic-to-quasi-nematic transition, provided the particle interactions are sufficiently ``sharp and narrow''. This implies phase coexistence between isotropic and quasi-nematic…
Introducing foreign ions, atoms, or molecules into emerging functional materials is crucial for manipulating material physical properties and innovating device applications. The intercalation of emerging new materials can induce multiple…
In this work, we present a computational framework for coupled electro-chemo-(nonlinear) mechanics at the particle scale for solid-state batteries. The framework accounts for interfacial fracture between the active particles and solid…
A variational theory is developed to study electrolyte solutions, composed of interacting point-like ions in a solvent, in the presence of dielectric discontinuities and charges at the boundaries. Three important and non-linear…
Force-based multiphysics coupling methods have become popular since they provide a simple and efficient coupling mechanism, avoiding the difficulties in formulating and implementing a consistent coupling energy. They are also the only known…
Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the…
Knowledge of the underlying mechanisms of multiphase flow dynamics in porous media is crucial for optimizing subsurface engineering applications like geological carbon sequestration. However, studying the micro-mechanisms of multiphase…
Lattice defects in crystalline materials create long-range elastic fields which can be modelled on the atomistic scale using an infinite system of discrete nonlinear force balance equations. Starting with these equations, this work…