Related papers: A conservative and efficient model for grain bound…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
There is a need for numerical models capable of predicting local accumulation of hydrogen near stress concentrators and crack tips to prevent and mitigate hydrogen assisted fracture in steels. The experimental characterisation of trapping…
A model of dense plasmas relying on the superconfiguration approximation is presented. In each superconfiguration the nucleus is totally screened by the electrons in a Wigner-Seitz sphere (ion-sphere model). Superconfigurations of the same…
Data collected using the galvanostatic intermittent titration technique (GITT) and application of the Sand equation is a ubiquitous method for inferring the solid-state diffusivity in lithium-ion battery active materials. However, the…
A curve shortening equation related to the evolution of grain boundaries is presented. This equation is derived from the grain boundary energy by applying the maximum dissipation principle. Gradient estimates and large time asymptotic…
The macroscopic behavior of polycrystalline materials is influenced by the local variation of properties caused by the presence of impurities and defects. The effect of these impurities at the atomic scale can either embrittle or strengthen…
Mathematical modeling of lithium-ion batteries (LiBs) is a primary challenge in advanced battery management. This paper proposes two new frameworks to integrate physics-based models with machine learning to achieve high-precision modeling…
Coarse-grained models are a core computational tool in theoretical chemistry and biophysics. A judicious choice of a coarse-grained model can yield physical insight by isolating the essential degrees of freedom that dictate the…
This paper presents the development of machine learning-enabled data-driven models for effective capacity predictions for lithium-ion batteries under different cyclic conditions. To achieve this, a model structure is first proposed with the…
The structure and function of biological molecules are strongly influenced by the water and dissolved ions that surround them. This aqueous solution (solvent) exerts significant electrostatic forces in response to the biomolecule's…
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…
The microgrid concept offers high flexibility and resilience due to the possibility of switching between grid-connected and stand-alone operation. This renders microgrids an auspicious solution for rural areas and critical infrastructure.…
The paper presents a mean field theory of electrolyte solutions, extending the classical Debye-H\"{u}ckel-Onsager theory to provide a detailed description of the electrical conductivity in strong electrolyte solutions. The theory…
We consider a stationary drift-diffusion system with ionic charge carriers and external generation of electron and hole charge carriers. This system arises, among other applications, in the context of semiconductor modeling for perovskite…
A consistent device model to describe current-voltage characteristics of metal/insulator/metal systems is developed. In this model the insulator and the metal electrodes are described within the same theoretical framework by using density…
We investigate analytically and numerically the interaction between grain boundaries and second phase precipitates in two-phase coherent solids in the presence of misfit strain. Our numerical study uses amplitude equations that describe the…
The main goal of this work is to examine the qualitative effect of ion sizes via a steady-state boundary value problem. We study a one-dimensional version of a Poisson-Nernst-Planck system with a local hard-sphere potential model for ionic…
Composite of two kinds of grains is modeled in two-dimension and the elasticity is calculated using molecular dynamics method implementing Gear predictor-corrector of fifth order. It has been observed that same composite concentration can…
A nonequilibrium thermodynamic model is presented for the nonisothermal lithium-ion battery cell. Coupling coefficients, all significant for transport of heat, mass, charge and chemical reaction, were used to model profiles of temperature,…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…