Related papers: A novel approach for the efficient modeling of mat…
We analyse a numerical scheme for a system arising from a novel description of the standard elastic--perfectly plastic response. The elastic--perfectly plastic response is described via rate-type equations that do not make use of the…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
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…
Reliable first-principles calculations of electrochemical processes require accurate prediction of the interfacial capacitance, a challenge for current computationally-efficient continuum solvation methodologies. We develop a model for the…
In this work, we mainly present the optimal convergence rates of the temporally second-order finite element scheme for solving the electrohydrodynamic equation. Suffering from the highly coupled nonlinearity, the convergence analysis of the…
Inverse electromagnetic design has emerged as a way of efficiently designing active and passive electromagnetic devices. This maturing strategy involves optimizing the shape or topology of a device in order to improve a figure of merit--a…
The electrochemical reduction of atmospheric CO$_2$ into high-energy molecules with renewable energy is a promising avenue for energy storage that can take advantage of existing infrastructure especially in areas where sustainable…
We present a systematic theory of chemically active emulsions in the hydrodynamic limit by constructing a thermodynamically consistent framework in which the equilibrium is broken by chemo-stating of fuel molecules. For ternary solutions…
The response of a model micro-electrochemical system to a time-dependent applied voltage is analyzed. The article begins with a fresh historical review including electrochemistry, colloidal science, and microfluidics. The model problem…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
Despite the long history of electrochemistry, there is a lack of quantitative algorithms that rigorously correlate experiment with theory. Electrochemical modeling has had advanced across empirical, analytical, numerical, and data-driven…
Rigorous computer simulations of propagating electromagnetic fields have become an important tool for optical metrology and optics design of nanostructured components. As has been shown in previous benchmarks some of the presently used…
We propose a method for efficiently coupling the finite element method with atomistic simulations, while using molecular dynamics or kinetic Monte Carlo techniques. Our method can dynamically build an optimized unstructured mesh that…
Sintering, as a thermal process at elevated temperature below the melting point, is widely used to bond contacting particles into engineering products such as ceramics, metals, polymers, and cemented carbides. Modelling and simulation as…
This paper develops a comprehensive mathematical framework for energy-based modeling of physical systems, with particular emphasis on preserving fundamental structural properties throughout the modeling and discretization process. The…
High-entropy alloys are widely modeled as homogeneously mixed surfaces, yet the validity of this assumption for catalytic prediction remains unclear. Here, we reproduce high-throughput experimental measurements using thermodynamic…
Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying atomic structure evolution, structural deformation, phase transitions, recrystallization as well as electron emission…
Numerical modeling of elastic wave propagation in the subsurface requires applicability to heterogeneous, anisotropic and discontinuous media, as well as support of free surface boundary conditions. Here we study the cell-centered finite…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
In this study, we delve into the intricate mathematical frameworks essential for the renormalization of effective elastic models within complex physical systems. By integrating advanced tools such as Laurent series, residue theorem, winding…