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Iontronics combines ions as charge carriers with electronic-like operations, enabling unique information processing, chemical regulation, and enhanced bio-integrability. Standard simulation tools encounter difficulties in effectively…
Physics-informed neural networks have been widely applied to learn general parametric solutions of differential equations. Here, we propose a neural network to discover parametric eigenvalue and eigenfunction surfaces of quantum systems. We…
Liquid-phase exfoliation, the use of a sheared liquid to delaminate graphite into few-layer graphene, is a promising technique for the large-scale production of graphene. But the micro and nanoscale fluid-structure processes controlling the…
Large-area nanopore drilling is a major bottleneck in state-of-the-art nanoporous 2D membrane fabrication protocols. In addition, high-quality structural and statistical descriptions of as-fabricated porous membranes are key to predicting…
A macroscopic model to describe the dynamics of ion transport in ion channels is the Poisson-Nernst-Planck(PNP) equations. In this paper, we develop a finite-difference method for solving PNP equations, which is second-order accurate in…
We examine a reduced membrane model of liquid crystal polymer networks (LCNs) via asymptotics and computation. This model requires solving a minimization problem for a non-convex stretching energy. We show a formal asymptotic derivation of…
Energy level alignment at solid-solvent interfaces is an important step in determining the properties of electrochemical systems. The positions of conduction and valence band edges of a semiconductor are affected by its environment. In this…
We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…
The classical-quantum hybrid Variational Quantum Eigensolver algorithm is the most widely used approach in the Noisy Intermediate Scale Quantum era to obtain ground state energies of atomic and molecular systems. In this work, we extend the…
In this article we address the three-dimensional modeling and simulation of biological ion channels using a continuum-based approach. Our multi-physics formulation self-consistently combines, to the best of our knowledge for the first time,…
Membranes act as selective barriers and play an important role in processes such as cellular compartmentalization and industrial-scale chemical and gas purification. The ideal membrane should be as thin as possible to maximize flux,…
To study acoustic wave propagation and the corresponding energy deposition in partially ionized plasmas, we use a two-fluid computational model that treats neutrals and charged particles (electrons and ions) as two separate fluids. This…
Solvation of ions is ubiquitous on our planet. Solvated ions have a profound effect on the behavior of ionic solutions, which is crucial in nature and technology. Experimentally, ions have been classified into "structure makers" or…
Applied problems of oil and gas recovery are studied numerically using the mathematical models of multiphase fluid flows in porous media. The basic model includes the continuity equations and the Darcy laws for each phase, as well as the…
We introduce a model for ionic electrodiffusion and osmotic water flow through cells and tissues. The model consists of a system of partial differential equations for ionic concentration and fluid flow with interface conditions at deforming…
A one-dimensional, dynamic, two-phase, isothermal model of proton exchange membrane fuel cell systems using a finite-difference approach has been developed. This model balances the simplicity of lumped-parameter models with the detailed…
Dielectric interfaces are crucial to the behavior of charged membranes, from graphene to synthetic and biological lipid bilayers. Understanding electrolyte behavior near these interfaces remains a challenge, especially in the case of rough…
Diamond 1 - 10 micrometers thick membranes are platform for photonic, quantum and opto-mechanic devices with applications across UV-IR spectral ranges. IR characterization of diamond gratings in reflection and transmission showed a change…
Many promising applications of single crystal diamond and its color centers as sensor platform and in photonics require free-standing membranes with a thickness ranging from several micrometers to the few 100 nm range. In this work, we…
The uptake and sorption of charged molecules by responsive polymer membranes and hydrogels in aqueous solutions is of key importance for the development of soft functional materials. Here we investigate the partitioning of simple monoatomic…