相关论文: Computational Design of Stable and Highly Ion-cond…
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…
Robust and accurate fully implicit finite-volume schemes applied to Darcy-scale multiphase flow and transport in porous media are highly desirable. Recently, a smooth approximation of the saturation-dependent flux coefficients based on…
Automotive companies are increasingly looking for ways to make their products lighter, using novel materials and novel bonding processes to join these materials together. Finding the optimal process parameters for such adhesive bonding…
Hybrid systems composed of the reduced graphene oxide-supported platinum and multiwall carbon nanotubes-supported iridium (both noble metals utilized at low loadings on the level of 15 and < 5 microg cm-2, respectively) have been considered…
This work presents a scalable computational framework for optimal design under uncertainty with application to multi-material insulation components of building envelopes. The forward model consists of a multi-phase thermo-mechanical model…
The optimization of composition and processing to obtain materials that exhibit desirable characteristics has historically relied on a combination of scientist intuition, trial and error, and luck. We propose a methodology that can…
Ion transport, often described by the Poisson--Nernst--Planck (PNP) equations, is ubiquitous in electrochemical devices and many biological processes of significance. In this work, we develop conservative, positivity-preserving, energy…
We present a highly efficient molecular dynamics scheme for calculating the concentration depth profile of dopants in ion irradiated materials. The scheme incorporates several methods for reducing the computational overhead, plus a rare…
Solid-state batteries require lithium-ion conductors that combine high ionic conductivity with stability under harsh electrochemical and chemical conditions. Here, we investigate the chemical factors governing the stability of NASICON-type…
The position of mobile active and inactive ions, specifically ion insertion sites, within organic crystals, significantly affects the properties of organic materials used for energy storage and ionic transport. Identifying the positions of…
Real-time simulation of elastic structures is essential in many applications, from computer-guided surgical interventions to interactive design in mechanical engineering. The Finite Element Method is often used as the numerical method of…
Bayesian experimental design is a technique that allows to efficiently select measurements to characterize a physical system by maximizing the expected information gain. Recent developments in deep neural networks and normalizing flows…
Multi-objective parametric optimization problem is presented for overwrapped composite pressure vessels under internal pressure for storage and heating water. It is solved using the developed iterative optimization algorithm. Optimal values…
We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are fully ionized and we neglect the weak dependence of the…
Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis…
Active structures have the ability to change their shape, properties, and functionality as a response to changing operational conditions, which makes them more versatile than their static counterparts. However, most active structures…
Ionically-conducting plastic crystals are possible candidates for solid-state electrolytes in energy-storage devices. Interestingly, the admixture of larger molecules to the most prominent molecular PC electrolyte, succinonitrile, was shown…
Discovering novel materials with desired properties is essential for driving innovation. Industry 4.0 and smart manufacturing have promised transformative advances in this area through real-time data integration and automated production…
Decoherence in superconducting qubits has long been attributed to two level systems arising from the surfaces and interfaces present in real devices. A recent significant step in reducing decoherence was the replacement of superconducting…
Data-driven materials design often encounters challenges where systems require or possess qualitative (categorical) information. Metal-organic frameworks (MOFs) are an example of such material systems. The representation of MOFs through…