相关论文: Computational Design of Stable and Highly Ion-cond…
Establishing viable solid-state synthesis pathways for novel inorganic materials remains a major challenge in materials science. Previous pathway design methods using pair-wise reaction approaches have navigated the thermodynamic landscape…
The optimal selection of experimental conditions is essential to maximizing the value of data for inference and prediction, particularly in situations where experiments are time-consuming and expensive to conduct. We propose a general…
The use of solid-state electrolytes to provide safer, next-generation rechargeable batteries is becoming more feasible as new materials with greater stability and higher ionic diffusion coefficients are designed. However, accurate…
High-performance semiconductor optoelectronics such as perovskites have high-dimensional and vast composition spaces that govern the performance properties of the material. To cost-effectively search these composition spaces, we utilize a…
We numerically investigate a hybrid trapping architecture for 2D ion crystals using static electrode voltages and optical cavity fields for in-plane and out-of-plane confinements, respectively. By studying the stability of 2D crystals…
Ion transport in concentrated electrolytes plays a fundamental role in electrochemical systems such as lithium ion batteries. Nonetheless, the mechanism of transport amid strong ion-ion interactions remains enigmatic. A key question is…
From a pool of admissible designs, we aim to identify a structure that achieves a target macroscopic stress response. For each candidate, the response is obtained from a high-fidelity oracle, such as expensive computational homogenization…
Materials with high-dielectric constant easily polarize under external electric fields, allowing them to perform essential functions in many modern electronic devices. Their practical utility is determined by two conflicting properties:…
In this work, we introduce a polymer discovery platform to efficiently design polymers with tailored properties, exemplified by the discovery of high-performance polymer electrolytes. The platform integrates three core components: a…
Multi-objective optimization (MOO) aims to optimize multiple, possibly conflicting objectives with widespread applications. We introduce a novel interacting particle method for MOO inspired by molecular dynamics simulations. Our approach…
Elastic constants and mechanical properties play a pivotal role across multiple disciplines and engineering applications. We introduced the optimized high-efficient strain-matrix set (OHESS) that determines the second-order elastic…
Self-driving laboratories (SDLs) are combining recent technological advances in robotics, automation, and machine learning based data analysis and decision-making to perform autonomous experimentation toward human-directed goals without…
The structural tunability and compositional diversity of multicomponent perovskite oxides have enabled their various applications, including catalysis and electronics. The cation ordering in these oxides, ranging from disordered (i.e.,…
The increasing number of experimental observations on highly concentrated electrolytes and ionic liquids show qualitative features that are distinct from dilute or moderately concentrated electrolytes, such as self-assembly, multiple-time…
Multivalent batteries are an energy storage technology with the potential to surpass lithium-ion batteries, however their performance has been limited by the low voltages and poor solid-state ionic mobility of available cathodes. A…
Li-Ion Solid-State Electrolytes (Li-SSEs) are a promising solution that resolves the critical issues of conventional Li-Ion Batteries (LIBs) such as poor ionic conductivity, interfacial instability, and dendrites growth. In this study, a…
We consider the utilization of a computational model to guide the optimal acquisition of experimental data to inform the stochastic description of model input parameters. Our formulation is based on the recently developed consistent…
We carry out three-dimensional magnetohydrodynamical simulations of the magnetorotational (Balbus-Hawley) instability in weakly-ionized plasmas. We adopt a formulation in which the ions and neutrals each are treated as separate fluids…
An efficient topology optimization method applicable to both continuum and rarefied gas flows is proposed in the framework of gas-kinetic theory. The areas of gas and solid are marked by the material density, based on which a fictitious…
In the pursuit of designing safer and more efficient energy-absorbing structures, engineers must tackle the challenge of improving crush performance while balancing multiple conflicting objectives, such as maximising energy absorption and…