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Bimetallic nanoparticles serve as a vital class of catalysts with tunable properties suitable for diverse catalytic reactions, yet a comprehensive understanding of their structural evolution under operational conditions as well as their…
Simulating charged many-body systems has been a computational demanding task due to the long-range nature of electrostatic interaction. For the multi-scale model of electrolytes which combines the strengths of atomistic/continuum…
In topology optimization of compliant mechanisms, the specific placement of boundary conditions strongly affects the resulting material distribution and performance of the design. At the same time, the most effective locations of the loads…
Compositionally complex solid solutions (CCSSs) consist of a randomly mixed single phase with the potential to enhance electrocatalytic activity through their polyelemental surface atom arrangements. However, microstructural complexity…
The development of active catalysts for hydrogen evolution reaction (HER) made from low-cost materials constitutes a crucial challenge in the utilization of hydrogen energy. Earth-abundant molybdenum disulfide (MoS$_2$) has been discovered…
Hydrogen is a promising energy carrier for replacing fossil fuels, and hydrogen production via hydrogen evolution reaction (HER) is an environmentally friendly option if electrocatalysts with low overpotentials and long-term stability are…
Elastic metasurfaces offer precise control over elastic waves for applications such as vibration isolation, sensing, and imaging. However, achieving high-efficiency and scattering-free performance with complex functionalities remains a…
Higher loading of active electrode materials is desired in batteries, especially those based on conversion reactions, for enhanced energy density and cost efficiency. However, increasing active material loading in electrodes can cause…
The possibilities to increase the static conductivity of PVC compared to the initial antistatic level, for PVC plasticate obtained with effective plasticizer - a so called modifier of type A, and partial thermal dehydrochlorination for…
A key concept underlying the specific functionalities of metasurfaces, i.e. arrays of subwavelength nanoparticles, is the use of constituent components to shape the wavefront of the light, on-demand. Metasurfaces are versatile and novel…
The activity of metal catalysts depends sensitively on dynamic structural changes that occur during operating conditions. The mechanistic understanding underlying such transformations in small Pt nanoparticles (NPs) of $\sim1-5$ nm in…
We have a general knowledge of the principles by which catalysts accelerate the rate of chemical reactions but no precise understanding of the geometrical and physical constraints to which their design is subject. To analyze these…
Alkaline water electrolysis is considered a commercially viable option for large-scale hydrogen production. However, this process still faces challenges due to the high voltage (>1.65 V at 10 mA cm$^{-2}$) and its limited stability at…
Self-assembly processes provide the means to achieve scalable and versatile metamaterials by "bottom-up" fabrication. Despite their enormous potential, especially as a platform for energy materials, self-assembled metamaterials are often…
Early theoretical work revealed that the simplest class of autocatalytic cycles, known as hypercycles, provide an elegant framework for understanding the evolution of mutualism. Furthermore, hypercycles are highly susceptible to parasites,…
We developed a facile and scalable 3-step hydrothermal, electrodeposition, and annealing technique to synthesize a variety of nanowire heterostructures. The heterojunction catalysts of CP-ZnO-MoS2 and CP-ZnO-ZnS-MoS2 both saw an increase in…
The simulation of three dimensional magnetostatic problems plays an important role, for example when simulating synchronous electric machines. Building on prior work that developed a domain decomposition algorithm using isogeometric…
Data center (DC) infrastructure serves as the backbone to support the escalating demand for computing capacity. Traditional design methodologies that blend human expertise with specialized simulation tools scale poorly with the increasing…
Over the last two decades, Electron Energy Loss Spectroscopy (EELS) imaging with a scanning transmission electron microscope (STEM) has emerged as a technique of choice for visualizing complex chemical, electronic, plasmonic, and phononic…
Supercooled liquids exhibit spatial heterogeneity in the dynamics of their fluctuating atomic arrangements. The length and time scales of the heterogeneous dynamics are central to the glass transition and influence nucleation and growth of…