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Surface energy is fundamental in controlling surface properties and surface-driven processes like heterogeneous catalysis, as adsorption energy is. It is thus crucial to establish an effective scheme to determine surface energy and its…
The theoretical investigation of gas adsorption, storage, separation, diffusion and related transport processes in porous materials relies on a detailed knowledge of the potential energy surface of molecules in a stationary environment. In…
To enhance the undergraduate and graduate engineering education for nanoscale materials, devices and systems, we report a multi-disciplinary course based on the integration of theory, hands-on laboratory and hands-on computation into a…
Although quantum computing hardware has evolved significantly in recent years, spurred by increasing industrial and government interest, the size limitation of current generation quantum computers remains an obstacle when applying these…
Surface energy is a fundamental property of materials and is particularly important in describing nanomaterials where atoms or molecules at the surface constitute a large fraction of the material. Traditionally, surface energy is considered…
The advent of dispersion-engineered and highly nonlinear nanophotonics is expected to open up an all-optical path towards the strong-interaction regime of quantum optics by combining high transverse field confinement with ultra-short-pulse…
As the next generation of large accelerator-based facilities are being considered at the Snowmass 2021 study high priority has to be given to environmental sustainability including energy consumption, natural resource use and the…
Corrosion is a pervasive issue that impacts the structural integrity and performance of materials across various industries, imposing a significant economic impact globally. In fields like aerospace and defense, developing…
The last few decades have led to the rise of research focused on propulsion and control systems for bio-inspired unmanned underwater vehicles (UUVs), which provide more maneuverable alternatives to traditional UUVs in underwater missions.…
Superhydrophobic surfaces play an important role in the development of new product coatings such as cars, but also in mechanical engineering, especially design of turbines and compressors. Thus a vital part of the design of these surfaces…
Quantum computing, leveraging the principles of quantum mechanics, has been found to significantly enhance computational capabilities in principle, in some cases beyond classical computing limits. This paper explores quantum computing's…
We investigate, in an analytical fashion, quantum Carnot cycles of a microscopic heat engine coupled to two nite heat reservoirs, whose internal cycles could own higher e ciency than the standard Carnot limit without consuming extra quantum…
An important field in robotics is the optimization of controllers. Currently, robots are often treated as a black box in this optimization process, which is the reason why derivative-free optimization methods such as evolutionary algorithms…
Matrix engines or units, in different forms and affinities, are becoming a reality in modern processors; CPUs and otherwise. The current and dominant algorithmic approach to Deep Learning merits the commercial investments in these units,…
An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods…
The present level of development of molecular force field methods is assessed from the point of view of simulation-based engineering, outlining the immediate perspective for further development and highlighting the newly emerging discipline…
Quantum coherence has been demonstrated in various systems including organic solar cells and solid state devices. In this letter, we report the lower and upper bounds for the performance of quantum heat engines determined by the efficiency…
Heat engines constitute the major building blocks of modern technologies. However, conventional heat engines with higher power yield lesser efficiency and vice versa and respect various power-efficiency trade-off relations. This is also…
Propulsion system electrification revolution has been undergoing in the automotive industry. The electrified propulsion system improves energy efficiency and reduces the dependence on fossil fuel. However, the batteries of electric vehicles…
The growing need for creating surfaces with specific wetting properties, such as superhyrdophobic behavior, asks for novel methods for their efficient design. In this work, a fast computational method for the evaluation of patterned…