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Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical…
A superconductor/normal metal/superconductor Josephson junction is a coherent electron system where the thermodynamic entropy depends on temperature and phase difference across the weak-link. Here, exploiting the phase-temperature…
Differentiable matching layers and residual connection paradigms, often implemented via entropy-regularized Optimal Transport (OT), serve as critical mechanisms in structural prediction and architectural scaling. However, recovering…
We aim to investigate relationships between select processing parameters or inputs (composition, temperature, annealing time) and two structural parameters, specifically, the mean radius and volume fraction of the Fe$_3$Si nanocrystals. To…
Concrete is the most widely used engineered material in the world with more than 10 billion tons produced annually. Unfortunately, with that scale comes a significant burden in terms of energy, water, and release of greenhouse gases and…
Parallel tempering Monte Carlo simulations have been applied to a variety of systems presenting rugged free-energy landscapes. Despite this, its efficiency depends strongly on the temperature set. With this query in mind, we present a…
Existing benchmarks for computational materials discovery primarily evaluate static predictive tasks or isolated computational sub-tasks. While valuable, these evaluations neglect the inherently iterative and adaptive nature of scientific…
Metal-organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexibility and complexity of the molecular scaffold poses a…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
Topologically interlocking architectures can generate tough ceramics with attractive thermo-mechanical properties. This concept can make the material design pathway a challenging task, since modeling the whole design space is neither…
Free energy landscapes provide insights into conformational ensembles of biomolecules. In order to analyze these landscapes and elucidate mechanisms underlying conformational changes, there is a need to extract metastable states with…
Subseasonal forecasting -- predicting temperature and precipitation 2 to 6 weeks ahead -- is critical for effective water allocation, wildfire management, and drought and flood mitigation. Recent international research efforts have advanced…
The project, aimed at the theoretical support of experiments at modern and future accelerators -- TEVATRON, LHC, electron Linear Colliders (TESLA, NLC, CLIC) and muon factories, is presented. Within this project a four-level computer system…
The melting temperature is important for materials design because of its relationship with thermal stability, synthesis, and processing conditions. Current empirical and computational melting point estimation techniques are limited in…
Electron transpiration cooling (ETC) can reduce aerothermal loads on sharp hypersonic leading edges, but its performance is governed by whether thermionically emitted electrons escape the hot surface or return as cathode-directed backflow.…
First-principles prediction of lattice thermal conductivity $\kappa_L$ of strongly anharmonic crystals is a long-standing challenge in solid state physics. Making use of recent advances in information science, we propose a systematic and…
We present results obtained from a set of cosmological hydrodynamic simulations of galaxy clusters, aimed at comparing predictions with observational data on the diversity between cool-core (CC) and non-cool-core (NCC) clusters. Our…
This study investigates the torsional mechanical properties of pristine iron (Fe) and carbon-doped iron (FeC) nanowires with [001] orientation through molecular dynamics simulations utilizing the Modified Embedded Atom Method (MEAM)…
Laser beam welding is a non-contact joining technique that has gained significant importance in the course of the increasing degree of automation in industrial manufacturing. This process has established itself as a suitable joining tool…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…