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A family of Variational Quantum Eigensolver (VQE) methods is designed to maximize the resource of existing noisy intermediate-scale quantum (NISQ) devices. However, VQE approaches encounter various difficulties in simulating molecules of…
The need for improved engine efficiencies has motivated the development of high-pressure combustion systems, in which operating conditions achieve and exceed critical conditions. Associated with these conditions are strong variations in…
High-order implicit shock tracking is a new class of numerical methods to approximate solutions of conservation laws with non-smooth features. These methods align elements of the computational mesh with non-smooth features to represent them…
The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavily on ab initio calculations, frequently struggles to…
In this paper, we report experimental investigation to improve the shape of a supersonic nozzle for rarefied flows to generate high axial density at extended distances from the nozzle. The reported work is significant for molecular jet/beam…
We present a new multi-fluid, multi-temperature plasma solver with adaptive Cartesian mesh (ACM) based on a full-Newton (non-linear, implicit) scheme for collisional low-temperature plasma. The particle transport is described using the…
We have chosen a reduced set of 18 ionization rate equations (for ions of H, C, N, O, S and Ne), which allow us to obtain a moderately accurate estimate of the non-equilibrium radiative cooling function. We evaluate the accuracy of this…
Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from firstprinciples quantum…
We use three-dimensional numerical simulations to study self-organization in supersonic turbulence in molecular clouds. Our numerical experiments describe decaying and driven turbulent flows with an isothermal equation of state, sonic Mach…
This article presents new hexagonal and pentagonal PEM fuel cell models. The models have been optimized after achieving improved cell performance. The input parameters of the multi-objective optimization algorithm were pressure and…
Polymer electrolytes are critical for safe, high-energy-density solid-state batteries, yet discovering candidates that balance high ionic conductivity with high transference numbers remains a significant challenge. In this work, we develop…
We use hydrodynamical simulations in a $(256\;{\rm pc})^3$ periodic box to model the impact of supernova (SN) explosions on the multi-phase interstellar medium (ISM) for initial densities $n = 0.5-30$ cm$^{-3}$ and SN rates $1-720$…
Conductive metal-organic frameworks (c-MOFs) and ionic liquids (ILs) have emerged as auspicious combinations for high-performance supercapacitors. However, the nanoconfinement from c-MOFs and high viscosity of ILs slow down the charging…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine learning optimized classical potential for molecular…
Understanding the detailed flame transport in IC engines is important to predict ignition, rate of heat release and assess engine performance. This is particularly important for RANS and LES engine simulations, which often struggle to…
Aerosol injectors applied in single-particle diffractive imaging experiments demonstrated their potential in efficiently delivering nanoparticles with high density. Continuous optimization of injector design is crucial for achieving…
Theoretical studies on chemical reaction mechanisms have been crucial in organic chemistry. Traditionally, calculating the manually constructed molecular conformations of transition states for chemical reactions using quantum chemical…
In liquid-fueled combustion systems, optimization of the fuel atomization process is critical to reducing fuel consumption and lowering pollutant emissions. Accurate and efficient computational modeling of liquid atomization can open the…
Investigating the high-pressure pyrolysis and oxidation of hydrogen and syngas is essential for developing accurate combustion models under real engine conditions. Accordingly, flow reactors have been increasingly used in these fundamental…