Related papers: Combustion Toolbox: An open-source thermochemical …
In the book the mathematical methods of nuclear cross sections and phases of elastic scattering, energy and characteristics of bound states in two- and three-particle nuclear systems, when the potentials of interaction contain not only…
The most essential concept in concurrent multiscale methods involving atomistic-continuum coupling is how to define the relation between atomistic and continuum regions. A well-known coupling method that has been frequently employed in…
This work considers the seven-coefficient polynomials proposed by the National Aeronautics and Space Administration (NASA) to facilitate obtaining a normalized value for three thermodynamic standard-state specific properties of ideal gases…
For decades, supercritical flame simulations incorporating detailed chemistry and real-fluid transport have been limited to millions of cells, constraining the resolved spatial and temporal scales of the physical system. We optimize the…
Two new schemes for computing molecular total atomization energies (TAEs) and/or heats of formation ($\Delta H^\circ_f$) of first-and second-row compounds to very high accuracy are presented. The more affordable scheme, W1 (Weizmann-1)…
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…
Turbulent flow physics regulates the aerodynamic properties of lifting surfaces, the thermodynamic efficiency of vapor power systems, and exchanges of natural and anthropogenic quantities between the atmosphere and ocean, to name just a few…
The rigorous description of Conical Intersections (CIs) remains the central challenge of non-adiabatic quantum chemistry. While the ``Yarkony Seam'' -- the $(3N-8)$-dimensional manifold of degeneracy -- is well-understood geometrically, its…
Calibration is a vital step in the development of rigorous digital models of diverse physical and chemical processes, yet one which is highly time- and labour-intensive. In this paper, we introduce a novel tool, Autonomous Calibration and…
The ``Shockless Explosion Combustion" (SEC) concept for gas turbine combustors, introduced in 2014, approximates constant volume combustion (CVC) by harnessing acoustic confinement of autoigniting gas packets. The resulting pressure waves…
High-entropy alloys (HEAs) are promising materials for high-temperature structural applications such as nuclear reactors due to their outstanding mechanical properties and thermal stability. Instead of the trial-and-error method, it is…
Numerical methods have become a powerful tool for research in astrophysics, but their utility depends critically on the availability of suitable simulation codes. This calls for continuous efforts in code development, which is necessitated…
The efficient computation of observables beyond the total energy is a key challenge and opportunity for fault-tolerant quantum computing approaches in quantum chemistry. Here we consider the symmetry-adapted perturbation theory (SAPT)…
Quantum computing (QC) and deep learning techniques have attracted widespread attention in the recent years. This paper proposes QC-based deep learning methods for fault diagnosis that exploit their unique capabilities to overcome the…
In this paper we describe a numerical algorithm for integrating the multicomponent, reacting, compressible Navier-Stokes equations, targeted for direct numerical simulation of combustion phenomena. The algorithm addresses two shortcomings…
We present BEST (Boltzmann Equation Solver for Thermalization), a Python framework for solving the momentum-resolved Boltzmann equation for arbitrary $n_{\rm in} \to n_{\rm out}$ scattering processes. The collision integral is evaluated…
Cryogenic solid state detectors are widely used in dark matter and neutrino experiments, and require a sensible raw data analysis. For this purpose, we present Cait, an open source Python package with all essential methods for the analysis…
Ultracold gases promise many applications in quantum metrology, simulation and computation. In this context, optimal control theory (OCT) provides a versatile framework for the efficient preparation of complex quantum states. However, due…
Computing equilibrium concentrations of molecular complexes is generally analytically intractable and requires numerical approaches. In this work we focus on the polymer-monomer level, where indivisible molecules (monomers) combine to form…
We describe a new hybrid N-body/hydrodynamical code based on the particle-mesh (PM) method and the piecewise-parabolic method (PPM) for use in solving problems related to the evolution of large-scale structure, galaxy clusters, and…