Related papers: Combustion Toolbox: An open-source thermochemical …
Merging natural language interfaces with computational fluid dynamics (CFD) workflows presents transformative opportunities for both industry and research. In this study, we introduce OptMetaOpenFOAM - a novel framework that bridges…
A quantum thermodynamic system is described by a Hamiltonian and a list of conserved, non-commuting charges, and a fundamental goal is to determine the minimum energy of the system subject to constraints on the charges. Recently, [Liu et…
The goal of the paper is to derive a revised condition of global equilibrium in complex chemical systems as variational principle in formalism of recently developed discrete thermodynamics (DTD) of chemical equilibria. In classical approach…
Thermoacoustic instability (TAI) is a pressing problem in rocket combustors. TAI can cause significant damage to a combustor, resulting in mission failure. Therefore, stability analysis is crucial during the design and development phases of…
This paper presents the Battery Modelling Toolbox (BattMo), a flexible finite volume continuum modelling framework in MATLAB\textsuperscript{\textregistered} (\citeproc{ref-MATLAB}{The MathWorks Inc., 2025}) for simulating the performance…
In quantum chemistry, one of the most important challenges is the static correlation problem when solving the electronic Schr\"odinger equation for molecules in the Born--Oppenheimer approximation. In this article, we analyze the tailored…
The high cost of high-resolution computational fluid/flame dynamics (CFD) has hindered its application in combustion related design, research and optimization. In this study, we propose a new framework for turbulent combustion simulation…
Chemputation reframes synthesis as the programmable execution of reaction code on a universally re-configurable hardware graph. Here we prove that a chemputer equipped with a finite, but extensible, set of reagents, catalysts and process…
The level of maturity reached by robust control theory techniques nowadays contributes to a considerable minimization of the development time of an end-to-end control design of a spacecraft system. The advantage offered by this framework is…
We describe the Einstein Toolkit, a community-driven, freely accessible computational infrastructure intended for use in numerical relativity, relativistic astrophysics, and other applications. The Toolkit, developed by a collaboration…
This paper presents an efficient method based on Evolutionary Center Algorithm (ECA) for accurately and efficiently determining the optimal reaction and diffusion parameters for Chemical-Diffusive Models (CDM) to simulate flame acceleration…
We describe the contextual subspace variational quantum eigensolver (CS-VQE), a hybrid quantum-classical algorithm for approximating the ground state energy of a Hamiltonian. The approximation to the ground state energy is obtained as the…
A combustion chemistry acceleration scheme is developed based on deep operator networks (DeepONets). The scheme is based on the identification of combustion reaction dynamics through a modified DeepOnet architecture such that the solutions…
We present a novel computational framework to simulate the electromechanical response of self-sensing carbon nanotube (CNT)-based composites experiencing fracture. The computational framework combines electrical-deformation-fracture finite…
Constructing quantum Hamiltonians for simulating and controlling the exotic physics of many-body systems belongs to the most important topics of condensed matter physics and quantum technologies. The main challenge that hinders the future…
Molecular dynamics (MD) simulation is applied to the condensation process of supersaturated vapors of methane, ethane, and carbon dioxide. Simulations of systems with up to a million particles were conducted with a massively parallel MD…
A new configurational temperature thermostat suitable for molecules with holonomic constraints is derived. This thermostat has a simple set of motion equations, can generate the canonical ensemble in both position and momentum space, acts…
In this work, we demonstrate a framework for developing closure models in turbulent combustion using experimental multi-scalar measurements. The framework is based on the construction of conditional means and joint scalar PDFs from…
Subsystem quantum error-correcting codes typically involve measuring a sequence of non-commuting parity check operators. They can sometimes exhibit greater fault-tolerance than conventional subspace codes, which use commuting checks.…
Corrosion presents a major challenge to the longevity and reliability of products across various industries, particularly in the aerospace sector. Corrosion arises from chemical processes occurring on an atomistic scale, which lead to…