Related papers: Enhancing the predictive capabilities for high P/T…
Combustion stabilization and enhancement of the flammability limits are mandatory objectives to improve nowadays combustion chambers. At this purpose, the use of an electric field in the flame region provides a solution which is, at the…
Surface-active agents (surfactants) release potential energy as they migrate from one of two adjacent fluids onto their fluid-fluid interface, a process that profoundly impacts the system's energy and entropy householding. The continuum…
The steepest-entropy-ascent quantum thermodynamic (SEAQT) framework is utilized to study the effects of temperature on polymer brushes. The brushes are represented by a discrete energy spectrum and energy degeneracies obtained through the…
Significant progress has been made on the model development for simulating turbulent reacting flows. As a consequence, we are currently in a position where key-physical aspects of fairly complex combustion processes are well understood at a…
We present mode-coupling theory (MCT) results for densely packed hard-sphere fluids confined between two parallel walls and compare them quantitatively to computer simulations. The numerical solution of MCT is calculated for the first time…
Large-eddy simulations (LES) of a planar turbulent lean hydrogen-air jet flame at Re = 11000 are performed using a tabulated flamelet model based on mixture-averaged diffusion that incorporates detailed transport, including differential and…
We apply a recently proposed novel thermostating mechanism to an interacting many-particle system where the bulk particles are moving according to Hamiltonian dynamics. At the boundaries the system is thermalized by deterministic and…
Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…
We present a novel approach to kinetic theory modeling enabling the simulation of a generic, real gas presented by its corresponding equation of state. The model is based on mass, momentum and energy conservation, and unlike the lattice…
We study diffusion-controlled processes in nonequilibrium steady states, where standard rate theory assumptions break down. Using transition path theory, we generalize the relations between reactive probability fluxes and measures of the…
To expand the existing QUEST database of accurate vertical transition energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril et al.~\textit{WIREs Comput.~Mol.~Sci.} \textbf{2021}, \textit{11}, e1517}], we have modeled more than 100…
The present paper deals with the numerical study of high pressure LOx/H2 or LOx/hydrocarbon combustion for propulsion systems. The present research effort is driven by the continued interest in achieving low cost, reliable access to space…
A recently introduced particle-based model for fluid dynamics with continuous velocities is generalized to model fluids with excluded volume effects. This is achieved through the use of biased stochastic multi-particle collisions which…
Distributed combustion, often associated with the low-oxygen condition, offers ultra-low NOX emission. However, it was recently achieved without combustion air dilution or internal flue gas recirculation, using a distinct approach called…
Supersonic combustion plays a vital role in various applications, including scramjets, dual-mode ramjets, and pulse detonation engines. However, the flame characteristics can vary significantly, depending on the application. To model…
Thermodynamics of nanoscale devices is an active area of research. Despite their noisy surrounding they often produce mechanical work (e.g. micro-heat engines), display rectified Brownian motion (e.g. molecular motors). This invokes…
A joint experimental and numerical investigation of turbulent flame front anchoring at externally heated walls is presented. The phenomenon is examined for lean hydrogen/air mixtures in a novel burner design, which comprises a cylindrical…
Thermal spike model (TSM) is presently a widely accepted mechanism of swift heavy ion (SHI) - matter interaction. It provides explanation to various SHI induced effects including mixing across interfaces. The model involves electron-phonon…
This paper uses a reactive flow large eddy simulation (LES) and decomposition techniques to study combustion instabilities in a methane-oxygen combustor. This work examines two case scenarios to elucidate the significance of…
Inelastic collisions and elementary chemical reactions proceeding through the formation and subsequent decay of an intermediate collision complex, with an associated deep well on the potential energy surface, pose a challenge for accurate…