Related papers: Mathematical Model of a Direct Methanol Fuel Cell
We compare predictions from two familiar models of the metastable supercooled liquid respectively constructed with thermodynamic and dynamic approach. In the so called density functional theory (DFT) the free energy $F[\rho]$ of the liquid…
We develop a framework for on-the-fly machine learned force field (MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF scheme based on the kernel method and Bayesian linear regression, with…
Mono-deuterated methanol is thought to form during the prestellar core stage of star formation. Observed variations in the CH2DOH/CH3OD ratio suggest that its formation is strongly dependent on the surrounding cloud conditions. Thus, it is…
The present study proposes an optimized computational fluid dynamics (CFD) modelling framework to provide a complete and accurate representation of combustion and heat transfer phenomena in the radiation section of an industrial top-fired…
The design and optimization of cryogenic propellant storage tanks for NASA's future space missions require fast and accurate predictions of long-term fluid behaviors. Computational fluid dynamics (CFD) techniques are high-fidelity but…
We explore the dependence of a wide set of properties of monohydric alcohols on temperature by using the isobaric-isothermal molecular dynamics computer simulations. Namely, methanol (MeOH), ethanol (EtOH) and 1-propanol (PrOH) alcohols are…
We present direct numerical simulations demonstrating deflagration-to-detonation transition (DDT) driven by oxygen flames in Type Ia supernova progenitors. Using the Castro hydrodynamics code coupled with the ``aprox13'' 13-isotope nuclear…
We observed 14 methanol transitions near lambda=2 mm in Galactic star-forming regions. Broad, quasi-thermal J(0)-J(-1)E methanol lines near 157 GHz were detected toward 73 sources. Together with the 6(-1)-5(0)E and 5(-2)-6(-1)E lines at 133…
Solutions of a 1-D free-interface problem modeling solid combustion front propagating in combustible mixture with periodically varying concentration of reactant exhibit classical phenomenon of mode locking. Numerical simulation shows a…
In this article we deduce a mathematical model of Maxwell-Stefan type for a reactive mixture of polyatomic gases with a continuous structure of internal energy. The equations of the model are derived in the diffusive limit of a kinetic…
The present work focuses on the large eddy simulation (LES) and the study of turbulent dilute methanol spray flames in vitiated coflow using the secondary oxidizer Flamelet Generated Model (FGM). The modified FGM model uses an additional…
Dilepton production in heavy-ion collisions at various energies is studied using coarse-grained transport simulations. Microscopic output from the Ultra-relativistic Quantum Molecular Dynamics (UrQMD) model is hereby put on a grid of…
In this paper we consider a classical model of gasless combustion in a one dimensional formulation under the assumption of ignition temperature kinetics. We study the propagation of flame fronts in this model when the initial distribution…
We assess the capabilities of hydrodynamic density functional theory (DFT) to predict mass transfer across vapor-liquid interfaces by studying the response of an initially equilibrated pure component vapor-liquid system to the localized…
Methanol (CH$_3$OH) is found to be abundant and widespread towards the Central Molecular Zone, the inner few hundred parsecs of our Galaxy. Its origin is, however, not fully understood. It was proposed that the high cosmic ray ionisation…
Molecular dynamics simulations have been performed to determine the three-phase coexistence temperature for a methane hydrate system in equilibrium with a NaCl solution and a methane gas phase. The direct coexistence technique is used…
Multidimensional numerical simulations of a homogeneous, chemically reactive gas were used to study ignition, flame stability, and deflagration-to-detonation transition (DDT) in a supersonic combustor. The configuration studied was a…
We have developed multi-dimensional constrained covariant density functional theories (MDC-CDFT) for finite nuclei in which the shape degrees of freedom \beta_{\lambda\mu} with even \mu, e.g., \beta_{20}, \beta_{22}, \beta_{30}, \beta_{32},…
A hybrid mesoscopic multi-particle collision model is used to study diffusion-influenced reaction kinetics. The mesoscopic particle dynamics conserves mass, momentum and energy so that hydrodynamic effects are fully taken into account.…
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…