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First-principles Markov Chain Monte Carlo sampling is used to investigate uncertainty quantification and uncertainty propagation in parameters describing hydrogen kinetics. Specifically, we sample the posterior distribution of thirty-one…

Numerical Analysis · Mathematics 2018-03-12 John Bell , Marcus Day , Jonathan Goodman , Ray Grout , Matthias Morzfeld

Context. Solid methane (CH$_4$) is an important molecule in interstellar and planetary environments, serving as a precursor to complex organic compounds, and it is a potential biosignature in exoplanetary studies. Despite its significance,…

Solar and Stellar Astrophysics · Physics 2026-03-18 Varvara Karteyeva , Ruslan Nakibov , Igor Petrashkevich , Mikhail Medvedev , Anton Vasyunin

We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…

Materials Science · Physics 2015-05-13 Leonardo Spanu , Davide Donadio , Detlef Hohl , Giulia Galli

In this work, the thermo-acoustic instabilities of a gas turbine model combustor, the so-called SFB606 combustor, are numerically investigated using Large Eddy Simulation (LES) combined with tabulated chemistry and Artificial Thickened…

Combustion modes in locally stratified dual-fuel (DF) mixtures are numerically investigated for methanol n-dodecane blends under engine-relevant pressures. In the studied constant-volume numerical setup, methanol acts as a background…

Fluid Dynamics · Physics 2020-06-19 Shervin Karimkashi , Heikki Kahila , Ossi Kaario , Martti Larmi , Ville Vuorinen

The autoignition delays of iso-butanol, oxygen, and nitrogen mixtures have been measured in a heated rapid compression machine (RCM). At compressed pressures of 15 and 30 bar, over the temperature range 800-950 K, and for equivalence ratio…

Chemical Physics · Physics 2017-06-07 Bryan W. Weber , Shamel Merchant , Chih-Jen Sung , William H. Green

The delayed explosive desorption of particles from Ar matrices doped with methane stimulated by an electron irradiation was studied in the extended concentration range from 1% to 10% using emission spectroscopy methods. Registration of the…

Chemical Physics · Physics 2022-12-06 E. Savchenko , I. Khyzhniy , S. Uyutnov , M. Bludov , V. Bondybey

The interest of oil industry in increasing heavy oil production has promoted the use of enhanced oil recovery techniques such as $CO_{2}$ injection, which produce a decrease of oil viscosity and displacement of heavy oil from reservoir to…

Methanol (CH$_{3}$OH) is a key complex organic molecule (COM) in the interstellar medium, widely used as a tracer of dense gas and hot molecular cores (HMCs). Using high-resolution ALMA observations from the ATOMS survey, we investigate the…

Methylated polycyclic aromatic hydrocarbons (PAHs) have been hypothesised to be present in the interstellar medium (ISM) through their 3.4 and 6.9 $\mu$m absorption bands. To investigate the hydrogenation of these methylated PAHs, the…

Astrophysics of Galaxies · Physics 2026-02-11 A. T. Hopkinson , F. G. Doktor , J. Pitfield , M. Moll , J. D. Thrower , L. Hornekær

The development and validation against experimental results of a new gasoline surrogate complex kinetic mechanism is presented in this paper. The surrogate fuel is a ternary mixture of n heptane, iso octane and toluene. The full three…

Chemical Physics · Physics 2009-03-26 A. Pires Da Cruz , C. Pera , Jörg Anderlohr , Roda Bounaceur , Frédérique Battin-Leclerc

This paper presents an experimental and modeling study of the oxidation of large linear akanes (from C10) representative from diesel fuel from low to intermediate temperature (550-1100 K) including the negative temperature coefficient (NTC)…

A three-dimensional numerical simulation is conducted for a complex process in a laser-material system, which involves heat and mass transfer in a compressible gaseous phase and chemical reaction during laser irradiation on a urethane paint…

Fluid Dynamics · Physics 2018-06-19 Nazia Afrin , Yijin Mao , Yuwen Zhang , J. K. Chen , Robin Ritter , Alan Lampson , Jonathan Stohs

We report on an observation of bi-directional 656 nm lasing action of atomic hydrogen in premixed CH4/air flame induced by resonant femtosecond 205 nm two-photon excitation. In particular, the backward-propagating lasing pulse is…

Optics · Physics 2018-03-01 Pengji Ding , Maria Ruchkina , Yi Liu , Marcus Aldén , Joakim Bood

Reactivity Controlled Compression Ignition (RCCI) is a new advanced engine concept that uses a dual fuel mode of operation to achieve significant improvements in fuel economy and emissions output. The fuels that are typically used in this…

Chemical Physics · Physics 2017-06-07 Hongfu Wang , Bryan W. Weber , Ruozhou Fang , Chih-Jen Sung

Fluorobenzene, or 1,4-difluorobenzene or hexafluorobenzene + alkane mixtures and hexafluorobenzene + benzene, or + toluene, or + 1,4-dimethylbenzene systems have been studied using thermodynamic properties from the literature and through…

In the present work, Jet A-Hexane binary fuel droplet impact dynamics on heated solid surfaces were studied numerically. This study is crucial for practical applications such as fuel injection in combustors and thermal management of engine…

Fluid Dynamics · Physics 2025-09-17 Arghya Paul , Kanak Raj , Pratim Kumar

The present work reports on the numerical investigation of NOx in three turbulent piloted diffusion flames of different levels of extinction. The study involves two-dimensional axisymmetric modeling of combustion in these flames with fairly…

Fluid Dynamics · Physics 2021-03-03 Rohit Saini , Swetha Prakash , Ashoke De , Rakesh Yadav

Ultra-lean premixed hydrogen combustion is a possible solution to decarbonize industry, while limiting flame temperatures and thus nitrous oxide emissions. These lean hydrogen/air flames experience strong preferential diffusion effects,…

Computational Physics · Physics 2025-08-13 Stijn N. J. Schepers , Jeroen A. van Oijen

The mechanism of finger flame acceleration at the early stage of burning in tubes was studied experimentally by Clanet and Searby [Combust. Flame 105: 225 (1996)] for slow propane-air flames, and elucidated analytically and computationally…