Results 91 to 100 of about 17,173,168 (192)
The Impact of Hydrogen Atom Tunneling on Aromatic Chemistry in TMC-1
The Astrophysical JournalHydrogen atom tunneling likely plays a substantial role in the gas-phase chemistry of astrochemical environments. To determine the potential effect that it has on the chemical modeling of aromatic molecules, we screened both the kida.uva.2024 network and
Reace H. J. Willis +4 more
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Methanimine as a sink in the HCN and HNC solid state hydrogenation network
Astronomy & AstrophysicsAims. We aim to provide a systematic and quantitative description of the hydrogenation network connecting HCN and HNC to methylamine on interstellar water ices, and to identify the dominant reaction pathways and potential bottlenecks. Methods.
Enrique-Romero J., Lamberts T.
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Pore Network Modeling of Intraparticle Transport Phenomena Accompanied by Chemical Reactions
Industrial & Engineering Chemistry ResearchIn this work, a 3D pore network model (PNM) is introduced for modeling reaction-diffusion phenomena, with and without coupled heat transfer, in a spherical porous catalyst particle. The particle geometry is generated by packing thousands of microspheres inside a large sphere to represent the 3D geometry, porosity, and tortuosity of a spherical catalyst
A. Fathiganjehlou +3 more
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Stationary Multiple Spots for Reaction-Diffusion Systems [PDF]
, 2007 In this paper, we review analytical methods for a rigorous study of the existence and stability of stationary, multiple spots for reaction-diffusion systems.
Winter, M +3 more
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Nanoscale chemical reaction exploration with a quantum magnifying glass
Nature CommunicationsNanoscopic systems exhibit diverse molecular substructures by which they facilitate specific functions. Theoretical models of them, which aim at describing, understanding, and predicting these capabilities, are difficult to build.
Katja-Sophia Csizi +2 more
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Stochastic Models of Resource Allocation in Chemical Reaction Networks
This paper analyses of a stochastic model of a chemical reaction network with three types of chemical species ${\cal R}$, ${\cal M}$ and ${\cal U}$ that interact to transform a flow of external resources, the chemical species ${\cal Q}$, to produce a product, the chemical species ${\cal P}_r$.
Fromion, Vincent +2 more
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Energetic Materials FrontiersNitroguanidine (NQ) plays a central role in aerospace and industrial fields, and a deep understanding of its dynamic behavior and reaction mechanisms is crucial for accurately predicting its combustion and explosive properties.
Ya-bei Xu, Yong-jin Wang, Dong-ping Chen
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Accurate Theoretical Study of Chemical Reaction Dynamics
, 2008 I will present some of our recent work on theoretical studies of chemical reaction dynamics at a quantitative level which combines accurately constructed potential energy surfaces and quantum reactive scattering calculations. I will first introduce a new
张东辉, Dong Hui Zhang
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Inferring structure and parameters of stochastic reaction networks with logistic regression.
PLoS ONEIdentifying network structure and estimating reaction parameters remain central challenges in modeling chemical reaction networks. In this work, we develop likelihood-based methods that use multinomial logistic regression to infer both stoichiometries ...
Boseung Choi +2 more
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Reaction Networks for Interstellar Chemical Modelling: Improvements and Challenges
, 2018 We survey the current situation regarding chemical modelling of the synthesis of molecules in the interstellar medium. The present state of knowledge concerning the rate coefficients and their uncertainties for the major gas-phase processes-ion-neutral reactions, neutral-neutral reactions, radiative association, and dissociative recombination-is ...
Wakelam, V. +12 more
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