Scaling limits of spatial compartment models for chemical reaction networks
, 2015 We study the effects of fast spatial movement of molecules on the dynamics of chemical species in a spatially heterogeneous chemical reaction network using a compartment model. The reaction networks we consider are either single- or multi-scale.
Pfaffelhuber, Peter, Popovic, Lea
core +1 more source
The importance of chemical mechanisms in sonochemical modelling
Ultrasonics Sonochemistry, 2022 A state-of-the-art chemical mechanism is introduced to properly describe chemical processes inside a harmonically excited spherical bubble placed in water and saturated with oxygen.
Csanád Kalmár +4 more
doaj +1 more source
Mesoscopic modeling of stochastic reaction-diffusion kinetics in the subdiffusive regime
, 2015 Subdiffusion has been proposed as an explanation of various kinetic phenomena inside living cells. In order to fascilitate large-scale computational studies of subdiffusive chemical processes, we extend a recently suggested mesoscopic model of ...
Blanc, Emilie +3 more
core +1 more source
Evaluation of in-situ shrinkage and expansion properties of polymer composite materials for adhesive anchor systems by a novel approach based on digital image correlation [PDF]
, 2019 The curing reaction of thermosetting resins is associated with chemical shrinkage which is overlapped with thermal expansion as a result of the exothermal enthalpy. Final material properties of the polymer are determined by this critical process.
Lichtenegger, Helga C. +5 more
core +1 more source
Reaction rate in an evanescent random walkers system [PDF]
Papers in Physics, 2015 Diffusion mediated reaction models are particularly ubiquitous in the description of physical, chemical or biological processes. The random walk schema is a useful tool for formulating these models.
Miguel A. Ré, Natalia C. Bustos
doaj +1 more source
Applied Sciences, 2023 This paper presents a novel approach to predicting esterification procedures in organic chemistry by employing generative large language models (LLMs) to interpret and translate SMILES molecular notation into detailed procedural texts of synthesis ...
Mantas Vaškevičius +2 more
doaj +1 more source
Kinetic multi-layer model of aerosol surface and bulk chemistry (KM-SUB): the influence of interfacial transport and bulk diffusion on the oxidation of oleic acid by ozone [PDF]
, 2010 We present a novel kinetic multi-layer model that explicitly resolves mass transport and chemical reaction at the surface and in the bulk of aerosol particles (KM-SUB). The model is based on the PRA framework of gas–particle interactions (P¨oschl et al.
Pfrang, C., Poschl, U., Shiraiwa, M.
core +2 more sources
Chemical reaction mechanisms and models of energetic materials: A perspective
Energetic Materials FrontiersEnergetic materials (EMs) are a kind of metastable functional materials with certain potential barriers, overcoming which can quickly release the energy stored in EMs.
Li Meng +4 more
doaj +1 more source
Asymptotic analysis of multiscale approximations to reaction networks
, 2006 A reaction network is a chemical system involving multiple reactions and chemical species. Stochastic models of such networks treat the system as a continuous time Markov chain on the number of molecules of each species with reactions as possible ...
Ball, Karen +3 more
core +3 more sources
FEBS Letters, EarlyView.Fluorescent probes allow dynamic visualization of phosphoinositides in living cells (left), whereas mass spectrometry provides high‐sensitivity, isomer‐resolved quantitation (right). Their synergistic use captures complementary aspects of lipid signaling. This review illustrates how these approaches reveal the spatiotemporal regulation and quantitative
Hiroaki Kajiho +3 more
wiley +1 more source