Interpretation of the Experimental Data on the Reduction Reaction of NO by CO on Rhodium by Monte Carlo Simulations and by Solving the Kinetic Equations of the Reaction Mechanism

2006 ◽  
Vol 110 (15) ◽  
pp. 7887-7897 ◽  
Author(s):  
Joaquín Cortés ◽  
Eliana Valencia
Keyword(s):  
Experimental Data ◽  
Monte Carlo ◽  
Reaction Mechanism ◽  
Monte Carlo Simulations ◽  
Kinetic Equations ◽  
Reduction Reaction

Reconciling multiphase reactivity of oleic acid with ozone using a kinetic flux model

2020 ◽  
Author(s):  
Coraline Mattei ◽  
Manabu Shiraiwa ◽  
Ulrich Pöschl ◽  
Thomas Berkemeier
Keyword(s):  
Experimental Data ◽  
Genetic Algorithm ◽  
Monte Carlo ◽  
Oleic Acid ◽  
Reaction Mechanism ◽  
Reactive Oxygen ◽  
Chem Phys ◽  
Data Sets ◽  
Layer Model ◽  
Bulk Chemistry

<p>The ozonolysis of oleic acid on aerosol particles has been extensively studied in the past and is often used as a benchmark reaction for the study of organic particle oxidation. However, to date, no single kinetic model has reconciled the vastly differing reactive uptake coefficients reported in the literature that were obtained at different oxidant concentrations, particle sizes and with various commonly used laboratory setups (single-particle trap, aerosol flow tube, and environmental chamber). We combine the kinetic multi-layer model of aerosol surface and bulk chemistry (KM-SUB, Shiraiwa et al. 2012) with the Monte Carlo Genetic Algorithm (MCGA, Berkemeier et al. 2017) to simultaneously describe nine experimental data sets with a single set of kinetic parameters. The KM-SUB model treats chemistry and mass transport of reactants and products in the gas and particle phases explicitly, based on molecular-level chemical and physical properties. The MCGA algorithm is a global optimization routine that aids in unbiased determination of these model parameters and can be used to assess parameter uncertainty. This methodology enables us to derive information from laboratory experiments using a “big data approach” by accounting for a large amount of data at the same time.</p><p>We show that a simple reaction mechanism including the surface and bulk ozonolysis of oleic acid only allows for the reconciliation of some of the data sets. An accurate description of the entire reaction system can only be accomplished if secondary chemistry is considered and present an extended reaction mechanism including reactive oxygen intermediates. The presence of reactive oxygen species on surfaces of particulate matter might play an important role in understanding aerosol surface phenomena, organic aerosol evolution, and their health effects.</p><p> </p><p>References</p><p>Berkemeier, T. et al.: Technical note: Monte Carlo genetic algorithm (MCGA) for model analysis of multiphase chemical kinetics to determine transport and reaction rate coefficients using multiple experimental data sets, Atmos. Chem. Phys., 17, 8021-8029, 2017.</p><p>Shiraiwa, M., Pfrang, C., and Pöschl, U.: 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, Atmos. Chem. Phys., 10, 3673-3691, 2010.</p>

scholarly journals FLUCTUATIONS OF SINGLE CONFINED ACTIN FILAMENTS

2007 ◽  
Vol 02 (02) ◽  
pp. 155-166 ◽  
Author(s):  
SARAH KÖSTER ◽  
HOLGER STARK ◽  
THOMAS PFOHL ◽  
JAN KIERFELD
Keyword(s):  
Experimental Data ◽  
Monte Carlo ◽  
Correlation Function ◽  
Monte Carlo Simulations ◽  
Actin Filaments ◽  
Persistence Length ◽  
Mesh Size ◽  
Thermal Fluctuations ◽  
Approximation Formula ◽  
Bending Rigidity

Thermal fluctuations of individual actin filaments confined in rectangular microchannels with dimensions similar to the mesh size of the cytoskeleton in eukaryotic cells are studied experimentally using fluorescence microscopy and theoretically by a combination of analytical methods and Monte Carlo simulations. Compared to freely fluctuating filaments, long filaments confined in narrow channels exhibit enhanced tangent correlations and a characteristic shape of their correlation function. The tangent correlation function is calculated analytically by approximating the confining geometry by a parabolic potential. This approximation is validated by Monte Carlo simulations. For the quantitative analysis of experimental data additional corrections for image analysis effects have to be included, for which we provide a modified analytical approximation formula which is corroborated by simulations. This allows us to obtain both the persistence length LP describing the bending rigidity of the polymer and the deflection length λ characterizing confinement effects from fits to the experimental data. Our results confirm the scaling relation λ ∝ d2/3 between the deflection length and the channel width d.

MONTE-CARLO SIMULATION OF MBE GROWTH OF GaAs ANALYSIS OF RHEED

1997 ◽  
Vol 04 (05) ◽  
pp. 869-872 ◽  
Author(s):  
P. J. VAN HALL ◽  
H. KÖKTEN ◽  
M. R. LEYS ◽  
M. BOSCH
Keyword(s):  
Experimental Data ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Slow Component ◽  
Mbe Growth ◽  
Partial Desorption

We have performed Monte-Carlo simulations of the growth of GaAs by MBE. We included in our calculations the anisotropy of the migration, the formation of As-and a partial desorption of the As. As an observable we calculated the RHEED signal of the specularly reflected electrons. The results have been compared with experimental data comprising both the damping of the oscillations and the recovery following a growth interrupt. The agreement between experiment and calculations is rather good. Moreover we could identify the mechanisms underlying the fast and the slow component of the recovery.

EP-1464: Flattening Filter Free phase space files: Comparison between Monte Carlo simulations and experimental data

2014 ◽  
Vol 111 ◽  
pp. S147
Author(s):  
M.F. Belosi ◽  
A. Fogliata ◽  
L. Brualla ◽  
J. Sempau ◽  
M. Rodriguez ◽  
...  
Keyword(s):  
Experimental Data ◽  
Monte Carlo ◽  
Phase Space ◽  
Monte Carlo Simulations ◽  
Flattening Filter Free ◽  
Flattening Filter
Sign in / Sign up

Export Citation Format

Share Document