scholarly journals Computational Design of Sensitized Combustion Chemistry Experiments

2021 ◽  
Vol 7 ◽  
Author(s):  
Cody Ising ◽  
Pedro Rodriguez ◽  
Daniel Lopez ◽  
Jeffrey Santner
Keyword(s):  
Shock Tube ◽  
Initial Conditions ◽  
Computational Design ◽  
Reaction Rates ◽  
Oxidation Reactions ◽  
Combustion Chemistry ◽  
Experimental Conditions ◽  
As Species ◽  
User Friendly

In combustion chemistry experiments, reaction rates are often extracted from complex experiments using detailed models. To aid in this process, experiments are performed such that measurable quantities, such as species concentrations, flame speed, and ignition delay, are sensitive to reaction rates of interest. In this work, a systematic method for determining such sensitized experimental conditions is demonstrated. An open-source python script was created using the Cantera module to simulate thousands of 0D and hundreds of 1D combustion chemistry experiments in parallel across a broad, user-defined range of mixture conditions. The results of the simulation are post-processed to normalize and compare sensitivity values among reactions and across initial conditions for time-varying and steady-state simulations, in order to determine the “most useful” experimental conditions. This software can be utilized by researchers as a fast, user-friendly screening tool to determine the thermodynamic and mixture parameters for an experimental campaign. We demonstrate this software through two case studies comparing results of the 0D script against a shock tube experiment and results of the 1D script against a spherical flame experiment. In the shock tube case study we present mixture conditions compared to those used in the literature to study H + O2 (+M)→HO2(+M). In the flame case study, we present mixture conditions compared to those in the literature to study formyl radical (HCO) decomposition and oxidation reactions. The systematically determined experimental conditions identified in the present work are similar to the conditions chosen in the literature.

scholarly journals Linking gas and particle ejection dynamics to boundary conditions in scaled shock-tube experiments

2021 ◽  
Vol 83 (8) ◽  
Author(s):  
Valeria Cigala ◽  
Ulrich Kueppers ◽  
Juan José Peña Fernández ◽  
Donald B. Dingwell
Keyword(s):  
Particle Size ◽  
Shock Tube ◽  
Initial Conditions ◽  
Volcanic Eruptions ◽  
Tube Length ◽  
Experimental Investigations ◽  
Clear Correlation ◽  
Angular Deviation ◽  
Dynamic Nature ◽  
Experimental Conditions

AbstractPredicting the onset, style and duration of explosive volcanic eruptions remains a great challenge. While the fundamental underlying processes are thought to be known, a clear correlation between eruptive features observable above Earth’s surface and conditions and properties in the immediate subsurface is far from complete. Furthermore, the highly dynamic nature and inaccessibility of explosive events means that progress in the field investigation of such events remains slow. Scaled experimental investigations represent an opportunity to study individual volcanic processes separately and, despite their highly dynamic nature, to quantify them systematically. Here, impulsively generated vertical gas-particle jets were generated using rapid decompression shock-tube experiments. The angular deviation from the vertical, defined as the “spreading angle”, has been quantified for gas and particles on both sides of the jets at different time steps using high-speed video analysis. The experimental variables investigated are 1) vent geometry, 2) tube length, 3) particle load, 4) particle size, and 5) temperature. Immediately prior to the first above-vent observations, gas expansion accommodates the initial gas overpressure. All experimental jets inevitably start with a particle-free gas phase (gas-only), which is typically clearly visible due to expansion-induced cooling and condensation. We record that the gas spreading angle is directly influenced by 1) vent geometry and 2) the duration of the initial gas-only phase. After some delay, whose length depends on the experimental conditions, the jet incorporates particles becoming a gas-particle jet. Below we quantify how our experimental conditions affect the temporal evolution of these two phases (gas-only and gas-particle) of each jet. As expected, the gas spreading angle is always at least as large as the particle spreading angle. The latter is positively correlated with particle load and negatively correlated with particle size. Such empirical experimentally derived relationships between the observable features of the gas-particle jets and known initial conditions can serve as input for the parameterisation of equivalent observations at active volcanoes, alleviating the circumstances where an a priori knowledge of magma textures and ascent rate, temperature and gas overpressure and/or the geometry of the shallow plumbing system is typically chronically lacking. The generation of experimental parameterisations raises the possibility that detailed field investigations on gas-particle jets at frequently erupting volcanoes might be used for elucidating subsurface parameters and their temporal variability, with all the implications that may have for better defining hazard assessment.

scholarly journals Single molecule tracking and analysis framework including theory-predicted parameter settings

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Timo Kuhn ◽  
Johannes Hettich ◽  
Rubina Davtyan ◽  
J. Christof M. Gebhardt
Keyword(s):  
Single Molecule ◽  
Spatial Information ◽  
Reaction Rates ◽  
Data Sets ◽  
Analysis Framework ◽  
Tracking Errors ◽  
Experimental Conditions ◽  
Single Molecule Tracking ◽  
External Software ◽  
User Friendly

AbstractImaging, tracking and analyzing individual biomolecules in living systems is a powerful technology to obtain quantitative kinetic and spatial information such as reaction rates, diffusion coefficients and localization maps. Common tracking tools often operate on single movies and require additional manual steps to analyze whole data sets or to compare different experimental conditions. We report a fast and comprehensive single molecule tracking and analysis framework (TrackIt) to simultaneously process several multi-movie data sets. A user-friendly GUI offers convenient tracking visualization, multiple state-of-the-art analysis procedures, display of results, and data im- and export at different levels to utilize external software tools. We applied our framework to quantify dissociation rates of a transcription factor in the nucleus and found that tracking errors, similar to fluorophore photobleaching, have to be considered for reliable analysis. Accordingly, we developed an algorithm, which accounts for both tracking losses and suggests optimized tracking parameters when evaluating reaction rates. Our versatile and extensible framework facilitates quantitative analysis of single molecule experiments at different experimental conditions.

scholarly journals Single molecule tracking and analysis framework including theory-predicted parameter settings

2020 ◽  
Author(s):  
Timo Kuhn ◽  
Johannes Hettich ◽  
J. Christof M. Gebhardt
Keyword(s):  
Single Molecule ◽  
Spatial Information ◽  
Reaction Rates ◽  
Data Sets ◽  
Analysis Framework ◽  
Tracking Errors ◽  
Experimental Conditions ◽  
Single Molecule Tracking ◽  
External Software ◽  
User Friendly

AbstractImaging, tracking and analyzing individual biomolecules in living systems is a powerful technology to obtain quantitative kinetic and spatial information such as reaction rates, diffusion coefficients and localization maps. Common tracking tools often operate on single movies and require additional manual steps to analyze whole data sets or to compare different experimental conditions. We report a fast and comprehensive single molecule tracking and analysis framework (TrackIt) to simultaneously process several multi-movie data sets. A user-friendly GUI offers convenient tracking visualization, multiple state-of-the-art analysis procedures, display of results, and data im- and export at different levels to utilize external software tools. We applied our framework to quantify dissociation rates of a transcription factor in the nucleus and found that tracking errors, similar to fluorophore photobleaching, have to be considered for reliable analysis. Accordingly, we developed an algorithm, which accounts for both tracking losses and suggests optimized tracking parameters when evaluating reaction rates. Our versatile and extensible framework facilitates quantitative analysis of single molecule experiments at different experimental conditions.

SEM analysis of the change in the reaction rates with deposit structures in the copper-iron cementation system

1978 ◽  
Vol 36 (1) ◽  
pp. 456-457
Author(s):  
V. Annamalai ◽  
L.E. Murr
Keyword(s):  
Structural Characteristics ◽  
Secondary Electron Emission ◽  
Copper Deposit ◽  
Reaction Rates ◽  
Sem Analysis ◽  
Experimental Conditions ◽  
Major Drawback ◽  
Emission Mode ◽  
Scrap Iron ◽  
Image Position

Economical recovery of copper metal from leach liquors has been carried out by the simple process of cementing copper onto a suitable substrate metal, such as scrap-iron, since the 16th century. The process has, however, a major drawback of consuming more iron than stoichiometrically needed by the reaction.Therefore, many research groups started looking into the process more closely. Though it is accepted that the structural characteristics of the resultant copper deposit cause changes in reaction rates for various experimental conditions, not many systems have been systematically investigated. This paper examines the deposit structures and the kinetic data, and explains the correlations between them.A simple cementation cell along with rotating discs of pure iron (99.9%) were employed in this study to obtain the kinetic results The resultant copper deposits were studied in a Hitachi Perkin-Elmer HHS-2R scanning electron microscope operated at 25kV in the secondary electron emission mode.

ESP corpus design: compilation of the Veterinary Nursing Medical Chart Corpus and the Veterinary Nursing Wordlist

Corpora ◽  
2020 ◽  
Vol 15 (2) ◽  
pp. 125-140
Author(s):  
Yukiko Ohashi ◽  
Noriaki Katagiri ◽  
Katsutoshi Oka ◽  
Michiko Hanada
Keyword(s):  
Word List ◽  
English For Specific Purposes ◽  
Regular Expressions ◽  
Annotation Scheme ◽  
Corpus Design ◽  
As Species ◽  
Lexical Items ◽  
Access To Data ◽  
General Service

This paper reports on two research results: ( 1) designing an English for Specific Purposes (esp) corpus architecture complete with annotations structured by regular expressions; and ( 2) a case study to test the design to cater for creating a specific vocabulary list using the compiled corpus. The first half of this study involved designing a precisely structured esp corpus from 190 veterinary medical charts with a hierarchy of the data. The data hierarchy in the corpus consists of document types, outline elements and inline elements, such as species and breed. Perl scripts extracted the data attached to veterinary-specific categories, and the extraction led to creating wordlists. The second part of the research tested the corpus mode, creating a list of commonly observed lexical items in veterinary medicine. The coverage rate of the wordlists by General Service List (gsl) and Academic Word List (awl) was tested, with the result that 66.4 percent of all lexical items appeared in gsl and awl, whereas 33.7 percent appeared in none of those lists. The corpus compilation procedures as well as the annotation scheme introduced in this study enable the compilation of specific corpora with explicit annotations, allowing teachers to have access to data required for creating esp classroom materials.

A Reinvestigation of the Deceptively Simple Reaction of Toluene with ●OH, and the Fate of the Benzyl Radical. I. a Combined Thermodynamic and Kinetic Study on the Competition Between ●OH Addition and Hydrogen Abstraction Reactions.

2019 ◽  
Author(s):  
Zoi Salta ◽  
Agnie M. Kosmas ◽  
Marc E. Segovia ◽  
Martina Kieninger ◽  
Oscar Ventura ◽  
...  
Keyword(s):  
Density Functional ◽  
Room Temperature ◽  
Hydrogen Abstraction ◽  
Reaction Rates ◽  
Composite Model ◽  
Alternative Mechanism ◽  
Radical Intermediate ◽  
Experimental Conditions ◽  
Methyl Group ◽  
Benzyl Radical

This work reports density functional and composite model chemistry calculations performed on the reactions of toluene with the hydroxyl radical. Both experimentally observed H-abstraction from the methyl group and possible additions to the phenyl ring were investigated. Reaction enthalpies and heights of the barriers suggest that H-abstraction is more favorable than ●OH addition to the ring. The calculated reaction rates at room temperature and the radical-intermediate product fractions support this view. This is somehow contradictory with the fact that, under most experimental conditions, cresols are observed in a larger concentration than benzaldehyde. Since the accepted mechanism for benzaldehyde formation involves H-abstraction, a contradiction arises that begs for an explanation. In this first part of our work we give the evidences that support the preference of hydrogen abstraction over ●OH addition and suggest an alternative mechanism which shows that cresols can actually arise also from the former reaction and not only from the latter.

A Reinvestigation of the Deceptively Simple Reaction of Toluene with ●OH, and the Fate of the Benzyl Radical. I. a Combined Thermodynamic and Kinetic Study on the Competition Between ●OH Addition and Hydrogen Abstraction Reactions.

2019 ◽  
Author(s):  
Zoi Salta ◽  
Agnie M. Kosmas ◽  
Marc E. Segovia ◽  
Martina Kieninger ◽  
Oscar Ventura ◽  
...  
Keyword(s):  
Density Functional ◽  
Room Temperature ◽  
Hydrogen Abstraction ◽  
Reaction Rates ◽  
Composite Model ◽  
Alternative Mechanism ◽  
Radical Intermediate ◽  
Experimental Conditions ◽  
Methyl Group ◽  
Benzyl Radical

This work reports density functional and composite model chemistry calculations performed on the reactions of toluene with the hydroxyl radical. Both experimentally observed H-abstraction from the methyl group and possible additions to the phenyl ring were investigated. Reaction enthalpies and heights of the barriers suggest that H-abstraction is more favorable than ●OH addition to the ring. The calculated reaction rates at room temperature and the radical-intermediate product fractions support this view. This is somehow contradictory with the fact that, under most experimental conditions, cresols are observed in a larger concentration than benzaldehyde. Since the accepted mechanism for benzaldehyde formation involves H-abstraction, a contradiction arises that begs for an explanation. In this first part of our work we give the evidences that support the preference of hydrogen abstraction over ●OH addition and suggest an alternative mechanism which shows that cresols can actually arise also from the former reaction and not only from the latter.

Optimales Layout einer Walderschliessung

2016 ◽  
Vol 167 (5) ◽  
pp. 294-301
Author(s):  
Leo Bont
Keyword(s):  
Road Network ◽  
Spatial Arrangement ◽  
Problem Situation ◽  
Optimal Layout ◽  
Forest Road ◽  
The Road ◽  
Network Cost ◽  
User Friendly ◽  
Short Time

Optimal layout of a forest road network The road network is the backbone of forest management. When creating or redesigning a forest road network, one important question is how to shape the layout, this means to fix the spatial arrangement and the dimensioning standard of the roads. We consider two kinds of layout problems. First, new forest road network in an area without any such development yet, and second, redesign of existing road network for actual requirements. For each problem situation, we will present a method that allows to detect automatically the optimal road and harvesting layout. The method aims to identify a road network that concurrently minimizes the harvesting cost, the road network cost (construction and maintenance) and the hauling cost over the entire life cycle. Ecological issues can be considered as well. The method will be presented and discussed with the help of two case studies. The main benefit of the application of optimization tools consists in an objective-based planning, which allows to check and compare different scenarios and objectives within a short time. The responses coming from the case study regions were highly positive: practitioners suggest to make those methods a standard practice and to further develop the prototype to a user-friendly expert software.

scholarly journals Glucuronides Hydrolysis by Intestinal Microbial β-Glucuronidases (GUS) Is Affected by Sampling, Enzyme Preparation, Buffer pH, and Species

Pharmaceutics ◽  
2021 ◽  
Vol 13 (7) ◽  
pp. 1043
Author(s):  
Christabel Ebuzoeme ◽  
Imoh Etim ◽  
Autumn Ikimi ◽  
Jamie Song ◽  
Ting Du ◽  
...  
Keyword(s):  
Enzyme Preparation ◽  
Reaction System ◽  
Reaction Rates ◽  
Experimental Conditions ◽  
Model Animal ◽  
Fresh Feces ◽  
Time Buffer ◽  
Exogenous Compounds ◽  
Activity Loss ◽  
The Impact

Glucuronides hydrolysis by intestinal microbial β-Glucuronidases (GUS) is an important procedure for many endogenous and exogenous compounds. The purpose of this study is to determine the impact of experimental conditions on glucuronide hydrolysis by intestinal microbial GUS. Standard probe 4-Nitrophenyl β-D-glucopyranoside (pNPG) and a natural glucuronide wogonoside were used as the model compounds. Feces collection time, buffer conditions, interindividual, and species variations were evaluated by incubating the substrates with enzymes. The relative reaction activity of pNPG, reaction rates, and reaction kinetics for wogonoside were calculated. Fresh feces showed the highest hydrolysis activities. Sonication increased total protein yield during enzyme preparation. The pH of the reaction system increased the activity in 0.69–1.32-fold, 2.9–12.9-fold, and 0.28–1.56-fold for mouse, rat, and human at three different concentrations of wogonoside, respectively. The Vmax for wogonoside hydrolysis was 2.37 ± 0.06, 4.48 ± 0.11, and 5.17 ± 0.16 μmol/min/mg and Km was 6.51 ± 0.71, 3.04 ± 0.34, and 0.34 ± 0.047 μM for mouse, rat, and human, respectively. The inter-individual difference was significant (4–6-fold) using inbred rats as the model animal. Fresh feces should be used to avoid activity loss and sonication should be utilized in enzyme preparation to increase hydrolysis activity. The buffer pH should be appropriate according to the species. Inter-individual and species variations were significant.

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