Pyrolysis of Acetylene for Vacuum Carburizing of Steel: Modeling with Detailed Kinetics

2009 ◽  
Vol 7 (1) ◽  
Author(s):  
Rafi U Khan ◽  
Dominic Buchholz ◽  
Frank Graf ◽  
Rainer Reimert
Keyword(s):  
Sensitivity Analysis ◽  
Gas Chromatography ◽  
Reaction Mechanism ◽  
Flow Analysis ◽  
Reactor System ◽  
Vacuum Carburizing ◽  
Detailed Reaction Mechanism ◽  
Detailed Kinetics

Acetylene was pyrolyzed in a thermogravimetric reactor system under the vacuum carburizing conditions of steel. The products of pyrolysis were collected and analyzed by gas chromatography. The reactor was numerically simulated by using a detailed reaction mechanism. Sensitivity analysis and reaction flow analysis was performed under the investigated conditions to identify important reaction steps. The comparison of experimental and modeling results is discussed in this paper.

PAHs Formation Routes in the n-Heptane Laminar Flow Premixed Flame

2013 ◽  
Vol 361-363 ◽  
pp. 1062-1066
Author(s):  
Yun Peng Zhang ◽  
Xiang Yang Wei ◽  
Xing Huang ◽  
Bei Jing Zhong
Keyword(s):  
Reaction Mechanism ◽  
Laminar Flow ◽  
Flow Analysis ◽  
Numerical Results ◽  
Premixed Flame ◽  
Analysis Method ◽  
Reaction Products ◽  
Elementary Reactions ◽  
Detailed Reaction Mechanism ◽  
Good Agreement

A detailed reaction mechanism is adopted to simulate n-heptane laminar premixed flame in this paper. The reaction mechanism comprises 108 components and 572 elementary reactions. The main reactants (O2,n-C7H16), reaction products (CO2,CO,H2,H2O), intermediate products (CH4, C2H4, C2H2, C3Hx) and the concentration distribution of PAHs in the flame are analyzed in the numerical method. The numerical results are in good agreement with the experimental results, which states that the mechanism can predict PAHs in the n-heptane flame. In this paper, the sensitivity and reaction flow analysis method is used to analyze the numerical results and the PAHs formation routes in n-heptane laminar flow premixed flame are obtained.

Large eddy simulation of multi-regime burner: a reaction mechanism sensitivity analysis

2022 ◽  
Author(s):  
Lorenzo Angelilli ◽  
Pietro Paolo Ciottoli ◽  
Francisco E. Hernandez Perez ◽  
Mauro Valorani ◽  
Hong G. Im ◽  
...  
Keyword(s):  
Sensitivity Analysis ◽  
Reaction Mechanism ◽  
Large Eddy Simulation ◽  
Eddy Simulation ◽  
Large Eddy

A Decision-support System for Recycling of Residents’ Waste Plastics in China Based on Material Flow Analysis and Life Cycle Assessment

2021 ◽  
Author(s):  
MANZHI LIU ◽  
Jixin Wen ◽  
Linlin Zhang ◽  
Jixin Wu ◽  
Xiaotao Yang ◽  
...  
Keyword(s):  
Sensitivity Analysis ◽  
Life Cycle Assessment ◽  
Carbon Emissions ◽  
Material Flow ◽  
Emission Reduction ◽  
Flow Analysis ◽  
Material Flow Analysis ◽  
Waste Plastics ◽  
Plastics Recycling ◽  
Waste Plastics Recycling

Abstract Recycling waste plastics is one of the important ways to save petroleum resources and reduce carbon emissions. However, the current recycling rate of waste plastics is still low. Material flow analysis can help determine the flow of waste plastics, and life cycle assessment (LCA) can be used to quantify environmental impacts. The present study integrates these two methods into the model construction of the residents’ waste plastics recycling decision-support system. This model construction is followed by sensitivity analysis of the relevant parameters affecting the performance of the waste plastics recycling system. Finally, present study forecasts the recycling system’s performance and environmental impacts by setting four optimization scenarios based on sensitivity analysis. The results show that in 2019, A total of 8.39 million tons of high-end applications were recovered, carbon emissions during the recycling process were 34.9 million tons, and dioxin emissions were 316.11 g TEQ, with a total emission reduction of 24.47 million tons of CO2 compared to the original production. In the scenario of comprehensive improvement, in 2035, the recycling volume of high-end applications will rise to 33.96 million tons, the carbon emissions will rise to 64.73 million tons, the dioxin emissions will drop to 165.98 g TEQ, and the carbon emission reduction will rise to 99.06 million tons. This research has a certain guiding role for policy makers to formulate industry norms and related policies for waste plastic recycling.

scholarly journals Unprecedented η3-Coordination and Functionalization of the 2-Phosphaethynthiolate Anion at Lanthanum(III)

2021 ◽  
Author(s):  
Fabian A. Watt ◽  
Lukas Burkhardt ◽  
Roland Schoch ◽  
Stefan Mitzinger ◽  
Matthias Bauer ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Dft Calculations ◽  
Coordination Mode ◽  
Quantum Mechanical ◽  
Structural Comparison ◽  
Anion Complex ◽  
Steric Factors ◽  
Group 15 ◽  
Detailed Reaction Mechanism ◽  
The Ideal

We present the unprecedented <i>η</i>3-coordination of the 2-phosphaethynthiolate anion in the complex (PN)<sub>2</sub>La(SCP) (<b>2</b>) [PN = N-(2-(diisopropylphosphanyl)-4-methylphenyl)-2,4,6-trimethylanilide)]. Structural comparison with dinuclear thiocyanate bridged (PN)<sub>2</sub>La(<i>μ</i>-1,3-SCN)<sub>2</sub>La(PN)<sub>2</sub> (<b>3</b>) and azide bridged (PN)<sub>2</sub>La(<i>μ</i>-1,3-N3)<sub>2</sub>La(PN)<sub>2</sub> (<b>4</b>) complexes indicates that the [SCP]<sup>–</sup> coordination mode is mainly governed by electronic, rather than steric factors. Quantum mechanical investigations reveal large contributions of the antibonding π-orbital of the [SCP]<sup>–</sup> ligand to the LUMO of complex <b>2</b>, rendering it the ideal precursor for the first functionalization of the [SCP]<sup>–</sup> anion. Complex <b>2</b> was therefore reacted with CAACs which induced a selective rearrangement of the [SCP]<sup>–</sup> ligand to form the first CAAC stabilized group 15 – group 16 fulminate-type complexes (PN)<sub>2</sub>La{SPC(<sup>R</sup>CAAC)} (<b>5a,b</b>) (R = Ad, Me). A detailed reaction mechanism for the SCP to SPC isomerization is proposed based on DFT calculations.

Quantum interference in the mechanism of H + LiH+ → H2 + Li+ reaction dynamics

2021 ◽  
Author(s):  
Jayakrushna Sahoo ◽  
Ajay Mohan Singh Rawat ◽  
Susanta Mahapatra
Keyword(s):  
Reaction Mechanism ◽  
Wave Packet ◽  
Quantum Interference ◽  
Reaction Dynamics ◽  
Time Dependent ◽  
Detailed Reaction Mechanism

In this work, the detailed reaction mechanism of the astrochemically relevant exoergic and barrierless, H + LiH+ → H2 + Li+ , reaction is investigated by both time-dependent wave packet...

Catalytic polymerization of naphthalene by HF/BF3 super acid: an ab initio density functional theory study

2018 ◽  
Vol 20 (36) ◽  
pp. 23311-23319 ◽  
Author(s):  
Po-Yu Yang ◽  
Hsing-Yin Chen ◽  
Shin-Pon Ju ◽  
Chia-Lin Chang ◽  
Gao-Shee Leu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Catalytic Polymerization ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Detailed Reaction Mechanism ◽  
Super Acid

The detailed reaction mechanism of naphthalene catalytic polymerization by HF/BF3 has been investigated by DFT calculations and the directionality of the naphthalene-derived mesophase molecule has been explained.

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