Papers by Matteo Pelucchi
Master equation lumping for multi-well potential energy surfaces: A bridge between ab initio based rate constant calculations and large kinetic mechanisms
Chemical Engineering Journal, 2021
Dimethyl ether oxidation analyzed in a given flow reactor: Experimental and modeling uncertainties
Combustion and Flame
Evaluation of Polycyclic Aromatic Hydrocarbon Formation in Counterflow Diffusion Flames
Polycyclic aromatic hydrocarbons (PAHs) have been heralded as mutagenic and carcinogenic substanc... more Polycyclic aromatic hydrocarbons (PAHs) have been heralded as mutagenic and carcinogenic substances and currently,<br> their emissions are subject to regulatory control due to recently imposed stricter environmental regulations.<br> Hence, it has become necessary to have a detailed understanding of their chemistry. In this work, a short review of the<br> available PAH relevant counterflow diffusion flame datasets is presented. Following that, the reliability of four widely<br> used PAH mechanisms and the revised PAH mechanism, within the scope of this work, is assessed by validating them<br> against these collected experimental datasets. The formation of the first aromatic ring is investigated based on the<br> performed reaction path analyses. The results show that the dominant reaction pathways for the formation of benzene<br> are "even carbon atom" pathways (H-abstraction acetylene addition) and "odd carbon atom" pathwa...
The gas-phase oxidation of benzaldehyde has been investigated in a jet-stirred reactor. Benzaldeh... more The gas-phase oxidation of benzaldehyde has been investigated in a jet-stirred reactor. Benzaldehyde is an aromatic aldehyde commonly considered in bio-oils surrogates or in the oxidation of fuels such as toluene. However, its oxidation has never been previously investigated experimentally and no product formation profiles were reported in the few pyrolysis studies. In this study 48 species, mainly CO, CO2 and phenol were detected using gas chromatography, which indicate a rapid formation of phenyl radicals. This was confirmed by a kinetic analysis performed using the current version of the CRECK kinetic model, in which reactions have been updated. Introduction Benzaldehyde is the lightest aromatic aldehyde and is one of the major intermediates in the combustion and atmospheric oxidation of benzyl radical [1]. For this reason, its formation and consumption are accounted for in detailed kinetic models for the combustion of toluene and heavier aromatic compounds (e.g. [2–4]). Furtherm...
A new detailed kinetic model for surrogate fuels: C3MechV3.3
Applications in Energy and Combustion Science
Repositories for scientific and scholarly data are valuable resources to share, search, and reuse... more Repositories for scientific and scholarly data are valuable resources to share, search, and reuse data by the community. Such repositories are essential in data-driven research based on experimental data. In this paper we focus on the case of combustion kinetic modeling, where the goal is to design models typically validated by means of comparisons with a large number of experiments.
Kinetic modeling of a standard jet fuel oxidation in a flow reactor
The oxidation of methane doped with ammonia was experimentally and theoretically studied in order... more The oxidation of methane doped with ammonia was experimentally and theoretically studied in order to better understand the interactions between these two molecules in combustion processes fed with biogas. Experiments were carried out in a jet-stirred reactor. Several diagnostics were used to quantify reaction products: gas chromatograph for carbon containing species, a NOx analyzer for NO and NO2, and continuous-wave cavity ring-down spectroscopy for ammonia. Experimental data were satisfactorily compared with data computed using a model developed by Politecnico di Milano.
Ignition delay times (IDTs) of the oxygenated aromatic hydrocarbons (OAHCs) anisole (C6H5OCH3) an... more Ignition delay times (IDTs) of the oxygenated aromatic hydrocarbons (OAHCs) anisole (C6H5OCH3) and phenol (C6H5OH) and the analogues non-oxygenated aromatic hydrocarbons (AHCs) toluene (C6H5CH3) and benzene (C6H6) have been measured in the PCFC rapid compression machine (RCM) at stoichiometric, fuel-in-air conditions. With the two targeted compression pressures () of 1 and 2 MPa a temperature range of 870 to 1100 K was covered. The IDTs of all four molecules revealed an Arrhenius behavior. The different reactivity can be ranked as the following, starting with the lowest reactivity: benzene < toluene < phenol < anisole. Literature available models containing anisole and phenol have been used to simulate the IDTs of this study highlighting discrepancies in both, model to experiment and model to model accordance. Finally, the CRECK mechanism was used to conduct rate-of-production (ROP) and sensitivity analysis to gain insight into the combustion of OAHCs and highlight interconnections and shortcomings of OAHCs.
Fast biomass pyrolysis is an effective process to produce bio-oils thus allowing to partially rep... more Fast biomass pyrolysis is an effective process to produce bio-oils thus allowing to partially replace nonrenewable fossil fuels. Bio-oils are complex mixtures with a great amount of large oxygenated organic species, such as substituted phenolic components. Although experimental and kinetic modeling studies of phenol and anisole pyrolysis and combustion are available in the literature, only a minor attention has been devoted to kinetic mechanisms of substituted phenolic species, such as catechol and guaiacol. Multiple substitutions on aromatic ring can originate proximity effects and thus significantly modify bond energies, consequently affecting reaction pathways. Careful evaluations of bond dissociation energies and reference kinetic parameters, based on theoretical computations, are first performed. Guaiacol and catechol pyrolysis and combustion reactions are then compared with the corresponding phenol and anisole mechanisms. This kinetic study allows to identify some preliminary ...
Theoretical and kinetic modeling study of chloromethane (CH 3 Cl) pyrolysis and oxidation
http://creckmodeling.chem.polimi.it CRECK Modeling Lab Chemical Reaction Engineering and Chemical... more http://creckmodeling.chem.polimi.it CRECK Modeling Lab Chemical Reaction Engineering and Chemical Kinetics http://creckmodeling.chem.polimi.it Motivations Cycloalkanes represent an important family of compounds contained in real fuels. Among them, decalin is commonly used as a reference component in diesel and fuel surrogates to represent the naphthenic portion of the target fuel. In this comprehensive study we approached the kinetic modeling of decalin, focusing on its ignition and speciation behavior in a broad range of conditions. A semidetailed model for the pyrolysis and oxidation of decalin developed at Politecnico di Milano was extensively revisited and validated against literature data and new experiments from shock tubes, rapid compression machine and stirred reactors. New speciation data, ranging from pyrolytic to lean oxidation conditions, were collected at CNRS-Université de Lorraine in a jet-stirred reactor facility, providing valuable information about the high temperature selectivity of decalin conversion at long residence times. The resulting model provides an effective tool for simulating the reactivity of decalin in a wide range of conditions and applications.
Addressing the complexity of combustion kinetics: Data management and automatic model validation
Computer Aided Chemical Engineering
Abstract The steadily increasing amount of experimental data produced in combustion science allow... more Abstract The steadily increasing amount of experimental data produced in combustion science allows kinetic modelers to develop more and more accurate detailed mechanisms of hydrocarbon and oxygenated fuels pyrolysis and oxidation, as well as pollutants formation. Nevertheless, it poses a twofold issue: firstly, the management of a growing pool of datasets and related sources needs to be properly structured, in order to ensure reliability and ease its use, also according to recent governmental policies; secondly, it makes the validation step a potential bottleneck in terms of time and reliability, because of its typically manual, and subjective, nature. In this chapter, both of these topics are addressed: needs and recent initiatives undertaken by private and public entities are discussed, and novel frameworks to tackle both issues are presented and briefly validated.
The influence of ammonia on the laminar burning velocities of methylcyclohexane and toluene: An experimental and kinetic modeling study
Combustion and Flame
Energy & Fuels
The influence of the main process parameters on the oscillatory behavior of methane oxidation was... more The influence of the main process parameters on the oscillatory behavior of methane oxidation was analyzed in conditions relevant for low-temperature combustion processes. The investigation was performed by means of direct comparisons between experimental measurements realized in two jet-stirred flow reactors used at atmospheric pressure. With the operating conditions of the two systems coupled, wide ranges of the inlet temperature (790−1225 K), equivalence ratio (0.5 < Φ < 1.5), methane mole fraction (X CH 4 from 0.01 to 0.05), bath gases (i.e., He, N 2 , CO 2 , or H 2 O) and different overall mixture dilution levels were exploited in relation to the identification of oscillatory regimes. Although the reference systems mainly differ in thermal conditions (i.e., heat exchange to the surroundings), temperature measurements suggested that the oscillatory phenomena occurred when the system working temperature accessed a well-identifiable temperature range. Experimental results were simulated by means of a detailed kinetic scheme and commercial codes developed for complex chemistry processes. Simulations were also extended considering systems with different heat losses to the surroundings, thus passing from adiabatic to isothermal systems. Results highlighted the kinetic nature of the dynamic behavior. Because predictions were consistent with experimental tests, further numerical analyses were realized to identify the kinetics responsible for the establishment of oscillatory phenomena. Temperature oscillations were predicted for a significant reactor working temperature range, where oxidation and recombination kinetic routes, involving carbon C 1−2 species as well as reactions of the H 2 /O 2 sub-scheme, become competitive, thus boosting limit cycle behaviors. Oscillatory phenomena cease when the system working temperatures exceed characteristic threshold values with the promotion of faster oxidation routes that diminish the inhibiting effects of recombination reactions.
Curve matching, a generalized framework for models/experiments comparison: An application to n- heptane combustion kinetic mechanisms
Combustion and Flame
Abstract The increasing number of experimental data, accurate thermodynamic and reaction rate par... more Abstract The increasing number of experimental data, accurate thermodynamic and reaction rate parameters drive the extension, revision, and update of large size kinetic mechanisms. Despite these detailed mechanisms (i.e. the models) generally allow good predictive capabilities, their management and update are critical. The usual validation procedure of a kinetic scheme consists in graphically comparing numerical simulations with the widest set of experimental data, with the goal of proving the model predictive capabilities over a broad range of temperature, pressure, and dilution conditions. At every iteration the model needs to be automatically evaluated through a quantitative methodology, without relying upon a standard graphical visualization. This work aims at proposing a method, named Curve Matching (CM), to evaluate the agreement between models and experimental data. The approach relies on the transformation of discrete experimental data and the relative numerical predictions in two different continuous functions. In this way, CM allows not only to compare the errors (i.e. the differences between the experimental and calculated values), but also the shapes of the measured and numerical curves (i.e. their first derivatives) and possible shifts along the x -axis. These features allow to overcome the limitations of Sum of Squared Error based methods. The present approach is discussed by means of a few models/experiment comparisons in ideal reactors and laminar flames. Due to the large number of both experimental data and kinetic mechanisms available in the literature, n-heptane was selected as the test fuel.
Combustion and Flame, 2016
Highlights • Activation energy increases linearly with the stability of the abstracting carbon • ... more Highlights • Activation energy increases linearly with the stability of the abstracting carbon • Same trend is found on monolayer and multilayer graphene • A correction factor is proposed to extend investigation to gas phase reactions
P41 Endoscopic management of a symptomatic ileal lipoma facilitated by saline-immersion therapeutic endoscopy at double-balloon enteroscopy
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Polycyclic Aromatic Hydrocarbons Evolution and Interactions with Soot Particles During Fuel Surrogate Combustion: A Rate Rule-Based Kinetic Model
SAE Technical Paper Series
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Papers by Matteo Pelucchi