A5042649127- Advanced Combustion Engine Technologies
- Combustion and flame dynamics
- Catalytic Processes in Materials Science
- Thermochemical Biomass Conversion Processes
- Heat transfer and supercritical fluids
- Biodiesel Production and Applications
- Atmospheric chemistry and aerosols
- Catalysis and Oxidation Reactions
- Combustion and Detonation Processes
- Thermal and Kinetic Analysis
- Advanced Chemical Physics Studies
- Polymer crystallization and properties
- Vehicle emissions and performance
- Chemical Reactions and Mechanisms
- Free Radicals and Antioxidants
- Chemical Thermodynamics and Molecular Structure
- Recycling and Waste Management Techniques
- Energetic Materials and Combustion
- Advanced Polymer Synthesis and Characterization
- Scientific Computing and Data Management
- Fiber-reinforced polymer composites
- Phase Equilibria and Thermodynamics
- Rocket and propulsion systems research
- Diamond and Carbon-based Materials Research
- Zeolite Catalysis and Synthesis
Politecnico di Milano
2016-2025
Mylan (South Africa)
2018-2020
Mylan (Switzerland)
2018
Tecnologia Energia Ambiente Materiali (Italy)
2018
ABSTRACT The kinetic modeling of the pyrolysis and combustion liquid transportation fuels is a very complex task for two different reasons: challenging characterization mixture several hydrocarbon isomers complexity oxidation mechanisms large oxygenated molecules. While surrogate mixtures reference components allow to tackle first difficulty, behavior mostly overcome by reducing total number involved species adopting lumping approach. After investigation (gasoline, kerosene, diesel fuels),...
The development of processes with near-zero emissions such as MILD, flameless, and OXY-fuel combustion are great interest in various energy scenarios. assessment design new burners to meet demands pollution reduction strongly depends on an accurate description the chemistry involved process. main outcome this study is collection review a vast amount experimental data MILD methane that have been reported recent years, together thorough kinetic analysis identify aspects mechanism requires...
The primary objective of the present work is to collect and review vast amount experimental data on rich laminar premixed flames hydrocarbon fuels reported in recent years, analyze them by using a detailed kinetic mechanism, identifying aspects mechanism PAH soot formation requiring further revisions. assessment was hierarchically conducted, with progressive extension core C0–C2 NUIG up CRECK formation. This here adopted evaluate extensive collected. Therefore, it provides guideline, useful...
The low- and high-temperature oxidation mechanisms of n-heptane have been extensively studied in recent past literature because its importance as a primary reference fuel. Recent advanced analytical methods allowed for the identification several intermediate oxygenated species at very low-temperature conditions jet-stirred reactors. On these bases, new classes successive reactions involving hydroperoxide species, already discussed propane n-butane oxidation, were included mechanism...
A priori rate predictions for gas phase reactions have undergone a gradual but dramatic transformation, with current often rivaling the accuracy of best available experimental data. The utility such kinetic would be greatly magnified if they could more readily implemented large numbers systems. Here, we report development new computational environment, namely, EStokTP, that reduces human effort involved in prediction single channel essentially to specification methodology employed. code can...
Alkylated aromatics constitute a significant fraction of the components commonly found in commercial fuels. Toluene is typically considered as reference fuel. Together with n-heptane and iso-octane, it allows for realistic emulations behavior real fuels by means surrogate mixture formulations. Moreover, key precursor formation poly-aromatic hydrocarbons, which are relevance to understanding soot growth oxidation mechanisms. In this study POLIMI kinetic model first updated based on literature...
In this work, we propose a novel data-driven approach for detailed kinetic mechanisms optimization. The is founded on curve matching-based objective function and includes methodology the optimisation of pressure-dependent reactions via logarithmic interpolation (PLOG format). order to highlight advantages new formulation function, comparison with L1 L2 norm performed. selection impactful carried out by introducing Cumulative Impact Function (CIF), while an Evolutionary Algorithm (EA) adopted...
There is an increasing demand for kinetic models of surrogate components to predict the combustion and emissions real fuels. In this paper, a new fuel mechanism, C3MechV3.3, proposed by Computational Chemistry Consortium (C3). This mechanism constructed based on C0 – C4 core with important species interest in complex surrogates such as hexane isomers, n-heptane, iso-octane, nC8 nC12 linear alkanes well polycyclic aromatic hydrocarbons (PAHs) NOx pollutants. model consists latest chemistry...
A comprehensive kinetic model for the pyrolysis and combustion of substituted phenolic species, key components fast bio-oils.
The gas phase reactivity of acetic acid was investigated combining first principle calculations with kinetic simulations. Rate constants for the unimolecular decomposition were determined integrating 1D master equation over a Potential Energy Surface (PES) at M06-2X/aug-cc-pVTZ level. Energies computed CCSD(T)/aug-cc-pVTZ level using basis set size correction factor DF-MP2/aug-cc-pVQZ Three channels considered: CO2 + CH4, CH2CO H2O, and CH3 COOH. in 700–2100 K 0.1–100 atm temperature...
This work aims at comparing and highlighting the main reaction pathways characterizing combustion behavior of oxygenated fuels. Ethanol heavier alcohols are already viable biofuels, despite some concern about their aldehydes ketones emissions. Recently, potential 2-butanone (methyl ethyl ketone, MEK) as anti-knocking fuel was investigated engine-relevant conditions. Moving from methyl butanoate (MB), long-chain fatty acid esters largely considered used biodiesels, mainly in Europe. Starting...
The reactivity of phenol is utmost importance in combustion systems.
Thermal pyrolysis of hydrocarbons is a promising solution for the industrial production hydrogen and valuable carbon materials. Pyrolysis reactor design scale up strongly benefit from predictive chemical kinetic models capable to comprehensively describe reactivity in gas phase, including undesirable formation amorphous (i.e., soot), as well solid deposition mechanism. In this work, methodology determination rate constants heterogeneous growth pyrocarbon deposit by means theory-based...