A5079190381- Advanced Combustion Engine Technologies
- Catalytic Processes in Materials Science
- Atmospheric chemistry and aerosols
- Combustion and flame dynamics
- Catalysis and Oxidation Reactions
- Advanced Chemical Physics Studies
- Thermochemical Biomass Conversion Processes
- Biodiesel Production and Applications
- Heat transfer and supercritical fluids
- Free Radicals and Antioxidants
- High-pressure geophysics and materials
- Polymer crystallization and properties
- Chemical Thermodynamics and Molecular Structure
- Diamond and Carbon-based Materials Research
- Chemical Reactions and Mechanisms
- Thermal and Kinetic Analysis
- Fiber-reinforced polymer composites
- Analytical Chemistry and Chromatography
- Industrial Gas Emission Control
- Quantum, superfluid, helium dynamics
- Graphene research and applications
- Various Chemistry Research Topics
- Machine Learning in Materials Science
- Vacuum and Plasma Arcs
- Electronic and Structural Properties of Oxides
Politecnico di Milano
2019-2024
Argonne National Laboratory
2022
Mylan (South Africa)
2020
King Abdullah University of Science and Technology
2017
Abstract “Nonfullerene” acceptors are proving effective in bulk heterojunction (BHJ) solar cells when paired with selected polymer donors. However, the principles that guide selection of adequate donors for high‐efficiency BHJ nonfullerene remain a matter some debate and, while main‐chain substitutions may have direct influence on donor–acceptor interplay, those effects should be examined and correlated device performance patterns. This report examines set wide‐bandgap donor analogues...
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...
The reactivity of phenol is utmost importance in combustion systems.
Benzaldehyde is an aromatic aldehyde commonly considered in bio-oil surrogate formulation, and important intermediate the oxidation of other reference fuels such as toluene. However, its has never been previously investigated experimentally no product formation profiles were reported very limited pyrolysis studies available literature. In this study, gas-phase benzaldehyde was a jet-stirred reactor. 48 species detected using gas chromatography, mainly CO, CO2 phenol. The CO phenol indicates...
Recent work in combustion and atmospheric chemistry has revealed cases which diastereomers must be distinguished to accurately model a reacting flow. This paper presents an open-source framework for introducing such stereoisomer resolution into kinetic mechanism. We detail our definitions algorithms labeling enumerating the stereoisomers of molecule then generalize system describe transition state (TS) reaction. allows stereospecific enumeration reactants products while accounting "fleeting"...
The extent of intersystem crossing in the O(3P) + C6H6 reaction, a prototypical system for spin-forbidden reactions oxygenated aromatic molecules, is theoretically evaluated first time. Calculations are performed using nonadiabatic transition-state theory coupled with stochastic master equation simulations and Landau–Zener theory. It found that dominant pathways connect T2 S0 potential energy surfaces through at least two distinct minimum-energy points. calculated channel-specific rate...
Information on the detailed mechanism and dynamics (primary products, branching fractions (BFs), channel specific rate constants as a function of temperature) for many important combustion reactions O(3P) with unsaturated hydrocarbons is still lacking. We report synergistic experimental/theoretical studies + 1-C4H8 (1-butene) reaction by combining crossed molecular beam (CMB) experiments soft electron ionization mass-spectrometric detection time-of-flight analysis at 10.5 kcal/mol collision...
Understanding the reactivities of methylcyclopentadiene and methylcyclopentadienyl radical is important in order to improve our comprehension chemical kinetics leading formation, decomposition, growth first aromatic ring, as it has been shown that five-membered-ring species are intermediates reaction species. In this work, rate constants some key H-abstraction reactions from produce formation fulvene benzene latter theoretically determined. Rate evaluated using ab initio transition state...
Hydrogen radical attacks and subsequent hydrogen migrations are considered to play an important role in the atomic-scale mechanisms of diamond chemical vapour deposition growth. We perform a comprehensive analysis reactions involving H-radical vacancies on H-passivated surfaces exposed radical-rich atmosphere. By means first principles calculations -- density functional theory climbing image nudged elastic band method transition states related these identified characterised. In addition,...
Abstract Stereochemical effects significantly influence chemical processes, yet it is not well understood if they are a leading source of uncertainty in combustion modeling. Stereochemistry influences model (i) at the earliest stage its construction when mapping reaction network, (ii) computation individual thermochemical and rate parameters, (iii) prediction observables. The present work reviews importance enumerating stereochemical species reactions each these steps. Further, analyzes...
The growing attention towards biomass and biomass-derived fuels for transportation, energy production, forest fire prevention, safety applications stimulated significant research activities focused on understanding the chemical kinetics of oxygenated aromatic hydrocarbons, which represent important reference components biofuels. This motivates current investigation ignition behavior benzyl alcohol, benzaldehyde, phenol, exhibit intertwined reaction pathways. Novel delay time data were...
To understand the reactivity of resonantly stabilized radicals, often found in relevant concentrations gaseous environments, it is important to determine their main reaction pathways. Here, investigated whether fulvenallenyl radical (C
Systematic theoretical investigation of <italic>ipso</italic> substitution by H on mono-aromatic hydrocarbons (MAHs), bio-oils components relevant to the pyrolysis and combustion kinetics MAHs for prediction PAHs growth surrogate fuels formulation.
Hydrogen sulfide chemistry has recently undergone a renewed interest due to the current energy transition, requiring proper treatment of such impurities in sources like shale gas or biogas. Moreover, lower-temperature, diluted conditions considered nowadays for reducing pollutant emissions require wider-range development and validation pyrolysis oxidation mechanisms. In this work, was addressed through an experimental campaign carried out three reactor facilities, namely jet-stirred two flow...
The kinetic mechanisms describing the combustion of longer-chain fuels often have limited applicability due to high number species involved in their oxidation and decomposition paths. This work proposes a combined methodology for developing compact but accurate these applies it dimethoxymethane (DMM), or oxymethylene ether 1 (OME1). An automatic chemical lumping procedure, performed by grouping structural isomers into pseudospecies, was proposed applied detailed model DMM pyrolysis...
α-Methylnaphthalene (AMN) is the primary reference bicyclic aromatic compound of diesel, and it commonly used as a component kerosene jet-fuel surrogates formulated to describe real fuel combustion kinetics. However, few experimental data on neat AMN are available in literature. This work provides first measurements laminar flame speed profiles AMN/air mixtures at 1 bar varying initial temperature from 425 484 K, equivalence ratio (φ) between 0.8 1.35 paving way for kinetic study chemistry...