Kinetic Modeling and Techno-Economic Analysis of a Methanol-to-Gasoline Production Repurposed Refinery Equipment.

Methanol-to-gasoline (MtG) is an alternative process for the production of liquid fuel that involves the conversion of methanol into light and heavy hydrocarbons. The attractiveness of this option relies on multiple feedstocks that can be used to produce methanol, which can impact the greenhouse gases emitted into the atmosphere in comparison to petroleum-based feedstocks. However, one of the challenges of this alternative gasoline production is its high investment cost.

Probing the Chemistry of Sulfurous Pollutants: Accurate Thermochemistry Determination of Extensive Sulfur-Containing Species.

Sulfur-containing fuels, such as petroleum fuels, natural gas, and biofuels, produce SO, SO and other highly toxic gases upon combustion, which are harmful to human health and the environment, making it essential to understand their thermochemical properties. This study used high-level quantum chemistry calculations to determine thermodynamic parameters, including entropy, enthalpy, and specific heat capacity for an extensive set of sulfur-containing species. The B3LYP/cc-pVTZ level of theory was used for geometry optimization, vibration frequency, and dihedral scan calculations.

Effective electronic waste valorization via microwave-assisted pyrolysis: investigation of graphite susceptor and feedstock quantity on pyrolysis using experimental and polynomial regression techniques.

Waste printed circuit board (WPCB) was subjected to microwave-assisted pyrolysis (MAP) to investigate the energy and pyrolysis products. In MAP, pyrolysis experiments were conducted, and the effects of WPCB to graphite mass ratio on three-phase product yields and their compositions were analyzed. In addition, the role of the initial WPCB mass (10, 55, and 100 g) and susceptor loading (2, 22, and 38 g) on the quality of product yield was also evaluated.

Elucidating the polycyclic aromatic hydrocarbons involved in soot inception.

Polycyclic aromatic hydrocarbons are the main precursors to soot particles in combustion systems. A lack of direct experimental evidence has led to controversial theoretical explanations for the transition from gas-phase species to organic soot clusters. This work focuses on sampling infant soot particles from well-defined flames followed by analysis using state-of-the-art mass spectrometry.

Shock Tube/Laser Absorption Measurements of the High-Temperature Spectra and Decomposition of Propyl Ethers.

This work presents measurements of temperature-dependent absorption spectra and thermal decomposition rates of propyl ethers, specifically di--propyl ether (DnPE) and diisopropyl ether (DiPE), which are two renewable fuel candidates. We employed a broadband rapid-tuning MIRcat-QT laser, operating in the scan/fixed-wavelength mode in combination with a shock tube. Spectral measurements were performed over the wavelength range of 8.

Combined DFT and Machine Learning Study of the Dissociation and Migration of H in Pyrrole Derivatives.

Systematic DFT calculations of model coal-pyrrole derivatives substituted by different functional groups are carried out. The N-H bond dissociation energies (N-H BDEs) and H-transfer activation energies (H-TAEs) of pyrrole derivatives are fully evaluated to elucidate the effect of the type of substituents and their position on the molecular reactivity. The results indicate that compounds substituted with electron-donating groups (EDGs) are more prone to pyrolysis while those substituted with electron-withdrawing groups (EWGs) are difficult to pyrolyze.

Is cavitation a truly sensible choice for intensifying photocatalytic oxidation processes? - Implications on phenol degradation using ZnO photocatalysts.

Phenols are recalcitrant compounds that constitute the majority of organic contaminants in industrial wastewaters. Their removal at large scales require a combination of various processes to reach the desired discharge quality. An extensive body of work has already been published in the area of phenol removal from wastewater, however none of them have focussed on a truly 'sensible' approach for coupling advanced oxidation processes (AOPs).

Blue and green ammonia production: A techno-economic and life cycle assessment perspective.

Blue and green ammonia production have been proposed as low-carbon alternatives to emissions-intensive conventional ammonia production. Although much attention has been given to comparing these alternatives, it is still not clear which process has better environmental and economic performance. We present a techno-economic analysis and full life cycle assessment to compare the economics and environmental impacts of blue and green ammonia production.

Bifunctional CuS/Cl-terminated greener MXene electrocatalyst for efficient hydrogen production by water splitting.

Metal sulfides and 2D materials are the propitious candidates for numerous electrochemical applications, due to their superior conductivity and ample active sites. Herein, CuS nanoparticles were fabricated on 2D greener HF-free Cl-terminated MXene (TiCCl) sheets by the hydrothermal process as a proficient electrocatalyst for the hydrogen evolution reaction (HER) and overall water splitting. CuS/TiCCl showed an overpotential of 163 mV and a Tafel slope of 77 mV dec at 10 mA cm for the HER.

Sonoprocessing of oil: Asphaltene declustering behind fine ultrasonic emulsions.

Despite the transition toward carbon-free energy carriers, liquid fossil fuels are expected to occupy an important market share in the future. Therefore, it is crucial to develop innovative technology for better combustion reducing the emissions of pollutants associated with their utilization. Water in oil (w/o) emulsions contribute to greener combustion, increasing carbon efficiency and reducing emissions.

Oxidation of Sulphur pollutants in model and real fuels using hydrodynamic cavitation.

Hydrodynamic Cavitation (HC) offers an attractive platform for intensifying oxidative desulphurization of fuels. In the first part of this work, we present new results on oxidising single ring thiophene in a model fuel over the extended range of volume fraction of organic phase from 2.5 to 80 v/v %.

Elucidating the photodissociation fingerprint and quantifying the determination of organic hydroperoxides in gas-phase autoxidation.

Hydroperoxides are formed in the atmospheric oxidation of volatile organic compounds, in the combustion autoxidation of fuel, in the cold environment of the interstellar medium, and also in some catalytic reactions. They play crucial roles in the formation and aging of secondary organic aerosols and in fuel autoignition. However, the concentration of organic hydroperoxides is seldom measured, and typical estimates have large uncertainties.

Flame Synthesis of Carbon and Metal-Oxide Nanoparticles: Flame Types, Effects of Combustion Parameters on Properties and Measurement Methods.

Carbon and metal-oxide nanoparticles (NP) are currently synthesized worldwide for various applications in the solar-energy, optical, pharmaceutical, and biomedical industries, among many others. Gas phase methods comprise flame synthesis and flame spray pyrolysis (FSP), which provide high efficiency, low cost, and the possibility of large-scale applications. The variation of combustion operation parameters exerts significant effects on the properties of the NPs.

A selective laser-based sensor for fugitive methane emissions.

A mid-infrared laser-based sensor is reported for the quantification of fugitive methane emissions. The sensor is based on a distributed feedback inter-band cascade laser operating near 3.3 μm.

Artificial intelligence-driven design of fuel mixtures.

High-performance fuel design is imperative to achieve cleaner burning and high-efficiency engine systems. We introduce a data-driven artificial intelligence (AI) framework to design liquid fuels exhibiting tailor-made properties for combustion engine applications to improve efficiency and lower carbon emissions. The fuel design approach is a constrained optimization task integrating two parts: (i) a deep learning (DL) model to predict the properties of pure components and mixtures and (ii) search algorithms to efficiently navigate in the chemical space.

The role of solvent soaking and pretreatment temperature in microwave-assisted pyrolysis of waste tea powder: Analysis of products, synergy, pyrolysis index, and reaction mechanism.

This study focuses on microwave-assisted pyrolysis (MAP) of fresh waste tea powder and torrefied waste tea powder as feedstocks. Solvents including benzene, acetone, and ethanol were used for soaking feedstocks. The feedstock torrefaction temperature (at 150 °C) and solvents soaking enhanced the yields of char (44.

Theoretical investigation of hybrid nanomaterials transient flow through variable feature of Darcy-Forchheimer space with exponential heat source and slip condition.

Nanomaterials have achieved remarkable importance in cooling small electronic gadgets like akin and microchips devices. The role of nanoparticles is essential in various aspects, especially in biomedical engineering. Thus hybrid nanomaterials is introduced to strengthen the heat exchangers' performance.

Synthesis of sustainable chemicals from waste tea powder and Polystyrene via Microwave-Assisted in-situ catalytic Co-Pyrolysis: Analysis of pyrolysis using experimental and modeling approaches.

In the current study, catalytic co-pyrolysis was performed on waste tea powder (WTP) and polystyrene (PS) wastes to convert them into value-added products using KOH catalyst. The feed mixture influenced the heating rates (17-75 °C/min) and product formation. PS promoted the formation of oil and WTP enhanced the char formation.

Structural evolution and strain generation of derived-Cu catalysts during CO electroreduction.

Copper (Cu)-based catalysts generally exhibit high C selectivity during the electrochemical CO reduction reaction (CORR). However, the origin of this selectivity and the influence of catalyst precursors on it are not fully understood. We combine operando X-ray diffraction and operando Raman spectroscopy to monitor the structural and compositional evolution of three Cu precursors during the CORR.

Formation of Organic Acids and Carbonyl Compounds in n-Butane Oxidation via γ-Ketohydroperoxide Decomposition.

A crucial chain-branching step in autoignition is the decomposition of ketohydroperoxides (KHP) to form an oxy radical and OH. Other pathways compete with chain-branching, such as "Korcek" dissociation of γ-KHP to a carbonyl and an acid. Here we characterize the formation of a γ-KHP and its decomposition to formic acid+acetone products from observations of n-butane oxidation in two complementary experiments.

Understanding of synergy in non-isothermal microwave-assisted in-situ catalytic co-pyrolysis of rice husk and polystyrene waste mixtures.

Rice husk (RH) and polystyrene (PS) wastes were converted into value-added products using microwave-assisted catalytic co-pyrolysis. The graphite susceptor (10 g) along with KOH catalyst (5 g) was mixed with the feedstock to understand the products and energy consumption. RH promoted the char yield (20-34 wt%) and gaseous yields (16-25 wt%) whereas PS enhanced the oil yield (23-70 wt%).

Solar energy optimization in solar-HVAC using Sutterby hybrid nanofluid with Smoluchowski temperature conditions: a solar thermal application.

In solar heating, ventilation, and air conditioning (HVAC), communications are designed to create new 3D mathematical models that address the flow of rotating Sutterby hybrid nanofluids exposed to slippery and expandable seats. The heat transmission investigation included effects such as copper and graphene oxide nanoparticles, as well as thermal radiative fluxing. The activation energy effect was used to investigate mass transfer with fluid concentration.