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Isomer-specific speciation behaviors probed from premixed flames fueled by acetone and propanal
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Machine Learning-Guided Optimization of SABRE Hyperpolarization for α-Ketoglutarate in Acetone–Water
Signal amplification by reversible exchange (SABRE) is a hyperpolarization method that polarizes target nuclei of metabolites quickly and efficiently. Recent SABRE advances, including Ace-SABRE, yield biocompatible, aqueous solutions of hyperpolarized markers for metabolic monitoring. Building on recent advancements, expanding the substrate scope of Ace-SABRE is desirable. However, SABRE polarization is sensitive to many different parameters; therefore, traditional optimization approaches are experimentally time-consuming. In this proof-of-concept application of machine learning (ML), Bayesian optimization (BO) is used for four important input parameters to model the complex SABRE dynamics while saving experimental time. The presented ML model also provides chemical insights that enable predictions of sample compositions for increased polarization levels. In this paper, we transition from an original average free polarization of p = ∼0.90% to a maximum observed free polarization of p = ∼6.6% for 1- 13 C alpha-ketoglutarate (AKG) with 13 C at natural abundance, utilizing both direct outputs as well as chemical insights revealed by the ML model.
Single-Component Adsorption Equilibria of CO 2 , CH 4 , Water, and Acetone on Tapered Porous Carbon Molecular Sieves
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Synthesis of Long Chain Oxygenates via Aldol Condensation of Furfural and Acetone over Metal–Organic Frameworks
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Temperature-dependent kinetics of the atmospheric reaction between CH 2 OO and acetone
We calculated the kinetics of the simplest atmospheric reaction of a Criegee intermediate with a ketone by using our recently developed dual-level variational transition state theory scheme with the beyond-CCSD(T) electronic structure method W3X-L.
SF6 / Acetone Separation & Purification
Sulfur hexafluoride (SF₆) is recognized as the most potent greenhouse gas used in the power transmission and semiconductor sectors. In the past decade, its global emissions have increased sharply, largely due to the absence of effective disposal and recovery pathways. This concern was formally addressed under the Kyoto Protocol, which urged participating nations to adopt measures to limit SF₆ emissions and mitigate its role in climate change. In recent years, various abatement strategies have been explored, including non-thermal plasma (NTP) technologies such as radio frequency, microwave, dielectric barrier discharge, and electron beam systems. While these methods can decompose SF₆, they also produce hazardous by-products like sulfur oxyfluorides, sulfur dioxide, hydrofluoric acid, and fluorine gas. Because these compounds pose both environmental and health risks, replacing traditional disposal practices with modern, more effective treatment methods has become an urgent priority.
Promotion of dropwise condensation of ethyl alcohol, methyl alcohol, and aceton by polytetrafluoroethylene
Heat transfer coefficients for dropwise condensation of organic liquids on Teflon
Promotion of dropwise condensation of ethyl alcohol, methyl alcohol, and acetone by polytetrafluoroethylene
Coating condensing surfaces with thin layer of nonpolar Teflon results in dropwise condensation of polar organic vapor. Greater heat transfer coefficients are produced increasing effectiveness of condensing system. Investigation shows that vapors with strong dipole moment tend to condense dropwise.
Technical and economic assessment of processes for the production of butanol and acetone
This report represents a preliminary technical and economic evaluation of a process which produces mixed solvents (butaol/acetone/ethanol) via fermentation of sugars derived from renewable biomass resources. The objective is to assess the technology of producing butanol/acetone from biomass, and select a viable process capable of serving as a base case model for technical and economic analysis. It is anticipated that the base case process developed herein can then be used as the basis for subsequent studies concerning biomass conversion processes capable of producing a wide range of chemicals. The general criteria utilized in determining the design basis for the process are profit potential and non-renewable energy displacement potential. The feedstock chosen, aspen wood, was selected from a number of potential renewable biomass resources as the most readily available in the United States and for its relatively large potential for producing reducing sugars.
Initiation precursors and initiators in laser-induced copolymerization of styrene and maleic anhydride in acetone
The initiation step of photopolymerized styrene/maleic anhydride copolymer was investigated at 365 nm. UV absorption measurements provide decisive evidence that the styrene/maleic anhydride charge transfer complex is the sole absorbing species; however, key laser experiments suggest intermediate reactions lead to a monoradical initiating species. A mechanism for the photoinitiation step of the copolymer is proposed.
Free Dendritic Growth of Succinonitrile-Acetone Alloys with Thermosolutal Melt Convection
A stagnant film model of the effects of thermosolutal convection on free dendritic growth of alloys is developed, and its predictions are compared to available earth-based experimental data for succinonitrileacetone alloys. It is found that the convection model gives excellent agreement with the measured dendrite tip velocities and radii for low solute concentrations. However, at higher solute concentrations the present predictions show some deviations from the measured data, and the measured (thermal) Peclet numbers tend to fall even below the predictions from diffusion theory. Furthermore, the measured selection parameter (sigma*) is significantly above the expected value of 0.02 and exhibits strong scatter. It is shown that convection is not responsible for these discrepancies. Some of the deviations between the predicted and measured data at higher supercoolings could be caused by measurement difficulties. The systematic disagreement in the selection parameter for higher solute concentrations and all supercoolings examined, indicates that the theory for the selection of the dendrite tip operating state in alloys may need to be reexamined.
A sensitivity analysis of key natural factors in the modeled global acetone budget
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Solvent Influence on the Magnetization and Phase of Fe-Ni Alloy Nanoparticles Generated by Laser Ablation in Liquids
The synthesis of bimetallic iron-nickel nanoparticles with control over the synthesized phases, particle size, surface chemistry, and oxidation level remains a challenge that limits the application of these nanoparticles. Pulsed laser ablation in liquid allows the properties tuning of the generated nanoparticles by changing the ablation solvent. Organic solvents such as acetone can minimize nanoparticle oxidation. Yet, economical laboratory and technical grade solvents that allow cost-effective production of FeNi nanoparticles contain water impurities, which are a potential source of oxidation. Here, we investigated the influence of water impurities in acetone on the properties of FeNi nanoparticles generated by pulsed laser ablation in liquids. To remove water impurities and produce “dried acetone”, cost-effective and reusable molecular sieves (3 Å) are employed. The results show that the Fe50Ni50 nanoparticles’ properties are influenced by the water content of the solvent. The metastable HCP FeNi phase is found in NPs prepared in acetone, while only the FCC phase is observed in NPs formed in water. Mössbauer spectroscopy revealed that the FeNi nanoparticles oxidation in dried acetone is reduced by 8% compared to acetone. The high-field magnetization of Fe50Ni50 nanoparticles in water is the highest, 68 Am2/kg, followed by the nanoparticles obtained after ablation in acetone without water impurities, 59 Am2/kg, and acetone, 52 Am2/kg. The core-shell structures formed in these three liquids are also distinctive, demonstrating that a core-shell structure with an outer oxide layer is formed in water, while carbon external layers are obtained in acetone without water impurity. The results confirm that the size, structure, phase, and oxidation of FeNi nanoparticles produced by pulsed laser ablation in liquids can be modified by changing the solvent or just reducing the water impurities in the organic solvent.
Elucidating the Competitive Hydrodeoxygenation of Lignin-Derived Oxygenates over Bulk MoO 3 Catalyst through Kinetic Analysis
Ambient pressure hydrodeoxygenation (HDO) of lignin-derived oxygenates over molybdenum oxide-based catalysts is an effective strategy to produce chemicals that can be directly integrated into our existing petrochemical infrastructure. Complexities pertaining to the simultaneous kinetic and mechanistic analysis of HDO have limited research endeavors to single-compound systems. Although valuable insight into the catalytic reaction has been gained through this approach, it provides limited understanding of the competitive adsorption behavior manifest in a realistic multioxygenate reaction environment. To address this shortcoming, simultaneous gas-phase acetone and anisole HDO was performed at 330 °C and ≤1 bar H 2 partial pressure over bulk MoO 3 . Propene, propane, and benzene were the HDO products formed, showing a similar product distribution to the single-compound system. Selectivity to propene and propane was ∼14 times higher than benzene, even at three times higher anisole partial pressure compared to acetone. A negative anisole HDO (−0.97 ± 0.22) rate order with varying acetone partial pressure suggested a strong inhibition effect on anisole HDO by acetone. Conversely, with increasing anisole partial pressure, a rate order of −0.07 ± 0.12 was observed for acetone HDO, implying a weak impact of anisole cofeed on acetone HDO. A kinetic-driven approach was taken to estimate the relative adsorption constants of the oxygenates. Acetone exhibited a 6.4 times higher adsorption propensity on the HDO active site than anisole. Relative adsorption constants for phenolics increased with increasing basicity of the oxygenate but decreased for aliphatic molecules, suggesting a volcano-shaped relationship. The results suggest the possibility of an optimal electron density around the molecule’s oxygen atom to maximize the molecule’s adsorption strength.
Aldol condensation of mixed oxygenates on TiO 2
Kinetic studies of aldol condensation of mixtures on TiO 2 reveal strong suppression of acetone self-condensation in the presence of acetaldehyde.