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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Reductive Depolymerization of Lignin to Aromatic Compounds over Promoted Nickel Catalysts in Sub– and Supercritical Methanol

The use of γ-Al 2 O 3 -supported Ni catalysts promoted with either Cu or Fe was investigated for the reductive catalytic fractionation (RCF) of hybrid poplar in methanol at 200 and 250 °C. The effectiveness of lignin depolymerization was quantified in terms of the lignin oil production, the quantity and distribution of identifiable monomers present in the lignin oil, and the yield of residual solids. All of the Ni-based catalysts tested provided improved yields of lignin oil and monomers, along with reduced char formation, relative to blank (sans catalyst) runs. The highest monomer yield of 51 % was obtained at 250 °C over a 20 wt.% Ni-5 wt.% Cu/Al 2 O 3 catalyst, the improved performance obtained through Cu promotion being attributed to the ability of Cu to facilitate NiO reduction, resulting in an increased amount of Ni 0 on the catalyst surface and, consequently, improved hydrogenation activity. Finally, the main monomers formed were propanol-, propyl- and propenyl-substituted guaiacol and syringol, the S/G ratio of the products corresponding closely to that in the native lignin.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Strongly Correlated Aromatic Molecular Conductor

Strongly correlated electronic molecules open the way for strong coupling between charge, spin, and lattice degrees of freedom to enable interdisciplinary fields, such as molecular electronic switches and plasmonics, spintronics, information storage, and superconducting circuits. However, despite exciting computational predictions and promising advantages to prepare flexible geometries, the electron correlation effect in molecules has been elusive. In this paper, the electron correlation effects of molecular plasmonic films are reported to uncover their coupling of charge, spin, lattice, and orbital for the switchable metal-to-insulator transition under external stimuli, at which the simultaneous transition occurs from the paramagnetic, electrical, and thermal conducting state to the diamagnetic, electrical, and thermal insulating state. In addition, density functional theory calculation and spectroscopic studies are combined to provide the mechanistic understanding of electronic transitions and molecular plasmon resonance observed in molecular conducting films. The self-assembled molecular correlated conductor paves the way for the next generation integrated micro/nanosystems.

42 ENGINEERING↗
DOE OSTI2017

Research on the influence of anaerobic stabilization of various dairy sewage sludge on biodegradation of polycyclic aromatic hydrocarbons PAHs with the use of effective microorganisms

Sewage sludge was taken from a dairy WWTP belonging to Mlekovita Cooperative in Wysokie Mazowieckie. There were excess sludge, flotation sludge and a mixture of excess and flotation sludge from pre-treatment of dairy sewage. The initial content of 16 PAHs in excess sludge before fermentation was approximately 689 µg·kg{sup −1} in dry mass, whereas in post-flotation sludge (which constituted around 30% of raw sludge) it was approximately 95 µg·kg{sup −1} in dry mass. A mixture of excess and flotation sludge had the content of 497,7 µg·kg{sup −1} in dry mass. Through comparison of particular hydrocarbons content in raw sewage sludge to the total PAHs content, it was shown that tricyclic compounds, which constituted 46,3% of the PAHs sum (excess sludge), and tetracyclic compounds, which constituted 60,0% of the PAHs sum (flotation sludge), were the dominating fractions. In the sludge subjected to fermentation in reactors with mixed sludge and surplus activated sludge, the general trend of the course of changes in concentrations of PAHs was similar. Both in the sludge inoculated with EM and in that not inoculated with EM, a significant increase in the total PAHs contents was observed in the first fermentation phase (acidic fermentation) after 7 days of the process. Addition of EM into the sludge did not prevent the PAHs release, and therefore higher concentrations of PAHs sum were recorded during the hydrolysis stage than in sludge before fermentation. A decrease in the sum of PAHs was observed after 2 weeks of fermentation in relation to the quantity observed after 1 week of fermentation (except from post-flotation sludge). In the following weeks, there was further decrease in the concentration of the 16 PAHs sum in all sludge types. However, in sludge without EM inoculation, it was lower than in sludge with EM inoculation. The loss of the majority of tested hydrocarbons was reported in the final phase of fermentation. - Highlights: • The influence of applying Effective Microorganisms on PAHs degradation in dairy sewage sludge during fermentation has been examined. • To study the relationship between quantitative parameters and to describe the correlation strength, Spearman's rank correlation coefficient was used. • In order to verify whether there was a statistically significant change, the Wilcoxon test was applied for individual observation pairs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Investigation on the solidification of several pure cyclic and aromatic hydrocarbons at pressures to 300 MPa

The effect of pressure on the solidification of several saturated cyclic hydrocarbons and three xylene isomers are experimentally determined with a variable-volume view cell at pressures to 300 MPa and temperatures starting at 293.15 K. Solid–liquid transitions are observed for cyclooctane, cis-1,2-dimethylcyclohexane, trans-1,4-dimethylcyclohexane, p-xylene, o-xylene, and 2-methylnaphthalene. However, methylcyclohexane, ethylcyclohexane, cis-1,4-dimethylcyclohexane, and m-xylene remained liquid over the same operating pressure and temperature ranges. The experimental solid–liquid transition data are well represented with two empirical equations, the Simon equation and a 2nd-order polynomial equation. Data obtained in this study agree with literature data within ±0.4% for 2-methylnaphthalene and ±0.2% for p-xylene.

02 PETROLEUM↗
DOE OSTI2017

Substitution of Aromatic Residues with Polar Residues in the Active Site Pocket of epi -Isozizaene Synthase Leads to the Generation of New Cyclic Sesquiterpenes

The sesquiterpene cyclase epi-isozizaene synthase (EIZS) catalyzes the cyclization of farnesyl diphosphate to form the tricyclic hydrocarbon precursor of the antibiotic albaflavenone. The hydrophobic active site pocket of EIZS serves as a template as it binds and chaperones the flexible substrate and carbocation intermediates through the conformations required for a multistep reaction sequence. We previously demonstrated that the substitution of hydrophobic residues with other hydrophobic residues remolds the template and expands product chemodiversity. Here, we show that the substitution of hydrophobic residues—specifically, Y69, F95, F96, and W203—with polar side chains also yields functional enzyme catalysts that expand product chemodiversity. Fourteen new EIZS mutants are reported that generate product arrays in which eight new sesquiterpene products have been identified. Of note, some mutants generate acyclic and cyclic hydroxylated products, suggesting that the introduction of polarity in the hydrophobic pocket facilitates the binding of water capable of quenching carbocation intermediates. Furthermore, the substitution of polar residues for F96 yields high-fidelity sesquisabinene synthases. Crystal structures of selected mutants reveal that residues defining the three-dimensional contour of the hydrophobic pocket can be substituted without triggering significant structural changes elsewhere in the active site. Finally, more radical nonpolar–polar amino acid substitutions should be considered when terpenoid cyclase active sites are remolded by mutagenesis with the goal of exploring and expanding product chemodiversity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Sulfonated Aromatic Polypentenamers: Scope of the Acetyl Sulfate Reaction

A precision polymer featuring one phenyl pendant at every fifth carbon on a polyethylene backbone was modified to varying degrees of sulfonation (DS = 33–98%) using acetyl sulfate with standard conditions by varying reaction times (up to 48 h). This soft, homogeneous method allows for evenly distributed phenylsulfonic acid groups with minimal side reactions and results in light brown, transparent materials with glass transition temperatures of 33–78 °C that increase with DS and parent polymer molar mass. The DS was accurately determined through well-resolved 1 H NMR (DSHNMR) signals of the regularly spaced phenyl groups and corroborated by inverse-gated decoupling 13 C NMR analysis. These analyses were compared to a series of other commonly accepted methods for DS determination including titration and elemental analysis (EA). The DS by titration (DS titr ) also increased with reaction time but was consistently lower than those determined by NMR. Significant discrepancies between theoretical and measured sulfur mass were observed for several samples through EA. Qualitative methods, such as infrared spectroscopy and thermal analyses, were also performed and correlated well with the DS determined by NMR. Here, this study presents a promising method to achieve a complete scope of homogeneous sulfonation from mild reaction conditions and presents a case to determine DS through multiple methods, with spectroscopic analyses, such as NMR, being potentially the most valuable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Role of Delamination in Zeolite-Catalyzed Aromatic Alkylation: UCB-3 versus 3-D Al-SSZ-70

Delaminated zeolite UCB-3 exhibits 2.4-fold greater catalytic activity relative to its three-dimensional (3D) zeolite counterpart, Al-SSZ-70, and 2.0-fold greater activity (per catalyst mass) when compared with industrial catalyst MCM-22, for the alkylation of toluene with propylene at 523 K. The former increase is nearly equal to the observed relative increase in external surface area and acid sites upon delamination. However, at 423 K for the same reaction, UCB-3 exhibits a 3.5-fold greater catalytic activity relative to 3D Al-SSZ-70. The higher relative rate enhancement for the delaminated material at lower temperature can be elucidated on the basis of increased contributions from internal acid sites. Evidence of possible contributions from such acid sites is obtained by performing catalysis after silanation treatment, which demonstrates that although virtually all catalysis in MCM-22 occurs on the external surface, catalysis also occurs on internal sites for 3D Al-SSZ-70. The additional observed enhancement at low temperatures can therefore be rationalized by greater access to internal active sites as a result of sheet breakage during delamination. Such breakage leads to shorter characteristic internal diffusion paths and was visualized using TEM comparisons of UCB-3 and 3D Al-SSZ-70.

aromatic alkylation↗