scholarly journals Mechanistic Investigation of the Pyrolysis of Brown Grease

2020 ◽  
Vol 2020 ◽  
pp. 1-11
Author(s):  
Mansour H. Almatarneh ◽  
Imarat Y. Alnemrat ◽  
Reema A. Omeir ◽  
Lawrence M. Pratt ◽  
Thi Xuan Thi Luu ◽  
...  
Keyword(s):  
Unsaturated Fatty Acids ◽  
Computational Study ◽  
Experimental Studies ◽  
Product Formation ◽  
Radical Reactions ◽  
Experimental Investigations ◽  
Computational Quantum Chemistry ◽  
Mechanistic Investigation ◽  
Brown Grease ◽  
Fuels And Chemicals

The conversion of brown grease using pyrolysis reactions represents a very promising option for the production of renewable fuels and chemicals. Brown grease forms a mixture of alkanes, alkenes, and ketones at a temperature above 300°C at atmospheric pressure. This work is a computational study of the detailed reaction mechanisms of brown grease pyrolysis using DFT methodology. Prior experimental investigations confirmed product formation consistent with a set of radical reactions with CO2 elimination, as well as ketone by product formation, CO forming reactions, and formation of alcohols and aldehydes as minor byproducts. In this work, computational quantum chemistry was used to explore these reactions in greater detail. Particularly, a nonradical pathway formed ketone byproducts via the ketene, which we refer to as Pathways A1 and A2. Radical formation by thermal decomposition of unsaturated fatty acids initiates a set of reactions which eliminate CO2, regenerating alkyl radicals leading to hydrocarbon products (Pathway B). A third pathway (Pathway C) is an alternative set of radical reactions, resulting in decarbonylation and formation of minor byproducts. The results of the calculations are in good agreement with recent experimental studies.

Theoretical and experimental studies of palladium-catalyzed site-selective C(sp3)−H bond functionalization enabled by transient ligands

2017 ◽  
Author(s):  
Haibo Ge ◽  
Lei Pan ◽  
Piaoping Tang ◽  
Ke Yang ◽  
Mian Wang ◽  
...  
Keyword(s):  
Bond Activation ◽  
Theoretical Calculations ◽  
Experimental Studies ◽  
Bond Functionalization ◽  
Aliphatic Ketones ◽  
Site Selectivity ◽  
Mechanistic Investigation ◽  
Palladium Catalyzed ◽  
Metal Catalyzed ◽  
Site Selective

Transition metal-catalyzed selective C–H bond functionalization enabled by transient ligands has become an extremely attractive topic due to its economical and greener characteristics. However, catalytic pathways of this reaction process on unactivated sp<sup>3</sup> carbons of reactants have not been well studied yet. Herein, detailed mechanistic investigation on Pd-catalyzed C(sp<sup>3</sup>)–H bond activation with amino acids as transient ligands has been systematically conducted. The theoretical calculations showed that higher angle distortion of C(sp2)-H bond over C(sp3)-H bond and stronger nucleophilicity of benzylic anion over its aromatic counterpart, leading to higher reactivity of corresponding C(sp<sup>3</sup>)–H bonds; the angle strain of the directing rings of key intermediates determines the site-selectivity of aliphatic ketone substrates; replacement of glycine with β-alanine as the transient ligand can decrease the angle tension of the directing rings. Synthetic experiments have confirmed that β-alanine is indeed a more efficient transient ligand for arylation of β-secondary carbons of linear aliphatic ketones than its glycine counterpart.<br><br>

Mechanistic Investigation of Rh(I)-Catalyzed Asymmetric Suzuki-Miyaura Coupling with Racemic Allyl Halides

2019 ◽  
Author(s):  
Lucy van Dijk ◽  
Ruchuta Ardkhean ◽  
Mireia Sidera ◽  
Sedef Karabiyikoglu ◽  
Özlem Sari ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Experimental Studies ◽  
Mechanistic Investigation ◽  
Allyl Halides

A mechanism for Rh(I)-catalyzed asymmetric Suzuki-Miyaura coupling with racemic allyl halides is proposed based on a combination of experimental studies and quantum chemical calculations. <br>

scholarly journals Experimental Evaluation of Airlift Performance for Vertical Pumping of Water in Underground Mines

2021 ◽  
Author(s):  
Parviz Enany ◽  
Oleksandr Shevchenko ◽  
Carsten Drebenstedt
Keyword(s):  
Water Flow ◽  
High Efficiency ◽  
Experimental Studies ◽  
Theoretical Models ◽  
Injection System ◽  
Experimental Investigations ◽  
Flow Mode ◽  
New Device ◽  
Riser Pipe ◽  
Airlift Pump

AbstractThis paper presents experimental studies on the optimization of air–water flow in an airlift pump. Airlift pumps use compressed gas to verticall transport liquids and slurries. Due to the lack of theoretical equations for designing and predicting flow regimes, experimental investigations must be carried out to find the best condition to operate an airlift pump at high efficiency. We used a new air injection system and different submergence ratios to evaluate the output of a simple pump for vertical displacement of water in an underground mine. The tests were carried out in a new device with 5.64 m height and 10.2 cm circular riser pipe. Three air-jacket pipes, at different gas flows in the range of 0.002–0.09 m3/s were investigated with eight submergence ratios. It was found that with the same air flow rate, the most efficient flow of water was achieved when an air jacket with 3 mm diameter holes was used with a submergence ratio between 0.6 and 0.75. In addition, a comparison of practical results with two theoretical models proposed by other investigators showed that neither was able to accurately predict airlift performance in air–water flow mode.

Effect of unsaturated fatty acids on glycation product formation pathways

2021 ◽  
pp. 110288
Author(s):  
Xin Zhao ◽  
Xiaoyu Zhang ◽  
Bo Ye ◽  
Haixia Yan ◽  
Yingbo Zhao ◽  
...  
Keyword(s):  
Fatty Acids ◽  
Unsaturated Fatty Acids ◽  
Product Formation ◽  
Glycation Product

Pathways of Arachidonic Acid Peroxyl Radical Reactions and Product Formation with Guanine Radicals

2008 ◽  
Vol 21 (2) ◽  
pp. 358-373 ◽  
Author(s):  
Conor Crean ◽  
Nicholas E. Geacintov ◽  
Vladimir Shafirovich
Keyword(s):  
Arachidonic Acid ◽  
Peroxyl Radical ◽  
Product Formation ◽  
Radical Reactions

scholarly journals ДОСЛІДЖЕННЯ ГІГІЄНІЧНИХ ВЛАСТИВОСТЕЙ МАТЕРІАЛІВ НАТІЛЬНОЇ ЛІКАРНЯНОЇ БІЛИЗНИ

2020 ◽  
Vol 140 (6) ◽  
pp. 38-47
Author(s):  
І. О. Іванов ◽  
Н. П. Супрун ◽  
Ю. О. Ващенко
Keyword(s):  
Comparative Analysis ◽  
Materials Science ◽  
Experimental Studies ◽  
Operating Conditions ◽  
Raw Material ◽  
Experimental Investigations ◽  
Textile Materials ◽  
Composition And Structure ◽  
Innovative Materials ◽  
Basic Functions

Investigation of the influence of the peculiarities of raw material composition and structure of traditional and innovative linen textile materials on their hygienic properties. Theoretical and experimental investigations are based on the main positions of textile materials science. In experimental studies, modern standardized methods for determining the hygienic properties of textile materials were used, as well as techniques specially developed taking into account the peculiarities of the operating conditions of underwear. The peculiarities of the operating conditions and the basic functions of hospital underwear were determined. The comparative analysis of hygienic properties of traditional and modern fabrics for underwear was carried out. Using the standardized and the developed methods, adapted to the peculiarities of the conditions of use of the products, the indicators characterizing the processes of water absorption of the materials were experimentally determined. On the basis of the obtained values of quality indicators, a comprehensive assessment of the ability of materials to transfer moisture and air, with the calculation of the arithmetic complex quality index was done. This allowed to determine the material that is optimal in properties, which provides thermophysiological comfort when operating hospital underwear. Using the developed methods, which take into account the specifics of the operating conditions, a comparative analysis of the hygienic properties of traditional and innovative materials for underwear was carried out. A new range of textile materials for underwear has been proposed, taking into account the peculiarities of the operational situation of consumption.

scholarly journals Design and Experimental Investigations on NOx Emission Control Using FOCDM (Fractional-Order-Based Coefficient Diagram Method)-PIλDµ Controller

2020 ◽  
Vol 53 (5) ◽  
pp. 695-703
Author(s):  
Maheswari Chennippan ◽  
Priyanka E. Bhaskaran ◽  
Thangavel Subramaniam ◽  
Balasubramaniam Meenakshipriya ◽  
Kasilingam Krishnamurthy ◽  
...  
Keyword(s):  
Fractional Order ◽  
Packed Column ◽  
Experimental Studies ◽  
Pso Algorithm ◽  
Experimental Investigations ◽  
Nox Removal ◽  
Diagram Method ◽  
Coefficient Diagram Method ◽  
Fractional Order Controller ◽  
G Ratio

This paper aims to explore experimental studies on the NOx removal process by using pilot plant packed column experimental hardware. Physical modeling based on chemical absorption equations is used to estimate the diameter concerning the height and L/G ratio. Hydrogen peroxide is used as the additive for achieving high NOx removal efficiency. The absorbent entering into the packed column has been controlled by varying its flow rate through the fractional order controller. The FOCDM-PIλDµ controller tuning parameters such as KP, τI, τD are determined using CDM (Coefficient Diagram Method) PID control strategy and the additional parameters of FOCDM-PIλDµ controller such as λ and µ are determined based on the PSO algorithm. The comparative analysis is performed with classical controllers like ZN-PID along with the CDM-PID controllers.

Development of calix[4]arenes modified at their narrow- and wider-rims as potential metal ions sensor layers for microcantilever sensors: further studies

2021 ◽  
Author(s):  
Paris E. Georghiou ◽  
Shofiur Rahman ◽  
Yousif Assiri ◽  
Gopi Kishore Valluru ◽  
Melita Menelaou ◽  
...  
Keyword(s):  
Metal Ions ◽  
Metal Ion ◽  
Computational Study ◽  
Aqueous Media ◽  
Experimental Studies ◽  
Ionic Species ◽  
Alkoxy Group ◽  
Self Assembled Monolayers ◽  
Microcantilever Sensors ◽  
Assembled Monolayers

The development of a microcantilever (MCL) sensing device capable of simultaneously detecting several metal ionic species in aqueous media with low limits of detection requires a variety of sensing layers which are ion-specific. Calix[4]arenes are robust molecules which can be easily modified and have been extensively studied for their ion binding properties. They are also capable of forming self-assembled monolayers (SAMs) onto the gold layers of MCLs and are capable of detecting various metal ions with different anionic counterions in aqueous solutions. In this paper we report on the effect of the alkoxy group in the narrow rim [O-(alkoxycarbonyl)methoxy] substituents of bimodal calix[4]arenes which have been used as metal ion MCL sensing layers, using classical solution state experimental studies. A DFT computational study to compare the experimental results with several metal ions is also reported herein.

scholarly journals A kinetic rationale for functional redundancy in fatty acid biosynthesis

2020 ◽  
Vol 117 (38) ◽  
pp. 23557-23564
Author(s):  
Alex Ruppe ◽  
Kathryn Mains ◽  
Jerome M. Fox
Keyword(s):  
Fatty Acids ◽  
Fatty Acid ◽  
Fatty Acid Synthase ◽  
Unsaturated Fatty Acids ◽  
Fatty Acid Biosynthesis ◽  
Average Length ◽  
Functional Redundancy ◽  
Experimental Investigations ◽  
Total Production

Cells build fatty acids with biocatalytic assembly lines in which a subset of enzymes often exhibit overlapping activities (e.g., two enzymes catalyze one or more identical reactions). Although the discrete enzymes that make up fatty acid pathways are well characterized, the importance of catalytic overlap between them is poorly understood. We developed a detailed kinetic model of the fatty acid synthase (FAS) ofEscherichia coliand paired that model with a fully reconstituted in vitro system to examine the capabilities afforded by functional redundancy in fatty acid synthesis. The model captures—and helps explain—the effects of experimental perturbations to FAS systems and provides a powerful tool for guiding experimental investigations of fatty acid assembly. Compositional analyses carried out in silico and in vitro indicate that FASs with multiple partially redundant enzymes enable tighter (i.e., more independent and/or broader range) control of distinct biochemical objectives—the total production, unsaturated fraction, and average length of fatty acids—than FASs with only a single multifunctional version of each enzyme (i.e., one enzyme with the catalytic capabilities of two partially redundant enzymes). Maximal production of unsaturated fatty acids, for example, requires a second dehydratase that is not essential for their synthesis. This work provides a kinetic, control-theoretic rationale for the inclusion of partially redundant enzymes in fatty acid pathways and supplies a valuable framework for carrying out detailed studies of FAS kinetics.

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