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Investigating CO_(2) electro-reduction mechanisms:DFT insight into earth-abundant Mn diimine catalysts for CO_(2) conversions over hydrogen evolution reaction,feasibility,and selectivity considerations

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Frontiers of chemical Science and engineering 2024年第12期18卷 117-129页

作者： Murugesan Panneerselvam Marcelo Albuquerque Iuri Soter Viana Segtovich Frederico W.Tavares Luciano T.Costa MolMod-CS-Institute of Chemistry Fluminense Federal UniversityValonginho CampusCentroNiteroi 24020-14Rio de JaneiroBrazil Chemical Engineering Program(PEQ/COPPE) Federal University of Rio de Janeiro(UFRJ)Moniz AragaoRio de Janeiro21941-594RJBrazil Institute of Physics Fluminense Federal UniversityPraia Vermelha CampusGragoataNiteroiRio de JaneiroBrazil Chemical and Biochemical Process Engineering School of ChemistryFederal University of Rio de JaneiroRio de Janeiro 21941Brazil

This study investigates the detailed mechanism of CO_(2) conversion to CO using the manganese(I) diimine electrocatalyst [Mn(pyrox)(CO)3Br], synthesized by Christoph Steinlechner and coworkers. Employing density functional theory calculations, we thoroughly explore the electrocatalytic pathway of CO_(2) reduction alongside the competing hydrogen evolution reaction. Our analysis reveals the significant role of diimine nitrogen coordination in enhancing the electron density of the Mn center, thereby favoring both CO_(2) reduction and hydrogen evolution reaction thermodynamically. Furthermore, we observe that triethanolamine (TEOA) stabilizes transition states, aiding in CO_(2) fixation and reduction. The critical steps influencing the reaction rate involve breaking the MnC(O)–OH bond during CO_(2) reduction and cleaving the MnH–H–TEOA bond in the hydrogen evolution reaction. We explain the preference for CO_(2) conversion to CO over H_(2) evolution due to the higher energy barrier in forming the Mn-H_(2) species during H_(2) production. Our findings suggest the potential for tuning the electron density of the Mn center to enhance reactivity and selectivity in CO_(2) reduction. Additionally, we analyze potential competing reactions, focusing on electrocatalytic processes for CO_(2) reduction and evaluating “protonation-first” and “reduction-first” pathways through density functional theory calculations of redox potentials and Gibbs free energies. This analysis indicates the predominance of the “reduction-first” pathway in CO production, especially under high applied potential conditions. Moreover, our research highlights the selectivity of [Mn(pyrox)(CO)3Br] toward CO production over HCOO– and H_(2) formation, proposing avenues for future research to expand upon these findings by using larger basis sets and exploring additional functionalized ligands.

关键词： manganese carbonyl complex CO_(2)reduction reaction hydrogen evolution reaction selectivity density functional theory studies

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Effect of Lyophilized Peach Incorporation on Yam Cookies Quality: Oxidative Stability, Nutritional Potential and Antioxidant Properties

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SSRN 2024年

作者： Carpes, Solange Teresinha Souza da Silva, Letícia Perin, Ellen Cristina Fontoura, Bruno Henrique Pereira, Edimir Andrade de Camargo, Robson Rosa Bianchin, Mirelli de Oliveira, Jonas Cardoso Citadin, Idemir Department of Chemistry Postgraduate Program in Chemical and Biochemical Process Technology Federal Technological University of Paraná campus Pato Branco PO Box 571 PR Pato BrancoCEP 85503-390 Brazil Department of Agronomy Postgraduate Program in Agronomy Federal Technological University of Paraná campus Pato Branco PO Box 571 PR Pato BrancoCEP 85503-390 Brazil Department of Chemistry Postgraduate Program in Chemical State University of Maringá Av. Colombo 5790 - Zona 7 PR Maringá87020-900 Brazil Department of Food Engineering Federal Technological University of Paraná campus Francisco Beltrão Linha Santa Bárbara s/n PR Francisco Beltrão85601-970 Brazil

This study aimed to increase oxidative stability and enhance yam flour cookies' nutritional and antioxidant properties by incorporating lyophilized peach (LP). The cookies were subjected to two storage conditions: one with exposure to light and one in darkness for 60 days at room temperature. Four formulations were tested: a control (F1), F2 and F3 with 10% and 20% LP, respectively, and F4 with a synthetic antioxidant (SA). The cookies were a good source of protein and fiber. The incorporation of LP into yam cookies exhibited a strong antioxidative effect. Besides, the F3 shows oxidative stability comparable to the SA (F4), measured by TBARS values, under both storage conditions. However, light exposure influenced the retention of phenolics with antioxidant activity, with higher levels observed in cookies stored in darkness. The LP effectively inhibited oxidative processes, demonstrating its potential as an alternative to SA for improving the oxidative stability of yam cookies. © 2024, The Authors. All rights reserved.

关键词： Fruits

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Phenomenological modeling of polyols, citric acid and bio-oil concurrent production by Yarrowia lipolytica from glycerol

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Cleaner chemical engineering 2023年 5卷

作者： Ana Luiza B.M.A. Campos Felipe V. do Nascimento Argimiro R. Secchi Maria Alice Z. Coelho Chemical and Biochemical Process Engineering Program EPQB/EQ Universidade Federal do Rio de Janeiro PO Box 68502 ZIP 21941-972 Rio de Janeiro Brazil Biochemical Processes Technology Department Chemistry Institute Universidade do Estado do Rio de Janeiro Rio de Janeiro Brazil

biochemical routes have shown to be an interesting alternative for the reuse of glycerol, largely generated as a co-product in biodiesel production reaction. Previous works from the research group have demonstrated that glycerol can be efficiently assimilated by Yarrowia lipolytica to produce erythritol, mannitol, citric acid and bio-oil. To better understand the metabolic pathways involved, this work proposes a mathematical model to describe the observed phenomenon. This is the first computational work to model polyol's production and to address the simultaneous formation of four products by Yarrowia lipolytica . Particle Swarm Optimization and Interior Point Optimization were employed together to find the global optima. The developed model proved to be significantly promising and capable of satisfactorily predict the system's behavior in more than one experimental condition. Not only products’ concurrent formation was accurately described, but also polyols’ modeling was successfully performed, reaching R² values greater than 0.93.

关键词： Yarrowia lipolytica Erythritol Mannitol Biodiesel Particle swarm optimization Interior point optimization

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Palygorskite and Solvatochromic Dye in Solid-State Colorimetric Devices for Rapid Assessment of the Amount of Water in Ethanol Fuel

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SSRN 2022年

作者： de Souza, Cristiane Gimenes dos Santos, Rafael Cavalcante Bertolino, Luiz Carlos de Andrade, Débora França Spinelli, Luciana d'Avila, Luiz Antonio Graduate Program in Nanotechnology Engineering COPPE Federal University of Rio de Janeiro Cidade Universitária Rio de JaneiroCEP 21941-909 Brazil Program in Chemical and Biochemical Process Engineering School of Chemistry Federal University of Rio de Janeiro Cidade Universitária Rio de JaneiroCEP 21941-909 Brazil Mineral Technology Center CETEM Cidade Universitária Rio de JaneiroCEP 21941-908 Brazil Institute of Chemistry Federal University of Rio de Janeiro Cidade Universitária Rio de JaneiroCEP 21941-908 Brazil

This study presents the results of a novel method developed for quantitative determination of water in ethanol fuel based on a colorimetric device composed of the solvatochromic dye methylene blue adsorbed on palygorskite, with filter paper as a support. The quantitative analysis was based on digital images taken of the prepared support, in which hydrous ethanol interacted with the colorimetric devices, giving different colors according to the level of water in the fuel. The digital images were acquired using a novel system consisting of a photo chamber and compartments for liquid or solid samples coupled to a smartphone. The digital images were processed by image processing software (ImageJ v.1.52n) installed on an external laptop, which enabled analyses using RGB and/or HSB. The method was partially validated and compared to the reference method ( Karl Fischer ASTM E203/16 ) for determining water in ethanol fuel. The proposed method showed good linearity, with coefficients of determination 0.9613, 0.9431, and 0.8835 for R, G, and S, respectively. The limits of detection of the channels R, G, and S were 0.329%, 0.306%, and 0.557% m/m, respectively;the limits of quantification for the same channels were 0.998%, 0.927%, and 1.688% m/m, respectively. The accuracy of the method (recovery) was between 98% and 110%. Precision, assessed by relative standard deviation, was 0.56%, 0.92%, and 2.05%, respectively, for R, G, and S. The paired t-test showed that there was no significant difference (with 95% confidence) between the proposed and reference methods. R was selected as the best channel for analyzing water in ethanol fuel as it had the best validation parameters. The proposed method, based on a novel colorimetric device, was found to be a good alternative to the reference method for the determination of water in ethanol fuel as it is quick, simple, effective, and could be used in the field for quality control. © 2022, The Authors. All rights reserved.

关键词： Ethanol

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Comparative study of mixing liquids and powders in a continuous medium using CFD

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Journal of engineering Science and Technology Review 2018年第5期11卷 134-138页

作者： Enamorado, Alberto Mario Fuentes Betancourt, Juan Bernardo Restrepo Obregon, Luis Guillermo Research Group in Process Simulation and Coal Transformation Chemical Engineering Program Universidad del Atlántico Barranquilla Colombia Research Group on Sustainable Chemical and Biochemical Processes Chemical Engineering Program Universidad del Atlántico Barranquilla Colombia

Prediction of flow and mixing of powders is a difficult challenge that has not been solved yet. Different numerical methods have been used to find the solution to the mathematical models proposed, but there are no experiments to compare and validate the results. The method with the best approximation is the discrete element method (DEM). However, this method requires a high computational power. In this article, it was made a comparison between the experimental results obtained when mixing two powders in an oscillatory low shear mixing device, and the 3D simulation of the same equipment using liquids with the help of a commercial software of computational fluids dynamics, CFD. Experiments at different wall velocities and wall displacements were run. Results reveal that the mixing in solids and liquids present lots of similarities when working at low velocity. This velocity lets solids to stay in frictional regime and liquids in the laminar regime. A zone of no mixing at the bottom of the mixing cavity is presented in liquids which is similar to the triangular pattern of no mixing found in solids. The height of the no mixing zone depends on the time of mixing, and the displacement and velocity of the walls. Under laminar regime conditions, the Navier Stokes equations can be applied to the powders because the velocity profiles obtained are similar. © 2018 Eastern Macedonia and Thrace Institute of Technology.

关键词： Shear stress

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Converting hydroponic effluent into high PUFA-rich biomass by mixotrophically cultivated microalga Chlorella sp. through light regulation for sustainable production of bioingredient and bioenergy

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Journal of Environmental chemical engineering 2025年第3期13卷

作者： Nanthakrit Sriket Antira Wichaphian Apiwit Kamngoen Jeeraporn Pekkoh Wasu Pathom-aree Yupa Chromkaew Benjamas Cheirsilp Wageeporn Maneechote Yoong Kit Leong Sirasit Srinuanpan Master of Science Program in Applied Microbiology (International Program) Department of Biology Faculty of Science Chiang Mai University Chiang Mai 50200 Thailand Department of Biology Faculty of Science Chiang Mai University Chiang Mai 50200 Thailand Microbial Biorefinery and Biochemical Process Engineering Research Group Chiang Mai University Chiang Mai 50200 Thailand Center of Excellence in Microbial Diversity and Sustainable Utilization Chiang Mai University Chiang Mai 50200 Thailand Department of Plant and Soil Sciences Faculty of Agriculture Chiang Mai University Chiang Mai 50200 Thailand Program of Biotechnology Faculty of Agro-Industry Prince of Songkla University Hat Yai Songkhla 90110 Thailand Office of Research Administration Office of the University Chiang Mai University Chiang Mai 50200 Thailand Department of Chemical and Materials Engineering Tunghai University Taichung 407 Taiwan

Currently, addressing global environmental challenges—particularly the management of nutrients and resource recovery from hydroponic effluent (HE)—is crucial for promoting sustainable agriculture and fostering circularity in the pursuit of a net-zero future. This study aimed to evaluate the potential of Chlorella sp. to convert HE into high-value biomass rich in polyunsaturated fatty acids (PUFAs) under mixotrophic conditions with optimized light illumination. The results demonstrated that supplementing HE with half the concentration of commercial JM medium, and optimizing with blue light, a 16-hour light/8-hour dark photoperiod, and a light intensity of 50 µmol/m 2 /s resulted in a biomass production of 4.04 g/L, containing 16.81 % lipids and 34.04 % PUFAs. These conditions also achieved significant pollutant removal from HE, including 93.33 % nitrate reduction, 100 % ammonia removal, 99.08 % phosphate removal, and 92.68 % reduction in chemical oxygen demand. The nutritional profile of the fatty acids suggests potential applications in the functional ingredient sector, while their characteristics indicate strong potential as biodiesel feedstock, meeting international biodiesel fuel standards. Overall, this study presents an eco-friendly model for nutrient recovery from hydroponic effluent using Chlorella sp., promoting sustainable agriculture, reducing environmental impact, and contributing to bioresource innovation.

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Enhancing the mixotrophic production of PUFA lipid-rich microalga Chlorella biomass using hydroponic effluent and its application in a zero-waste multiproduct biorefinery to promote a circular bioeconomy

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Energy Conversion and Management: X 2025年 27卷

作者： Nanthakrit Sriket Antira Wichaphian Apiwit Kamngoen Jeeraporn Pekkoh Tawanchai Khuendee Yupa Chromkaew Benjamas Cheirsilp Wageeporn Maneechote Supakit Chaipoot Gochakorn Kanthakat Kuan Shiong Khoo Yoong Kit Leong Sirasit Srinuanpan Master of Science Program in Applied Microbiology (International Program) Department of Biology Faculty of Science Chiang Mai University Chiang Mai 50200 Thailand Department of Biology Faculty of Science Chiang Mai University Chiang Mai 50200 Thailand Microbial Biorefinery and Biochemical Process Engineering Research Group Chiang Mai University Chiang Mai 50200 Thailand Center of Excellence in Microbial Diversity and Sustainable Utilization Chiang Mai University Chiang Mai 50200 Thailand Department of Plant and Soil Sciences Faculty of Agriculture Chiang Mai University Chiang Mai 50200 Thailand Program of Biotechnology Faculty of Agro-Industry Prince of Songkla University Hat Yai Songkhla 90110 Thailand Office of Research Administration Office of the University Chiang Mai University Chiang Mai 50200 Thailand Multidisciplinary Research Institute Chiang Mai University Chiang Mai 50200 Thailand Faculty of Agro-Industry Chiang Mai University Chiang Mai 50100 Thailand Department of Chemical Engineering and Materials Science Yuan Ze University Taoyuan Taiwan Department of Chemical and Materials Engineering Tunghai University Taichung 407 Taiwan

This study optimized the mixotrophic cultivation of Chlorella sp. G049 using hydroponic effluent to maximize biomass, lipid, and polyunsaturated fatty acid accumulation. Optimal conditions, identified through response surface methodology, included 20-hour light exposure, 60.03 µmol/m 2 /s light intensity, and supplementation with 7.21 g/L glucose and 14.22 mg/L indole-3-acetic acid. Under these conditions, Chlorella sp. G049 achieved 3.77 g/L dry cell weight, 23.78 % lipid content, and 27.78 % polyunsaturated fatty acid (PUFA). Nutrient removal efficiencies were 100 % for ammonium, 63.10 % for nitrate, 98.85 % for phosphate, and 71.30 % for chemical oxygen demand, with carbon dioxide fixation reaching 1.00 g/L/day. A sequential biorefinery approach enabled sustainable biomass valorization, with high polyunsaturated fatty acid content for biodiesel and protein extraction yielding an amino acid profile with notable antioxidant activity. The residual biomass served as a biofertilizer, enhancing soil quality and promoting plant growth in lettuce. These results highlight the potential of Chlorella sp. G049 for sustainable wastewater treatment, carbon sequestration, and multiproduct biorefinery applications.

关键词： Hydroponic Effluent Biorefinery Zero-waste Microalgae PUFA

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Simulation of a compressible powder flow under oscillatory shear stress modeled as a non-linear fluid by using an explicit solution method

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Journal of engineering Science and Technology Review 2018年第4期11卷 84-90页

作者： Robledo, Mauricio E. Obregón, Luis G. Velázquez, Carlos Research Group on Process Simulation and Coal Transformation Chemical Engineering Program Universidad del Atlántico Carrera 30 Número 8- 49 Puerto Colombia - Atlántico081007 Colombia Research Group on Sustainable Chemical and Biochemical Processes Chemical Engineering Program Universidad del Atlántico Carrera 30 Número 8- 49 Puerto Colombia - Atlántico081007 Colombia Chemical Engineering Department University of Puerto Rico Mayagüez Campus PO Box 9000 Mayagüez00681 Puerto Rico

The purpose of this research is to develop the modeling and simulation of a frictional and compressible powder flow subjected to oscillatory shear stress in a device that consists of a rectangular shaped cavity with a free surface, two oscillatory moving walls, and three non-moving walls. The finite differences method under the explicit scheme is used to approximate the real solution to the resulting equations from the mathematical modeling of the studied system. The simulation results were compared qualitatively with experimental results, and the solution method was verified by comparing the simulation results of a viscous glycerin flow with the results of the software STAR-CCM+ under the same conditions of the powder flow. The results showed that the powder velocity profiles were coherent with the experimental results. Furthermore, the solution method was validated finding that the 83.5% of the compared data presented absolute errors less than 0.5 cm/s. The complete velocity profiles obtained from the simulation help to have a deep understanding of the granular material behavior subjected to oscillatory shear stress. © 2018 Eastern Macedonia and Thrace Institute of Technology.

关键词： Shear stress

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Synergistic Glutathione Depletion and STING Activation to Potentiate Dendritic Cell Maturation and Cancer Vaccine Efficacy

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Angewandte Chemie 2024年第10期136卷

作者： Dr. Jianping Liu Dr. Ye Zhang Bowei Yang Dr. Yingbo Jia Prof. Rui-Tian Liu Dr. Lingwen Ding Prof. Zheyu Shen Prof. Xiaoyuan Chen Departments of Diagnostic Radiology Surgery Chemical and Biomolecular Engineering and Biomedical Engineering Yong Loo Lin School of Medicine and College of Design and Engineering National University of Singapore Singapore 119074 Singapore Nanomedicine Translational Research Program Yong Loo Lin School of Medicine National University of Singapore Singapore 117597 Singapore School of Biomedical Engineering Southern Medical of University Guangzhou Guangdong 510515 P. R. China CAS Key Laboratory of Nano-Bio Interface Suzhou Institute of Nano-Tech and Nano-Bionics Chinese Academy of Sciences Suzhou Jiangsu 215123 P. R. China State Key Laboratory of Biochemical Engineering Institute of Process Engineering Chinese Academy of Sciences Beijing 100190 P. R. China Department of Pathology Yong Loo Lin School of Medicine National University of Singapore Singapore 119074 Singapore Clinical Imaging Research Center Center for Translational Medicine Yong Loo Lin School of Medicine National University of Singapore Singapore 117599 Singapore Institute of Molecular and Cell Biology Agency for Science Technology and Research (A*STAR) 61 Biopolis Drive Proteos Singapore 138673 Singapore

Dendritic cell (DC) maturation and antigen presentation are key factors for successful vaccine-based cancer immunotherapy. This study developed manganese-based layered double hydroxide (Mn-LDH) nanoparticles as a self-adjuvanted vaccine carrier that not only promoted DC maturation through synergistically depleting endogenous glutathione (GSH) and activating STING signaling pathway, but also facilitated the delivery of model antigen ovalbumin (OVA) into lymph nodes and subsequent antigen presentation in DCs. Significant therapeutic-prophylactic efficacy of the OVA-loaded Mn-LDH (OVA/Mn-LDH) nanovaccine was determined by the tumor growth inhibition in the mice bearing B16-OVA tumor. Our results showed that the OVA/Mn-LDH nanoparticles could be a potent delivery system for cancer vaccine development without the need of adjuvant. Therefore, the combination of GSH exhaustion and STING pathway activation might be an advisable approach for promoting DC maturation and antigen presentation, finally improving cancer vaccine efficacy.

关键词： Antigen Delivery DC Maturation GSH Depletion ROS Upregulation STING Activation

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Effect of the electrostatic potential on the internalization mechanism of cell penetrating peptides

Effect of the electrostatic potential on the internalization...

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2011 AIChE Annual Meeting, 11AIChE

作者： Flores, Karen A. Salgado, J. Cristian Zapata-Torres, Gerald Gerdtzen, Ziomara P. Gonzalez, María-Julieta Hermoso, Marcela A. Laboratory of Process Modeling and Distributed Computing Department of Chemical Engineering and Biotechnology University of Chile Santiago Chile Millennium Institute for Cell Dynamics and Biotechnology Centre for Systems Biology University of Chile Santiago Chile Department of Inorganic and Analytical Chemistry Faculty of Chemical and Pharmaceutical Sciences University of Chile Santiago Chile Centre for Biochemical Engineering and Biotechnology Department of Chemical Engineering and Biotechnology University of Chile Santiago Chile Laboratory of Cell Biology Cell and Molecular Program Faculty of Medicine University of Chile Santiago Chile Laboratory of Innate Immunology Institute of Biomedical Sciences University of Chile Santiago Chile

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