Academic literature on the topic 'Global chemical reactivity'

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Journal articles on the topic "Global chemical reactivity"

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Thames, Alexander B., William H. Brune, David O. Miller, et al. "Missing OH reactivity in the global marine boundary layer." Atmospheric Chemistry and Physics 20, no. 6 (2020): 4013–29. http://dx.doi.org/10.5194/acp-20-4013-2020.

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Abstract. The hydroxyl radical (OH) reacts with thousands of chemical species in the atmosphere, initiating their removal and the chemical reaction sequences that produce ozone, secondary aerosols, and gas-phase acids. OH reactivity, which is the inverse of OH lifetime, influences the OH abundance and the ability of OH to cleanse the atmosphere. The NASA Atmospheric Tomography (ATom) campaign used instruments on the NASA DC-8 aircraft to measure OH reactivity and more than 100 trace chemical species. ATom presented a unique opportunity to test the completeness of the OH reactivity calculated f
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Mendoza-Huizar, Luis. "Analysis of chemical reactivity of aminocyclopyrachlor herbicide through the Fukui function." Journal of the Serbian Chemical Society 80, no. 6 (2015): 767–77. http://dx.doi.org/10.2298/jsc141224008m.

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We have calculated global and local DFT reactivity descriptors for aminocyclopyrachlor herbicide at the MP2/6-311++G (2d,2p) level of theory in the aqueous phase. Global reactivity descriptors such as ionization energy, molecular hardness, electrophilicity, and total energies were calculated to evaluate the aminocyclopyrachlor reactivity. Local reactivity was evaluated through the Fukui function. Our results suggest that the cationic and dipolar forms of aminocyclopyrachlor exhibit similar global reactivity and they are susceptible to deamination and decarboxylation. Also, the opening of the r
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KONÉ, Mamadou Guy-Richard, Affoué Lucie BÉDÉ, Bafétigué OUATTARA, Georges Stéphane DEMBÉLÉ, Panaghiotis KARAMANIS, and Nahossé ZIAO. "Studies of the Chemical Reactivity of a Series of Benzimidazolyl-Chalcone by Quantum Chemical Approaches." Journal of Drug Delivery and Therapeutics 13, no. 10 (2023): 46–53. http://dx.doi.org/10.22270/jddt.v13i10.5970.

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This theoretical chemical reactivity study was conducted using the Density Functional Theory (DFT) method at the B3LYP/6-311G(d,p) level of calculation. It involved a series of five (05) Benzimidazolyl-Chalcone (BZC) and allowed the prediction of the chemical reactivity of these compounds. The DFT global chemical reactivity descriptors (HOMO and LUMO energies, chemical hardness, energy, electronic chemical potential and electrophilicity) were examined to predict the relative stability and reactivity of BZCs. Thus BZC-4 which has a boundary orbital energy gap of ΔEgap = 3.650 eV is the most pol
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Spirtovic-Halilovic, Selma, Mirsada Salihovic, Hurija Dzudzevic-Cancar, et al. "DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety." Journal of the Serbian Chemical Society 79, no. 4 (2014): 435–43. http://dx.doi.org/10.2298/jsc130628077s.

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In the present investigation, a series of coumarin-based compounds containing a chalcone moiety were studied for their in vitro and in silico properties. DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential and electrophilicity) are calculated for four synthesized compounds and used to predict their relative stability and reactivity. The antibacterial activities of all compounds have been screened against Bacillus subtilis (ATCC No. 6633) and Bacillus cereus (ATCC No. 11778). Quantum-chemical calculations indicate that antibacterial activit
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Dulla, Habte. "The Effect of Global and Local Chemical Reactivity Descriptors in the Determination of Properties of Transition Metal Clusters." SINET: Ethiopian Journal of Science 46, no. 3 (2024): 296–305. http://dx.doi.org/10.4314/sinet.v46i3.6.

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Recently, research on material properties has got lots of attention because of their promising technological applications. In this paper, the author’s focus is on the global and local chemical reactivity descriptors of some transition metal clusters. In addition, the author also include findings of chemical properties with reactivity descriptors. Furthermore, according to Thomas–Fermi approximation and from the exact formulation of Density Functional Theory by Hohenberg and Kohn’s theorem, the author introduce electronegativity and the theory of hardness and softness for further investigation
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Farmanzadeh, Davood, and Hamid Rezainejad. "Theoretical study ofFeB35+nN36-n(n = 0, 1) nanocages: Chemical reactivity descriptors." Journal of Theoretical and Computational Chemistry 14, no. 04 (2015): 1550026. http://dx.doi.org/10.1142/s0219633615500261.

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In this study, by the density functional theory (DFT) method-based reactivity descriptors, the electronic properties and chemical reactivity of Fe substituted nanocage, FeB35+nN36-n(n = 0, 1), were investigated in gaseous and aqueous phases. The calculated binding energies of Fe atoms revealed that the substituting Fe atom in some locations of nanocage make the system more stable. The calculated global descriptors showed that the substituted Fe remarkably increases the chemical reactivity of B36N36. Also, local descriptors showed that the high reactivity of substituted nanocages is mainly rela
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Frau, Juan, Norma Flores-Holguín, and Daniel Glossman-Mitnik. "Chemical Reactivity Theory and Empirical Bioactivity Scores as Computational Peptidology Alternative Tools for the Study of Two Anticancer Peptides of Marine Origin." Molecules 24, no. 6 (2019): 1115. http://dx.doi.org/10.3390/molecules24061115.

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This work presents an account of the reactivity behavior of the anticancer marine drugs, Soblidotin and Tasidotin, based on the calculation of the global and local descriptors resulting from Chemical Reactivity Theory (CRT), also known as Conceptual DFT, for their consideration as a useful complement to approximations based on Molecular Docking. The information on the global and local reactivity descriptors of the Soblidotin and Tasidotin molecules, obtained through our proposed methodology, may be used for the design of new pharmaceutical analogs by relying on the chemical interactions betwee
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Schmieder, P., Ovanes Mekenyan, Steven Bradbury, and G. Veith. "QSAR prioritization of chemical inventories for endocrine disruptor testing." Pure and Applied Chemistry 75, no. 11-12 (2003): 2389–96. http://dx.doi.org/10.1351/pac200375112389.

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Binding affinity between chemicals and the estrogen receptor (ER) serves as an indicator of the potential to cause endocrine disruption through this receptor-mediated endocrine pathway. Estimating ER-binding affinity is, therefore, one strategic approach to reducing the costs of screening chemicals for potential risks of endocrine disruption. While measuring ER binding with in vitro assays may be the first choice in prioritizing chemicals for additional in vitro or in vivo estrogenicity testing, the time and costs associated with screening thousands of chemicals is prohibitive. Recent advances
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Mohamed, Sellami, Barkat Djamel, and Hachani Salah Eddine. "Assessing the Effects of Substitution and Substituent Position on the Reactivity of Salicylideneaniline Ligands to Coordinate Transition Metal(II) Ions: a DFT Study." Chemistry & Chemical Technology 15, no. 3 (2021): 343–51. http://dx.doi.org/10.23939/chcht15.03.343.

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The present scientific contribution aims to investigate computationally the effects of substitution and substituent position on the reactivity of a series of salicylideneaniline derivatives ligands containing 13 molecules. Global reactivity parameters such as the EHOMO, ELUMO, gap energy, electronegativity, chemical hardness, chemical softness, electrophilicity index, and molecular electrostatic potential analysis (MESP) have been calculated at DFT/B3LYP/TZP level of theory and then well discussed to give valuable explanations for the effects of substitution and substituent position on the rea
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Morales-Bayuelo*, Alejandro, Valentina Perez-Quinones, Zvikomborero Zinhumwe, and Praveen Mallri. "Evaluating the Efficacy of Different SARS-Cov-2 Drug Targets Using the Topo-Geometrical Superposition Algorithm, Molecular Docking and Chemical Reactivity Frameworks." Journal of Biomedical Research & Environmental Sciences 6, no. 5 (2024): 417–32. https://doi.org/10.37871/jbres2099.

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Introduction: The COVID-19 pandemic, an urgent global public health emergency, has resulted in millions of confirmed cases and deaths. Global healthcare systems face significant strain as facilities struggle to manage hospital capacities amid supply shortages. RdRp functions as the essential enzyme for viral replication through respiratory particles. The Food and Drug Administration recognizes Remdesivir as the only approved drug for COVID-19, yet scientists continue to explore additional treatment options. Methods: The research implemented Glide docking software to perform Standard Precision
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Book chapters on the topic "Global chemical reactivity"

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Mayer, Maximilian, Neven Ukrainczyk, and Eduardus Koenders. "R3 Reactivity Test on Biochar from Pyrolyzed Green Waste, Wood Waste, and Screen Overflow." In Lecture Notes in Civil Engineering. Springer Nature Switzerland, 2025. https://doi.org/10.1007/978-3-031-69626-8_47.

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AbstractGlobal warming is strongly affected by the release of various anthropogenic greenhouse gases, in particular CO2, and is still increasing due to the use of fossil fuels, land use, and the consumption and production of goods. Cement production is accountable for approximately 6% of the global anthropogenic CO2 emissions. In this respect, supplementary cementitious materials (SCMs) made from sustainable resources can make a significant contribution to reducing CO2 emissions and mitigating global warming. Biochar typically possesses the necessary properties, such as microstructure, specifi
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Law, D. W., C. Gunasekara, and S. Setunge. "Use of Brown Coal Ash as a Replacement of Cement in Concrete Masonry Bricks." In Lecture Notes in Civil Engineering. Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-3330-3_4.

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AbstractPortland cement production is not regarded as environmentally friendly, because of its associated high carbon emissions, which are responsible for 5% of global emissions. An alternative is to substitute fly ash for Portland cement. Australia has an abundance of brown coal fly ash, as it is the main source of primary energy in the State of Victoria. Currently, the majority of this material is stored in landfills and currently there is no commercial use for it in the cement industry because brown coal fly ash cannot be used as a direct replacement material for Portland cement due to the
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Priya Kakati, Udeshna, Banani Bhattacharjee, Nand Kishor Gour, and Subrata Paul. "ATMOSPHERIC OXIDATION OF HYDROCHLOROETHERS (HCES) INITIATED BY • OH, CL-ATOMS, AND • NO3: A COMPREHENSIVE REVIEW." In Futuristic Trends in Chemical Material Sciences & Nano Technology Volume 3 Book 15. Iterative International Publishers, Selfypage Developers Pvt Ltd, 2024. http://dx.doi.org/10.58532/v3becs15p4ch4.

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In this chapter, we explored the atmospheric insight of the oxidation of hydrochloroethers (HCEs) initiated by •OH, Cl-atoms, and •NO3 species and explained how they influence the environment. In the modern era, HCEs have consistently attracted researchers and are broadly employed in laboratories and industries as an alkylating agent, protecting groups, etc. HCEs have been contemplated as the third-generation substitute for chlorofluorocarbons (CFCs), hydrochlorofluorocarbons (HCFCs), and hydrofluorocarbons (HFCs). Their appealing qualities such as high reactivity towards tropospheric oxidants
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Phoenix, Chris, and Mike Treder. "Nanotechnology as global catastrophic risk." In Global Catastrophic Risks. Oxford University Press, 2008. http://dx.doi.org/10.1093/oso/9780198570509.003.0028.

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The word ‘nanotechnology’ covers a broad range of scientific and technical disciplines. Fortunately, it will not be necessary to consider each separately in order to discuss the global catastrophic risks of nanotechnology, because most of them, which we will refer to collectively as nanoscale technologies, do not appear to pose significant global catastrophic risks. One discipline, however, which we will refer to as molecular manufacturing, may pose several risks of global scope and high probability. The ‘nano’ in nanotechnology refers to the numeric prefix, one-billionth, as applied to length
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Sharma, Chikanshi, Madhu Kamle, and Pradeep Kumar. "Applications of Nanoparticles and Nanomaterials in Bioremediation for Environmental Safety: An Overview." In Nanoparticles as Sustainable Environmental Remediation Agents. Royal Society of Chemistry, 2023. http://dx.doi.org/10.1039/bk9781837670215-00001.

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The impact of human activities on the environment and ecosystems is constantly and dangerously growing due to the increase in global population and the ensuing use of primary resources and waste generation. An important issue affecting our globe currently that cannot be ignored is environmental pollution caused by human activity. The development of new eco-friendly, sustainable, and financially sound methods to clean up the polluted environment is one of the most difficult challenges of the twenty-first century. Nanoparticles (NPs) have distinctive features, such as catalytic capacity, ease of
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Tiwari, Nikita, Lubna Jamal, and Anil Mishra. "Virtual Screening of Phytochemicals in Search of a Potential Drug Candidate for COVID-19: DFT Study and Molecular Docking." In COVID-19: Origin, Impact and Management (Part 2). BENTHAM SCIENCE PUBLISHERS, 2023. http://dx.doi.org/10.2174/9789815165944123010012.

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The global health pandemic due to COVID-19 caused by SARS-CoV-2, affected and changed the world’s condition drastically. Herein, we evaluated the bioactivity of some phytochemicals as inhibitors against SARS-CoV-2 M provirus (6LU7) using computational models. We reported the optimization of phytochemicals employing density functional theory (DFT) with B3LYP/6-311G+(d,p) level theory. DFT calculations were employed to determine the free energy, dipole moment as well as chemical reactivity descriptors. Molecular docking has been performed against the SARS-CoV-2 M provirus to search the binding a
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El Kassimi, Aziz, Mohammadine El Haddad, Rachid Laamari, Mamoune El Himri, Youness Achour, and Hicham Yazid. "Use of Natural Safiot Clay for the Removal of Chemical Substances From Aqueous Solutions by Adsorption: A Combined Experimental and Theoretical Study." In Mineralogy [Working Title]. IntechOpen, 2022. http://dx.doi.org/10.5772/intechopen.101605.

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The main objective of this work was to investigate the potential of Natural Safiot Clay (NSC), as an adsorbent for the removal of two cationic dyes such as Basic Blue 9 (BB9) and Basic Yellow 28 (BY28) from single and binary systems in aqueous solutions. For this, the effects of three factors controlling the adsorption process, such as initial dye concentration, adsorbent dose, and initial pH on the adsorption extent, were investigated and examined. The natural safiot clay was characterized using the following technique: energy-dispersive X-ray spectroscopy (EDX), scanning electron microscopy
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"C–O Bond Formation and Reactivity: A Family of Related Functional Groups." In The Chemical Biology of Carbon. The Royal Society of Chemistry, 2023. http://dx.doi.org/10.1039/bk9781839169502-00088.

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Carbon–oxygen functional groups are the most common in organic metabolites. Alcohols, aldehydes and ketones, and acyl groups are related and interconverted by two-electron redox steps. Hydride transfers to and from nicotinamide coenzymes are the most common mechanistic route for these redox interconversions. Molecule at the acyl oxidation state include resonance-stabilized carboxylate anions, amides, oxoesters, thioesters and mixed acyl phosphoric anhydrides in ascending order of thermodynamic destabilization and tendency to undergo electrophilic acyl group transfers. Carbon dioxide is generat
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Bianchi, Thomas S. "Characterization of Organic Matter." In Biogeochemistry of Estuaries. Oxford University Press, 2006. http://dx.doi.org/10.1093/oso/9780195160826.003.0018.

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In chapter 8, a general overview was provided on the dominant sources of organic matter in estuarine systems. In general, estuarine organic matter is derived from a multitude of natural and anthropogenic allochthonous and autochthonous sources that originate across a freshwater to seawater continuum. Knowledge of sources, reactivity, and fate of organic matter are critical in understanding the role of estuarine and coastal systems in global biogeochemical cycles (Simoneit, 1978; Hedges and Keil, 1995; Bianchi and Canuel, 2001). Due to a wide diversity of organic matter sources and the dynamic
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Botle, Akshay, Sayli Salgaonkar, Gayatri Barabde, and Mihir Herlekar. "Abatement of pharmaceutical compounds in wastewater using green nanomaterials: an eco-friendly alternative to conventional nanomaterials." In Detection and Treatment of Emerging Contaminants in Wastewater. IWA Publishing, 2024. http://dx.doi.org/10.2166/9781789063752_0227.

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Abstract Pharmaceuticals and their remnants have been acknowledged for their ability to save many lives, but they have also developed a new set of emerging pollutants due to the difficulty in treating them in wastewater worldwide. Increased consumption of drugs has led to adverse impacts on aquatic ecosystems. Even at low levels, these contaminants cause various problems because of their persistent nature and long-lasting negative effects. Therefore, various conventional methods such as activated sludge process, chemical precipitation, membrane filtration, ozonation, adsorption, and photocatal
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Conference papers on the topic "Global chemical reactivity"

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Malatji, Residence, Michel Kalenga, and Kasongo Didier Nyembwe. "A REVIEW ON THE USAGE OF BIOCHAR AS AN ALTERNATIVE REDUCTANT IN THE PYROMETALLURGICAL TREATMENT OF ORES." In 24th SGEM International Multidisciplinary Scientific GeoConference 2024. STEF92 Technology, 2024. https://doi.org/10.5593/sgem2024v/4.2/s17.11.

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Carbon emission has increasingly become a topic of the day. Carbothermic reduction processes and energy generating units have for years used generic carbonaceous materials contributing to high carbon pollution. Ongoing investigations are showing good prospects. This paper corroborates a comprehensive review on the potential of biochar as an innovative and sustainable alternative to traditional carbon sources in pyrometallurgical processes, addressing the environmental ithreats caused by fossil fuel use, such as greenhouse gas emissions and global warming, and the urgent need for greener reduct
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Faizan, Mohd, Ziya Afroz, Sheeraz Ahmad Bhat, Mohamad Jane Alam, Shabbir Ahmad, and Afaq Ahmad. "Anharmonic vibrational spectroscopy, NBO charges and global chemical reactivity studies on the charge transfer PDCA−.AHMP+ single crystal using DFT calculations." In DAE SOLID STATE PHYSICS SYMPOSIUM 2017. Author(s), 2018. http://dx.doi.org/10.1063/1.5028967.

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Zhang, Yu, Alexander Voice, Yuanjiang Pei, Michael Traver, and David Cleary. "A Computational Investigation of Fuel Chemical and Physical Properties Effects on Gasoline Compression Ignition in a Heavy-Duty Diesel Engine." In ASME 2017 Internal Combustion Engine Division Fall Technical Conference. American Society of Mechanical Engineers, 2017. http://dx.doi.org/10.1115/icef2017-3664.

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Gasoline compression ignition (GCI) offers the potential to reduce criteria pollutants while achieving high fuel efficiency in heavy-duty diesel engines. This study aims to investigate the fuel chemical and physical properties effects on GCI operation in a heavy-duty diesel engine through closed-cycle, 3-D computational fluid dynamics (CFD) combustion simulations, investigating both mixing-controlled combustion (MCC) at 18.9 compression ratio (CR) and partially premixed combustion (PPC) at 17.3 CR. For this work, fuel chemical properties were studied in terms of the primary reference fuel (PRF
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Craddock, Paul R., Jeffrey Miles, Sangcheol Yoon, Soham Sheth, and Laurent Mosse. "Geochemical Logging to Anticipate CO2 Reactions: New Reactivity Estimates and CO2 Storage Simulations." In 2024 SPWLA 65th Annual Symposium. Society of Petrophysicists and Well Log Analysts, 2024. https://doi.org/10.30632/spwla-2024-0140.

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Large-scale geological storage of CO2 is widely considered necessary to mitigate detrimental effects on the climate. Discussions of formation evaluation in carbon capture and storage (CCS) often focus on the central themes of capacity, injectivity, and containment. The chemical reactions induced by CO2 in rock-fluid systems are usually a secondary consideration, representing one of the less well-developed aspects of CO2 storage assessment. The impact of CO2-driven reactions can range from negligible to significant, depending on lithology and fluid composition. Water evaporates into dry CO2, en
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Huang, Mingdi, Sandeep Gowdagiri, Xander M. Cesari, and Matthew A. Oehlschlaeger. "Diesel Engine Simulations and Experiments: Fuel Variability Effects on Ignition." In ASME 2014 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2014. http://dx.doi.org/10.1115/imece2014-37336.

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The chemical composition and properties of fuels used in compression-ignition engines can influence engine performance significantly. Consequently, the modeling of fuel chemistry within computational fluid dynamics (CFD) simulations of diesel and other compression ignition engines is important. Modern detailed chemical mechanisms may provide predictive modeling of fuel chemistry; however, they are generally far too computationally expensive for use in CFD. We present simulations of diesel engine combustion, focusing on the prediction of ignition, using the CONVERGE CFD software package. A CFD
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Fehsenfeld, Fred C. "Trace species in the atmosphere: air quality problems and measurement requirements and validation." In OSA Annual Meeting. Optica Publishing Group, 1989. http://dx.doi.org/10.1364/oam.1989.wz1.

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There is evidence that air quality on a global scale is threatened by the systematic change in the atmospheric concentration of a variety of trace compounds. These compounds range from those that are not chemically reactive in the lower atmosphere (troposphere), such as the chlorofluoromethanes (CFM), to very reactive compounds, such as the oxides of nitrogen (NO x ) and the nonmethane hydrocarbons (NMHC). Although all the compounds cause significant problems concerning air quality on a regional or even global scale, the type of data required to obtain the necessary information concerning thei
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Diévart, Pascal, Jing Gong, and Yiguang Ju. "A Comparative Study of the Kinetics of Ethyl and Methyl Esters in Diffusion Flame Extinction." In ASME 2013 Heat Transfer Summer Conference collocated with the ASME 2013 7th International Conference on Energy Sustainability and the ASME 2013 11th International Conference on Fuel Cell Science, Engineering and Technology. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/ht2013-17086.

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The rapid growth of eco-friendly biomass derived fuels in transportation requires a fundamental understanding of the uniqueness of their oxidation and combustion characteristics. This paper focuses on one specific class of biofuels, namely Fatty Acids Ethyl Esters (FAEE). A counterflow configuration was employed to measure the extinction limits of the diffusion flames of four ethyl esters (ethyl-butanoate, pentanoate, heptanoate, and nonanoate). The results were compared to that of methyl esters (Diévart et al., 2012, Proceedings of the Combustion Institute, 34). It was observed that both meth
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Gokulakrishnan, P., R. Joklik, D. Viehe, A. Trettel, E. Gonzalez-Juez, and M. Klassen. "Optimization of Reduced Kinetic Models for Reactive Flow Simulations." In ASME Turbo Expo 2013: Turbine Technical Conference and Exposition. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/gt2013-95215.

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A robust optimization scheme, known as rkmGen, for reaction rate parameter estimation has been developed for the generation of reduced kinetics models of practical interest for reactive flow simulations. It employs a stochastic optimization algorithm known as Simulated Annealing, and is implemented in C++ and coupled with Cantera, a chemical kinetics software package, to automate the reduced kinetic mechanism generation process. Reaction rate parameters in reduced order models can be estimated by optimizing against target data generated from a detailed model or by experiment. Target data may b
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Braun-Unkhoff, Marina, Jens Dembowski, Jürgen Herzler, Jürgen Karle, Clemens Naumann, and Uwe Riedel. "Alternative Fuels Based on Biomass: An Experimental and Modeling Study of Ethanol Co-Firing to Natural Gas." In ASME Turbo Expo 2014: Turbine Technical Conference and Exposition. American Society of Mechanical Engineers, 2014. http://dx.doi.org/10.1115/gt2014-26714.

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In response to the limited resources of fossil fuels as well as to their combustion contributing to global warming through CO2 emissions, it is currently discussed to which extent future energy demands can be satisfied by using biomass and biogenic by-products, e.g. by co-firing. However, new concepts and new unconventional fuels for electric power generation require a re-investigation of at least the gas turbine burner if not the gas turbine itself to ensure a safe operation and a maximum range in tolerating fuel variations and combustion conditions. Within this context, alcohols, in particul
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Nassan, T. H., M. Hossain, A. Nascimento, and M. Amro. "Drilling Natural Hydrogen Exploration and Production Wells: A Sustainable Frontier in the Global Energy Transition." In SPE Europe Energy Conference and Exhibition. SPE, 2025. https://doi.org/10.2118/225573-ms.

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Abstract This research assesses the unique challenges and opportunities associated with drilling for natural hydrogen, and its exploration and production wells compared to conventional hydrocarbon wells. It emphasizes the significance of safely drilling hydrogen wells in the exploration and production of natural hydrogen as a green energy source, offering a sustainable solution for the global energy transition. Through a comprehensive review and case studies, it identifies key technical challenges, examines their impacts, and proposes strategies to ensure safe drilling operations and maintain
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