Bibliografias temáticas / Kinetic modelling, density functional theory (DFT)

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Literatura científica selecionada sobre o tema "Kinetic modelling, density functional theory (DFT)"

Autor: Grafiati
Publicado: 29 de março de 2025

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Artigos de revistas sobre o assunto "Kinetic modelling, density functional theory (DFT)"

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Sibanda, David, Sunday Temitope Oyinbo, and Tien-Chien Jen. "A review of atomic layer deposition modelling and simulation methodologies: Density functional theory and molecular dynamics." Nanotechnology Reviews 11, no. 1 (2022): 1332–63. http://dx.doi.org/10.1515/ntrev-2022-0084.

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Abstract The use of computational modelling and simulation methodologies has grown in recent years as researchers try to understand the atomic layer deposition (ALD) process and create new microstructures and nanostructures. This review article explains and simplifies two simulation methodologies, molecular dynamics and the density functional theory (DFT), in solving atomic layer deposition problems computationally. We believe that these simulation methodologies are powerful tools that can be utilised in atomic layer deposition. DFT is used to solve problems in surface science and catalysis (p
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Žula, Matej, Miha Grilc, Andrii Kostyniuk, et al. "Biorefining Twin Transition: Digitalisation for Bio-based Chemicals/Materials - Discovery, Design and Optimisation." CHIMIA 77, no. 12 (2023): 816–26. http://dx.doi.org/10.2533/chimia.2023.816.

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The article discusses the production of platform chemicals from various biological sources, including glycerol, lignin, cellulose, bio-oils, and sea products. It presents the results of catalytic and downstream processes involved in the conversion of these biomass-derived feedstocks. The experimental approaches are complemented by numerical descriptions, ranging from density functional theory (DFT) calculations to kinetic modellingof the experimental data. This multi-scale modelling approach helps to understand the underlying mechanisms and optimize the production of platform chemicals from re
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Taifan, William, Adam A. Arvidsson, Eric Nelson, Anders Hellman, and Jonas Baltrusaitis. "CH4 and H2S reforming to CH3SH and H2 catalyzed by metal-promoted Mo6S8 clusters: a first-principles micro-kinetic study." Catalysis Science & Technology 7, no. 16 (2017): 3546–54. http://dx.doi.org/10.1039/c7cy00857k.

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Density Functional Theory (DFT) and microkinetic modelling of CH<sub>4</sub> and H<sub>2</sub>S reactions to form CH<sub>3</sub>SH and H<sub>2</sub> as a first step in elucidating complex pathways in oxygen-free sour gas reforming was performed.
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Krayovskyy, Volodymyr, Volodymyr Pashkevych, Andriy Horpenuk, et al. "RESEARCH OF THERMOMETRIC MATERIAL Er1-xScxNiSb. I. MODELLING OF PERFORMANCES." Measuring Equipment and Metrology 82, no. 2 (2021): 16–21. http://dx.doi.org/10.23939/istcmtm2021.02.016.

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Automated The results of modeling performances of the semiconductor solid solution Er1-xScxNiSb are presented, which can be a promising thermometric material for the manufacture of sensitive elements of thermoelectric and electroresistive thermocouples. Fullprof Suite software was used to model the crystallographic characteristics of the Er1-xScxNiSb thermometric material. Modeling of the electronic structure of Er1-xScxNiSb was performed by Coring-Kon-Rostocker methods in the approximation of coherent potential and local density using the exchange-correlation potential Moruzzi-Janak-Williams
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Miran, Hussein A., Mohammednoor Altarawneh, Zainab N. Jaf, M. Mahbubur Rahman, Mansour H. Almatarneh, and Zhong-Tao Jiang. "Influence of the variation in the Hubbard parameter (U) on activation energies of CeO2-catalysed reactions." Canadian Journal of Physics 98, no. 4 (2020): 385–89. http://dx.doi.org/10.1139/cjp-2019-0065.

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Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO2) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO2-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in
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Dogru Mert, Basak, Mehmet Erman Mert, Gülfeza Kardas, and Birgül Yazici. "The experimental and quantum chemical investigation for two isomeric compounds as aminopyrazine and 2-amino-pyrimidine against mild steel corrosion." Anti-Corrosion Methods and Materials 63, no. 5 (2016): 369–76. http://dx.doi.org/10.1108/acmm-12-2014-1480.

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Purpose The purpose of this paper is to investigate the adsorption and corrosion inhibition of two isomeric compounds (C4H5N3) as aminopyrazine (AP) and 2-amino-pyrimidine (2AP) on mild steel (MS) in 0.5 M HCl. The study was a trial to combine experimental and modelling studies and research effect of molecular geometry on inhibition effect of inhibitor molecules. Design/methodology/approach The thermodynamic, kinetic and quantum parameters were determined. The electrochemical impedance spectroscopy and anodic polarisation measurements were obtained. The scanning electron microscope was used fo
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Wang, Ying, and Daniel John Blackwood. "Exploring the Kinetics of Oxygen Reduction Reaction in Relation to Pitting Corrosion Resistance in Fe-Cr Alloys." ECS Meeting Abstracts MA2024-01, no. 18 (2024): 1241. http://dx.doi.org/10.1149/ma2024-01181241mtgabs.

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Pitting corrosion, a major concern in materials science and engineering, threatens critical metallic structures and components. Its implications reach across daily life and industries such as energy, transportation, and infrastructure, potentially causing environmental harm, economic losses, and even loss of life. This complex process is influenced by factors including material composition, local environment, and mechanical stresses.1 Once initiated, pit propagation rates are largely dependent on the magnitude of the supporting cathodic current available from the oxygen reduction reaction (ORR
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Jaberi, Ali, Michel L. Trudeau, Jun Song, and Raynald Gauvin. "On the Study of Lithium Diffusivity in Lithium Nickel Manganese Cobalt Oxide Cathodes." ECS Meeting Abstracts MA2022-01, no. 2 (2022): 381. http://dx.doi.org/10.1149/ma2022-012381mtgabs.

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Climate change, population growth, and rising fossil fuel prices have encouraged governments and scientists for alternate energy resources. This energy transition requires a high-performance energy storage device to satisfy the high energy and power demand and lithium-ion battery (LIB) is one of the promising one. The performance of these batteries ultimately relies on the properties of their components. In this regard, to meet the high-power demand in high-power applications (such as electric vehicles (EVs) and hybrid EVs), materials with rapid lithium transport are required. Lithium Nickel M
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Luisier, Mathieu, Jan Aeschlimann, Jonathan Backman, et al. "(Invited) Advanced Modeling of Nanoscale Devices." ECS Meeting Abstracts MA2023-01, no. 33 (2023): 1849. http://dx.doi.org/10.1149/ma2023-01331849mtgabs.

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Moore’s scaling law has survived during more than 50 years because the transistor fabrication recipes have been continuously adapted and technology boosters have been gradually introduced, e.g. strain, high- dielectrics, or 3-D FinFETs. The driving force behind these innovations has always been the intuition of clever researchers who benefited from classical technology computer aided design (TCAD) tools. The latter have been used in the semiconductor industry since the end of the 1970’s, when the first 2-D simulations of CMOS devices became feasible on a supercomputer [1]. Over the last 40 yea
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Homma, Takayuki, Masahiro Kunimoto, and Masahiro Yanagisawa. "(Invited) Approaches for Mechanistic Understanding of Electrodeposition Processes for Fabricating Micro/Nano Structures and Devices." ECS Meeting Abstracts MA2023-01, no. 27 (2023): 1757. http://dx.doi.org/10.1149/ma2023-01271757mtgabs.

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Electrochemical deposition processes have precise controllability, selectivity and uniformity, and have been widely applied for fabricating various functional micro/nano structures and devices. In order to achieve further higher controllability for developing reliable process for manufacturing, molecular-level understanding of the deposition processes is required. Furthermore, this can be be also utilized to understand various applications such as the electrode processes of secondary batteries using metal anodes and so on. For this, we have attempted to apply theoretical approaches such as den
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Teses / dissertações sobre o assunto "Kinetic modelling, density functional theory (DFT)"

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Vorms, Evgeniia. "Cinétique de l’oxydation de l’hydrate d’hydrazine et d’autres combustibles sans carbone sur électrode de nickel." Electronic Thesis or Diss., Strasbourg, 2025. http://www.theses.fr/2025STRAF003.

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La production d'énergie électrochimique à partir de combustibles sans carbone a récemment suscité un grand intérêt. Ce manuscrit se concentre sur l'étude du mécanisme de la réaction d'oxydation de l'hydrazine (HHOR) sur des électrodes de Ni et le compare avec ceux des réactions d'oxydation du borohydrure et de l’ammoniac-borane (BOR, ABOR). Les sites métalliques de Ni ont été identifiés comme les sites catalytiques pour la HHOR, la BOR et l'ABOR, tandis que la présence de sites de Ni (hydr)oxydés a un effet négatif sur l'activité sans influencer clairement le mécanisme réactionnel. Sur la base
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Gonzalez, Calderon Juan David. "Molecular and Kinetic Modelling of the Ammonia Oxidation on Platinum." Thesis, The University of Sydney, 2017. http://hdl.handle.net/2123/17683.

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The thesis contributes to the fundamental understanding of the chemistry of ammonia oxidation on platinum. The research concentrates on determining the kinetic and reaction mechanisms for the NH3(g) oxidation with O2(g) on flat and stepped platinum surfaces using first-principles methodologies. The research finds direct applications in the modelling of the NO(g) production from NH3(g), a significant key step in the HNO¬3 manufacture through the Ostwald process. This process is industrially very significant because nearly all of the world's HNO3 is made from NH3(g), and most of the world’s HNO3
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O'Kennedy, Sean James. "A kinetic and thermodynamic study of procyanidin oligomer conformation by 1H NMR and DFT." Thesis, Stellenbosch : Stellenbosch University, 2015. http://hdl.handle.net/10019.1/98054.

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Razumovskiy, Vsevolod. "Thermodynamic and kinetic properties of Fe-Cr and TiC-ZrC alloys from Density Functional Theory." Doctoral thesis, KTH, Materialteknologi, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-96285.

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The complete and accurate thermodynamic and kinetic description of any systemis crucialfor understanding and predicting its properties. A particular interest is in systemsthat are used for some practical applications and have to be constantly improved usingmodification of their composition and structure. This task can be quite accuratelysolved at a fundamental level by density functional theory methods. Thesemethods areapplied to two practically important systems Fe-Cr and TiC-ZrC.The elastic properties of pure iron and substitutionally disordered Fe-Cr alloy are investigatedas a function of t
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Afaneh, Akef. "Computational investigations of the electronic structure of molecular mercury compounds: ion-selective sensors." Springer International Publishing AG, 2012. http://hdl.handle.net/1993/30661.

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This thesis presents the basic concepts of electronic structure theory and the chemical properties of mercury. The theoretical foundation of DFT and the consequences of relativity are also introduced. The electronic structure of Hg(II) ions, [Hg(L)n(H2O)m]q (L = HO-, Cl-, HS-, S2-) has been studied. We show, in this thesis, that the charge transfer (that is calculated from the hard-soft-acid-base principle (Pearson’s principle)), the total NBO charge and the interaction energies are strongly correlated. Our studies indicate the effect of the solvent on the global electrophilicity, the charge t
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Baniahmad, Ata. "QUANTUM MECHANICAL Study and Modelling of MOLECULAR ELECTRONIC DEVICES." Master's thesis, Alma Mater Studiorum - Università di Bologna, 2017. http://amslaurea.unibo.it/13193/.

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Molecular electronics pursues the use of molecules as fundamental electronic components. The inherent properties of molecules such as nano-size, low cost, scalability, and self-assembly are seen by many as a perfect complement to conventional silicon electronics. Molecule based electronics has captured the attention of a broad cross section of the scientific community. In molecular electronic devices, the possibility of having channels that are just one atomic layer thick, is perhaps the most attractive feature that takes the attention to graphene.The conductivity, stability, uniformity, compo
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Nour, Zalfa. "Modélisation de l'adsorption des molécules à fort impact sur l'environnement et la santé dans des matériaux nanoporeux en couplant des approches quantiques et classiques." Thesis, Montpellier, Ecole nationale supérieure de chimie, 2011. http://www.theses.fr/2011ENCM0001/document.

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L'adsorption de CO dans la faujasite échangée au CuI et au Na+ a été modélisée à l'aide des approches quantiques (DFT) et classiques (Monte Carlo). Grâce à l'approche DFT, la surface d'énergie potentielle de la faujasite a été explorée. Différents types d'interactions de CO avec les cations ont été identifiés, pour chacune les effets induits par l'adsorption de CO aux niveaux structural et énergétique ont été analysés, et le calcul de la fréquence de vibration de CO a été réalisé. Grâce aux valeurs obtenues, une nouvelle attribution des spectres d'adsorption de CO dans CuY et NaY a été établie
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COMISSO, ALESSIO. "MODELLING THE SELF-ASSEMBLY OF SUPRAMOLECULAR NANOSTRUCTURES ADSORBED ON METALLIC SUBSTRATES." Doctoral thesis, 2007. http://hdl.handle.net/10077/2528.

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2005/2006<br>The term Nanotechnology is used to describe a variety of techniques to fabricate materials and devices at the nanoscale. Nano-techniques include those used for fabrication of nanowires, those used in semiconductor fabrication such as deep ultraviolet and electron beam lithography, focused ion beam machining, nanoimprint lithography, atomic layer deposition, molecular vapor deposition, and the ones including molecular self-assembly techniques. All these methods are still being developed and not all of them were devised with the sole purpose of creating devices for nanotechno
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Hapka, Michał. "Expanding the predictive power of DFT: modelling of gold complexes and noncovalent open-shell interactions." Doctoral thesis, 2015. https://depotuw.ceon.pl/handle/item/1312.

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Praca doktorska mgra Michała Hapki prezentuje rozwój metodologii oraz zastosowań teorii funkcjonału gęstości elektronowej (DFT). W części poświęconej rozwojowi metodologii wprowadzone zostały dwa nowe sformułowania rachunku zaburzeń o adaptowanej symetrii (SAPT) oparte o opis oddziałujących monomerów metodą Kohna-Shama. Pierwsze z nich wykorzystuje opis monomerów przy pomocy funkcjonałów gęstości elektronowej o poprawnej asymptotyce (LRC od ang. long-range corrected functionals). Wprowadzona metoda LRC-SAPT łaczy w sobie korzyści wynikające z zapewnienia poprawnego asymptotycznego zachowania p
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(11159943), Pilsun Yoo. "INVESTIGATION OF CHEMISTRY IN MATERIALS USING FIRST-PRINCIPLES METHODS AND MACHINE LEARNING FORCE FIELDS." Thesis, 2021.

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The first-principles methods such as density functional theory (DFT) often produce quantitative predictions for physics and chemistry of materials with explicit descriptions of electron’s behavior. We were able to provide information of electronic structures with chemical doping and metal-insulator transition of rare-earth nickelates that cannot be easily accessible with experimental characterizations. Moreover, combining with mean-field microkinetic modeling, we utilized the DFT energetics to model water gas shift reactions catalyzed by Fe3O4at steady-state and determined favorab
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Livros sobre o assunto "Kinetic modelling, density functional theory (DFT)"

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Eriksson, Olle, Anders Bergman, Lars Bergqvist, and Johan Hellsvik. Density Functional Theory. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198788669.003.0001.

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Density functional theory (DFT) has established itself as a very capable platform for modelling from first principles electronic, optical, mechanical and structural properties of materials. Starting out from the Dirac equation for the many-body system of electrons and nuclei, an effective theory has been developed allowing for materials specific and parameter free simulations of non-magnetic and magnetic solid matter. In this Chapter an introduction will be given to DFT, the Hohenberg-Kohn theorems, the Kohn-Sham equation, and the formalism for how to deal with non-collinear magnetism.
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Capítulos de livros sobre o assunto "Kinetic modelling, density functional theory (DFT)"

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Sharma, A. K., Gokul Ram Nishad, P. K. Vishwakarma, and P. S. Jaget. "Density functional theory (DFT)-based molecular modeling." In Computational Modelling and Simulations for Designing of Corrosion Inhibitors. Elsevier, 2023. http://dx.doi.org/10.1016/b978-0-323-95161-6.00001-1.

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Polak, Elias, Kimberly J. Daas, and Stefan Vuckovic. "The adiabatic connection formalism in DFT – theory and practice." In Chemical Modelling. Royal Society of Chemistry, 2024. https://doi.org/10.1039/9781837672554-00001.

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The adiabatic connection formalism yielding an exact expression to exchange–correlation functional, has been instrumental in building DFT approximations. Here, we derive and analyze the density-fixed adiabatic connection (AC), which gives an exact expression of the DFT’s exchange–correlation functional. We give an outline of the exact features of the key AC quantities, yielding physical constraints for constructing approximations to the exchange–correlation functional. Lastly, inspired by recent progress in the AC developments in wave function theories, we discuss the similarities and differences between the AC in DFT and wave function formalisms.
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Raissi, Hanen, Imen Chérif, Hajer Ayachi, et al. "Structure-Property Relationships in Benzofurazan Derivatives: A Combined Experimental and DFT/TD-DFT Investigation." In Density Functional Theory - Recent Advances, New Perspectives and Applications [Working Title]. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.99246.

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In this work we seek to understand and to quantify the reactivity of benzofurazan derivatives toward secondary cyclic amines, like pyrrolidine, piperidine and morpholine, acting as nucleophile groups in SNAr reactions. For this aim, physico-chemical and structural descriptors were determined experimentally and theoretically using the DFT/B3LYP/6-31+ g (d,p) methodology. Thus, different 4-X-7-nitrobenzofurazans (X = OCH3, OC6H5 and Cl) and products corresponding to the electrophilic aromatic substitution by pyrrolidine, piperidine and morpholine, were investigated. Particularly, the HOMO and LUMO energy levels of the studied compounds, determined by Cyclic Voltammetry (CV) and DFT calculations, were used to evaluate the electrophilicity index (ω). The latter was exploited, according to Parr’s approach, to develop a relationship which rationalizes the kinetic data previously reported for the reactions of the 4-X-7-nitrobenzofurazans with nucleophiles cited above. Moreover, the Parr’s electrophilicity index (ω) of these benzofurazans determined in this work were combined with their electrophilicity parameters (E), reported in preceding papers, was found to predict the unknown electrophilicity parameters E of 4-piperidino, 4-morpholino and 4-pyrrolidino-7-nitrobenzofurazan. In addition, the relationship between the Parr’s electrophilicity index (ω) and Hammett constants σ, has been used as a good model to predict the electronic effect of the nucleophile groups. Finally, we will subsequently compare the electrophilicity index (ω) and the electrophilicity parameters (E) of these series of 7-X-4-nitrobenzofurazans with the calculated dipole moment (μ) in order to elucidate general relationships between E, ω and μ.
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Kusunoki, Masami. "Distinct Roles of the Principal Exchange-Correlation Energy and the Secondary Correlation Energy Functionals in the MGC-SDFT-UHFD Decoupling." In Density Functional Theory - New Perspectives and Applications [Working Title]. IntechOpen, 2023. http://dx.doi.org/10.5772/intechopen.111746.

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The Kohn-Sham formalism for the density functional theory (DFT) proposed a half-century ago has been the extensive motive force for the material science community, despite it is incomplete because of its problematic notion of eternally-unknown correlation energy functional including a separated part of kinetic energy. Here, we widely explain an alternative method recently discovered by us, i.e. the multiple grand canonical spin DFT (MGC-SDFT) in the unrestricted Hartree-Fock-Dirac (MGC-SDFT-UHFD) approximation. It is proved that the correlation energy functional consists of well-defined principal and secondary parts: the former yields the principal internal energy functional responsible for a set of the one-body quasi-particle spectra defined by the respective ground and excited states with each natural LCAO-MO as well as a set of the expected values of Heisenberg spin Hamiltonian, and the latter does a well-defined spin-dependent perturbation energy responsible for some many-body effects. An application will be made to explain why the water-splitting S1-state Mn4CaO5-clusters in photosystem II can exhibit two different EPR signals, called “g4.8” and “g12-multiline”. Moreover, the secondary correlation energy part will be shown to promote Cooper-pairings of Bloch-electrons near Fermi level in the superconductor, provided that their eigenstates might be exactly determined by the MGC-SDFT-UHFD method.
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Banjare, Manoj Kumar, Kamalakanta Behera, and Ramesh Kumar Banjare. "Electrochemical principles of corrosion inhibition: fundamental and computational aspects of density functional theory (DFT)." In Computational Modelling and Simulations for Designing of Corrosion Inhibitors. Elsevier, 2023. http://dx.doi.org/10.1016/b978-0-323-95161-6.00007-2.

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Rahman, Shofiur, Paris E. Georghiou, and Abdullah Alodhayb. "Density functional theory (DFT) models for the desulfurization and extraction of sulfur compounds from fuel oils using ionic liquids." In Modelling of Chemical Process Systems. Elsevier, 2023. http://dx.doi.org/10.1016/b978-0-12-823869-1.00011-9.

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