Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles

Discerning complex reaction networks using automated generators

Sergio Vernuccio and Linda J. Broadbelt
AIChE Journal 65 (8) (2019)
DOI: 10.1002/aic.16663
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28th European Symposium on Computer Aided Process Engineering

Ana R. Costa da Cruz, Jan Verstraete, Nadège Charon and Jean-François Joly
Computer Aided Chemical Engineering, 28th European Symposium on Computer Aided Process Engineering 43 1559 (2018)
DOI: 10.1016/B978-0-444-64235-6.50272-2
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Did you say: “Methodology for process development at IFP Energies nouvelles: a plea for process intensification”?

Jean-Claude Charpentier
Oil & Gas Science and Technology – Revue d’IFP Energies nouvelles 71 (3) E3 (2016)
DOI: 10.2516/ogst/2016014
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Bismuth as Smart Material and Its Application in the Ninth Principle of Sustainable Chemistry

Ayodele Temidayo Odularu
Journal of Chemistry 2020 1 (2020)
DOI: 10.1155/2020/9802934
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Microkinetic Modeling: A Tool for Rational Catalyst Design

Ali Hussain Motagamwala and James A. Dumesic
Chemical Reviews 121 (2) 1049 (2021)
DOI: 10.1021/acs.chemrev.0c00394
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Surface reaction kinetics of the methanol synthesis and the water gas shift reaction on Cu/ZnO/Al2O3

Bruno Lacerda de Oliveira Campos, Karla Herrera Delgado, Stefan Wild, Felix Studt, Stephan Pitter and Jörg Sauer
Reaction Chemistry & Engineering 6 (5) 868 (2021)
DOI: 10.1039/D1RE00040C
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Latent disciplinal clashes concerning the batch dissolution of minerals, and their wider implications

Victor W. Truesdale and Jim Greenwood
Environmental Chemistry 15 (2) 113 (2018)
DOI: 10.1071/EN17199
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The chemistry of chemical recycling of solid plastic waste via pyrolysis and gasification: State-of-the-art, challenges, and future directions

Onur Dogu, Matteo Pelucchi, Ruben Van de Vijver, et al.
Progress in Energy and Combustion Science 84 100901 (2021)
DOI: 10.1016/j.pecs.2020.100901
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Experimental and Kinetic Production of Ethanol Using Mucilage Juice Residues from Cocoa Processing

Teresa Romero Cortes, Jaime A. Cuervo-Parra, Víctor José Robles-Olvera, Eduardo Rangel Cortes and Pablo A. López Pérez
International Journal of Chemical Reactor Engineering 16 (11) (2018)
DOI: 10.1515/ijcre-2017-0262
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Generalizing Gillespie’s Direct Method to Enable Network-Free Simulations

Ryan Suderman, Eshan D. Mitra, Yen Ting Lin, et al.
Bulletin of Mathematical Biology 81 (8) 2822 (2019)
DOI: 10.1007/s11538-018-0418-2
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Predici as a Polymer Engineers’ Tool for the Synthesis of Polymers via Anionic Polymerization

Felix Kandelhard and Prokopios Georgopanos
Industrial & Engineering Chemistry Research 60 (30) 11373 (2021)
DOI: 10.1021/acs.iecr.1c01319
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Accelerating Kinetic Parameter Identification by Extracting Information from Transient Data: A Hydroprocessing Study Case

Ngoc-Yen-Phuong Cao, Benoit Celse, Denis Guillaume, Isabelle Guibard and Joris W. Thybaut
Catalysts 10 (4) 361 (2020)
DOI: 10.3390/catal10040361
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Novel four-dimensional approach for the structural characterization of neutral nitrogen compounds in vacuum gas oils using UHPLC-IM-QqToF analysis

Julie Guillemant, Alexandra Berlioz-Barbier, Luis P. de Oliveira, et al.
Analytica Chimica Acta 1169 338611 (2021)
DOI: 10.1016/j.aca.2021.338611
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Kinetic Assessment of the Simultaneous Hydrodesulfurization of Dibenzothiophene and the Hydrogenation of Diverse Polyaromatic Structures

Edgar M. Morales-Valencia, Carlos O. Castillo-Araiza, Sonia A. Giraldo and Víctor G. Baldovino-Medrano
ACS Catalysis 8 (5) 3926 (2018)
DOI: 10.1021/acscatal.8b00629
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Using Equation-Free Computation to Accelerate Network-Free Stochastic Simulation of Chemical Kinetics

Yen Ting Lin, Lily A. Chylek, Nathan W. Lemons and William S. Hlavacek
The Journal of Physical Chemistry B 122 (24) 6351 (2018)
DOI: 10.1021/acs.jpcb.8b02960
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Molecular Reconstruction of Naphtha via Limited Bulk Properties: Methods and Comparisons

Yu Ren, Zuwei Liao, Jingyuan Sun, Binbo Jiang, Jingdai Wang, Yongrong Yang and Qing Wu
Industrial & Engineering Chemistry Research 58 (40) 18742 (2019)
DOI: 10.1021/acs.iecr.9b03290
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Stochastic Modeling and Simulation Approach for Industrial Fixed-Bed Hydrocrackers

Anton Alvarez-Majmutov and Jinwen Chen
Industrial & Engineering Chemistry Research 56 (24) 6926 (2017)
DOI: 10.1021/acs.iecr.7b01743
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Identification and Observability of Lumped Kinetic Models for Vacuum Gas Oil Hydrocracking

Zoltán Till, Tamás Varga, Laura Szabó and Tibor Chován
Energy & Fuels 31 (11) 12654 (2017)
DOI: 10.1021/acs.energyfuels.7b02040
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Using Structural Kinetic Modeling To Identify Key Determinants of Stability in Reaction Networks

Nicole J. Carbonaro and Ian F. Thorpe
The Journal of Physical Chemistry A 121 (26) 4982 (2017)
DOI: 10.1021/acs.jpca.7b01852
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Open Data in Catalysis: From Today's Big Picture to the Future of Small Data

Pedro S. F. Mendes, Sébastien Siradze, Laura Pirro and Joris W. Thybaut
ChemCatChem 13 (3) 836 (2021)
DOI: 10.1002/cctc.202001132
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Molecular reconstruction: Recent progress toward composition modeling of petroleum fractions

Yu Ren, Zuwei Liao, Jingyuan Sun, et al.
Chemical Engineering Journal 357 761 (2019)
DOI: 10.1016/j.cej.2018.09.083
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A Monte Carlo method for the simulating hydrotreating of bio-oil model compounds

A.R. Costa da Cruz, J.J. Verstraete, N. Charon and J.-F. Joly
Chemical Engineering Journal 377 120144 (2019)
DOI: 10.1016/j.cej.2018.10.081
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Pyrolysis of Alkanes: A Computational Approach

Ekin Esme Baş, Seda Karahan, Ziya Köstereli, Mert Haktanır and Viktorya Aviyente
The Journal of Physical Chemistry A 124 (28) 5700 (2020)
DOI: 10.1021/acs.jpca.0c02858
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Thermodynamically Consistent Kinetic Model for the Naphtha Reforming Process

Andrey N. Zagoruiko, Alexander S. Belyi and Mikhail D. Smolikov
Industrial & Engineering Chemistry Research 60 (18) 6627 (2021)
DOI: 10.1021/acs.iecr.0c05653
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Advances in Enzyme Technology

Emmanuel M. Papamichael, Haralambos Stamatis, Panagiota-Yiolanda Stergiou, Athanasios Foukis and Olga A. Gkini
Advances in Enzyme Technology 71 (2019)
DOI: 10.1016/B978-0-444-64114-4.00003-0
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Competition of Secondary versus Tertiary Carbenium Routes for the Type B Isomerization of Alkenes over Acid Zeolites Quantified by Ab Initio Molecular Dynamics Simulations

Jérôme Rey, Pascal Raybaud, Céline Chizallet and Tomáš Bučko
ACS Catalysis 9 (11) 9813 (2019)
DOI: 10.1021/acscatal.9b02856
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Generating Energy and Greenhouse Gas Inventory Data of Activated Carbon Production Using Machine Learning and Kinetic Based Process Simulation

Mochen Liao, Stephen Kelley and Yuan Yao
ACS Sustainable Chemistry & Engineering 8 (2) 1252 (2020)
DOI: 10.1021/acssuschemeng.9b06522
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Multicomponent and multi-dimensional modeling and simulation of adsorption-based carbon dioxide separation

R. Ben-Mansour, M. Basha and N.A.A. Qasem
Computers & Chemical Engineering 99 255 (2017)
DOI: 10.1016/j.compchemeng.2017.01.040
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Modeling of Reaction and Deactivation Kinetics in Methanol-to-Olefins Reaction on SAPO-34

Min-Kyung Lee, Jinsu Kim, Jun-Hyung Ryu, Young-Seek Yoon, Chul-Ung Kim, Soon-Yong Jeong and In-Beum Lee
Industrial & Engineering Chemistry Research 58 (29) 13227 (2019)
DOI: 10.1021/acs.iecr.9b01940
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Evaluating the Benefits of Data Fusion and PARAFAC for the Chemometric Analysis of FT-ICR MS Data Sets from Gas Oil Samples

Julie Guillemant, Marion Lacoue-Nègre, Alexandra Berlioz-Barbier, Luis P. de Oliveira, Florian Albrieux, Jean-François Joly and Ludovic Duponchel
Energy & Fuels 34 (7) 8195 (2020)
DOI: 10.1021/acs.energyfuels.0c01104
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Thermal/catalytic cracking of hydrocarbons for the production of olefins; a state-of-the-art review III: Process modeling and simulation

Mohammad Fakhroleslam and Seyed Mojtaba Sadrameli
Fuel 252 553 (2019)
DOI: 10.1016/j.fuel.2019.04.127
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Recent developments in investigating reaction chemistry and transport effects in biomass fast pyrolysis: A review

Khursheed B. Ansari, Bushra Kamal, Sidra Beg, Md. Aquib Wakeel Khan, Mohd Shariq Khan, Mohammed K. Al Mesfer and Mohd. Danish
Renewable and Sustainable Energy Reviews 150 111454 (2021)
DOI: 10.1016/j.rser.2021.111454
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Kinetics of the hydrogen abstraction alkane + O2 → alkyl + HO2 reaction class: an application of the reaction class transition state theory

Maciej Baradyn and Artur Ratkiewicz
Structural Chemistry 31 (2) 731 (2020)
DOI: 10.1007/s11224-019-01459-x
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A framework for developing a structure-based lumping kinetic model for the design and simulation of refinery reactors

Thuy T.H. Nguyen, Shogo Teratani, Ryuzo Tanaka, Akira Endo and Masahiko Hirao
Computers & Chemical Engineering 106 385 (2017)
DOI: 10.1016/j.compchemeng.2017.06.025
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Stabilization time modeling for hydroprocessing: Identification of the dominant factors

Ngoc-Yen-Phuong Cao, Benoit Celse, Denis Guillaume, Isabelle Guibard and Joris W. Thybaut
Chemical Engineering Science 213 115392 (2020)
DOI: 10.1016/j.ces.2019.115392
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Atmospheric hydrodeoxygenation of bio-oil oxygenated model compounds: A review

Hamed Pourzolfaghar, Faisal Abnisa, Wan Mohd Ashri Wan Daud and Mohamed Kheireddine Aroua
Journal of Analytical and Applied Pyrolysis 133 117 (2018)
DOI: 10.1016/j.jaap.2018.04.013
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Kinetic modeling with automatic reaction network generator, an application to naphtha steam cracking

Yu Ren, Gaoshun Guo, Zuwei Liao, et al.
Energy 207 118204 (2020)
DOI: 10.1016/j.energy.2020.118204
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Molecular Reconstruction of Hydrocarbons and Sulfur-Containing Compounds in Atmospheric and Vacuum Gas Oils

Aleksandar Bojkovic, Thomas Dijkmans, Hang Dao Thi, Marko Djokic and Kevin M. Van Geem
Energy & Fuels 35 (7) 5777 (2021)
DOI: 10.1021/acs.energyfuels.0c04025
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Synthesis, characterization and optical properties of Co2+ doped PbS nanocrystals

M.A. Mora-Ramírez, M. Chávez Portillo, A. Reyes Díaz and O. Portillo Moreno
Optik 238 166629 (2021)
DOI: 10.1016/j.ijleo.2021.166629
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On the origin of the difference between type A and type B skeletal isomerization of alkenes catalyzed by zeolites: The crucial input of ab initio molecular dynamics

Jérôme Rey, Axel Gomez, Pascal Raybaud, Céline Chizallet and Tomáš Bučko
Journal of Catalysis 373 361 (2019)
DOI: 10.1016/j.jcat.2019.04.014
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OntoRepliCov: an Ontology-Based Approach for Modeling the SARS-CoV-2 Replication Process

Wissame Laddada, Lina F. Soualmia, Cecilia Zanni-Merk, Ali Ayadi, Claudia Frydman, India L’Hote and Isabelle Imbert
Procedia Computer Science 192 487 (2021)
DOI: 10.1016/j.procs.2021.08.050
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Iterative lumping approach for representing lipid feedstocks in fatty acid distillation simulation and optimization

Pieter Nachtergaele, Tobias Somer, Bastiaan Gelaude, et al.
AIChE Journal 67 (6) (2021)
DOI: 10.1002/aic.17235
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Mathematical approach to compute the molecular composition of hydrothermal liquefaction‐derived renewable crude oil

Nikhlesh Saxena, Vishwas Prabhu, Himanshu Chandra, Rajaram Ghadge, Ramesh Bhujade and Ajit Sapre
AIChE Journal 67 (9) (2021)
DOI: 10.1002/aic.17303
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Lumped Approach for Reactive Transport of Organic Compound Mixtures through Simulated Aquifer Sands in Lab-Scale Column Tests

Jin Chul Joo, Hee Sun Moon and Sun Woo Chang
Water 12 (11) 3103 (2020)
DOI: 10.3390/w12113103
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Fe(II) Redox Chemistry in the Environment

Jianzhi Huang, Adele Jones, T. David Waite, Yiling Chen, Xiaopeng Huang, Kevin M. Rosso, Andreas Kappler, Muammar Mansor, Paul G. Tratnyek and Huichun Zhang
Chemical Reviews 121 (13) 8161 (2021)
DOI: 10.1021/acs.chemrev.0c01286
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Development of Consistent Kinetic Models Derived from a Microkinetic Model of the Methanol Synthesis

Bruno Lacerda de Oliveira Campos, Karla Herrera Delgado, Stephan Pitter and Jörg Sauer
Industrial & Engineering Chemistry Research 60 (42) 15074 (2021)
DOI: 10.1021/acs.iecr.1c02952
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Effect of experimental data accuracy on stochastic reconstruction of complex hydrocarbon mixture

Nikita Glazov, Pavel Dik and Andrey Zagoruiko
Catalysis Today 378 202 (2021)
DOI: 10.1016/j.cattod.2020.12.022
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Hydrocracking of complex mixtures: From bulk properties, over fundamental kinetics to detailed product composition

César G. Pernalete, Javier Ibáñez, Pedro S.F. Mendes, Kevin M. Van Geem and Joris W. Thybaut
Catalysis Today 378 189 (2021)
DOI: 10.1016/j.cattod.2021.06.010
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CRFlowLib — Chemically Reacting Flow Library

Americo Cunha and Luis Fernando Figueira da Silva
Software Impacts 11 100206 (2022)
DOI: 10.1016/j.simpa.2021.100206
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Molecular Kinetic Modeling of Catalytic Naphtha Reforming: A Review of Complexities and Solutions

Syed A. Ali, Ali H. Alshareef, Rajesh Theravalappil, Hassan S. Alasiri and Mohammad M. Hossain
Catalysis Reviews 1 (2022)
DOI: 10.1080/01614940.2021.2008622
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A Review of Modelling of the FCC Unit–Part I: The Riser

Thabang W. Selalame, Raj Patel, Iqbal M. Mujtaba and Yakubu M. John
Energies 15 (1) 308 (2022)
DOI: 10.3390/en15010308
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Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis

Miguel Steiner and Markus Reiher
Topics in Catalysis 65 (1-4) 6 (2022)
DOI: 10.1007/s11244-021-01543-9
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Multiscale Modeling as a Tool for the Prediction of Catalytic Performances: The Case of n-Heptane Hydroconversion in a Large-Pore Zeolite

Jean-Marc Schweitzer, Jérôme Rey, Charles Bignaud, Tomáš Bučko, Pascal Raybaud, Maïlys Moscovici-Mirande, Frédéric Portejoie, Christophe James, Christophe Bouchy and Céline Chizallet
ACS Catalysis 12 (2) 1068 (2022)
DOI: 10.1021/acscatal.1c04707
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Pablo A. Lopez Perez, Teresa Romero Cortes, Omar Santos, Dulce Jazmin Hernandez Melchor, V. Pena Caballero and F. Martinez Farias
1 (2018)
DOI: 10.1109/CONCAPAN.2018.8596444
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On-The-Fly Kinetics of the Hydrogen Abstraction by Hydroperoxyl Radical: An Application of the Reaction Class Transition State Theory

Maciej Baradyn and Artur Ratkiewicz
Frontiers in Chemistry 9 (2022)
DOI: 10.3389/fchem.2021.806873
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Recent Progress in Direct DME Synthesis and Potential of Bifunctional Catalysts

Soudeh Banivaheb, Stephan Pitter, Karla Herrera Delgado, Michael Rubin, Jörg Sauer and Roland Dittmeyer
Chemie Ingenieur Technik 94 (3) 240 (2022)
DOI: 10.1002/cite.202100167
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A novel kinetic model for a cocoa waste fermentation to ethanol reaction and its experimental validation

Eduardo Alvarado-Santos, Ricardo Aguilar-López, M. Isabel Neria-González, Teresa Romero-Cortés, Víctor José Robles-Olvera and Pablo A. López-Pérez
Preparative Biochemistry & Biotechnology 1 (2022)
DOI: 10.1080/10826068.2022.2056746
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Bhavana, an Ayurvedic Pharmaceutical Method and a Versatile Drug Delivery Platform to Prepare Potentiated Micro-Nano-Sized Drugs: Core Concept and Its Current Relevance

Rohit Sharma, Prashant Bedarkar, Deepak Timalsina, Anand Chaudhary, Pradeep Kumar Prajapati and Kumaran S
Bioinorganic Chemistry and Applications 2022 1 (2022)
DOI: 10.1155/2022/1685393
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Prediction of Crude Oil Saturate Content from a SimDist Assay

H. W. Yarranton
Energy & Fuels 36 (16) 8809 (2022)
DOI: 10.1021/acs.energyfuels.2c00836
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Catalytic Conversion of Alkenes on Acidic Zeolites: Automated Generation of Reaction Mechanisms and Lumping Technique

Elsa Koninckx, Joseph G. Colin, Linda J. Broadbelt and Sergio Vernuccio
ACS Engineering Au 2 (3) 257 (2022)
DOI: 10.1021/acsengineeringau.2c00004
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Multi-Scale Modeling of Plastic Waste Gasification: Opportunities and Challenges

Sepehr Madanikashani, Laurien A. Vandewalle, Steven De Meester, Juray De Wilde and Kevin M. Van Geem
Materials 15 (12) 4215 (2022)
DOI: 10.3390/ma15124215
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Structural assessment of lumped reaction networks with correlating parameters

Zoltán Till, Tamás Varga, János Sója, Norbert Miskolczi and Tibor Chován
Energy Conversion and Management 209 112632 (2020)
DOI: 10.1016/j.enconman.2020.112632
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Synergies, cooperation and other effects: a review for hydroconversion catalysts

Pedro S.F. Mendes, João M. Silva, M. Filipa Ribeiro, Antoine Daudin and Christophe Bouchy
Catalysis Today 356 260 (2020)
DOI: 10.1016/j.cattod.2019.08.055
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Molecular reconstruction of vacuum gas oils using a general molecule library through entropy maximization

Na Wang, Chong Peng, Zhenmin Cheng and Zhiming Zhou
Chinese Journal of Chemical Engineering 48 21 (2022)
DOI: 10.1016/j.cjche.2021.06.007
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Catalytic lignin valorisation by depolymerisation, hydrogenation, demethylation and hydrodeoxygenation: Mechanism, chemical reaction kinetics and transport phenomena

Tina Ročnik, Blaž Likozar, Edita Jasiukaitytė-Grojzdek and Miha Grilc
Chemical Engineering Journal 448 137309 (2022)
DOI: 10.1016/j.cej.2022.137309
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Automation of Data-Driven Rate Equation Screening for Heterogeneously Catalyzed Reactions

Vasco A. C. Saltão, Joris W. Thybaut, Laura Pirro, Filipe G. Freire and Pedro S. F. Mendes
Industrial & Engineering Chemistry Research 61 (37) 13841 (2022)
DOI: 10.1021/acs.iecr.2c01920
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Recent progress in hydrotreating kinetics and modeling of heavy oil and residue: A review

Dduha Chehadeh, Xiaoliang Ma and Hamza Al Bazzaz
Fuel 334 126404 (2023)
DOI: 10.1016/j.fuel.2022.126404
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Andrea Locaspi, Matteo Ferri, Francesco Serse, Matteo Maestri and Matteo Pelucchi
60 21 (2022)
DOI: 10.1016/bs.ache.2022.09.002
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A Review of Kinetic Modeling Methodologies for Complex Processes

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