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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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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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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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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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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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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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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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 (2021)
DOI: 10.1021/acs.iecr.1c02952
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A Review of Kinetic Modeling Methodologies for Complex Processes

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