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

Improved bioethanol production from cocoa agro‐industrial waste optimization based on reaction rate rules

Ricardo Aguilar‐López, Pablo A. López‐Pérez, Ricardo Femat and Eduardo Alvarado‐Santos
Journal of Chemical Technology & Biotechnology 100 (4) 768 (2025)
https://doi.org/10.1002/jctb.7815

Integrating chemical artificial intelligence and cognitive computing for predictive analysis of biological pathways: a case for intrinsically disordered proteins

Orkid Coskuner-Weber, Pier Luigi Gentili and Vladimir N. Uversky
Biophysical Reviews (2025)
https://doi.org/10.1007/s12551-025-01286-x

Computational Fluid Dynamics Simulation and Reaction Network Modelling for the Hydrothermal Liquefaction of Shorea Wood Sawdust

Mohamed Elhassan, Muhammad Raziq Rahimi Kooh, Yuan-Fong Chou Chau and Rosnah Abdullah
Energies 18 (5) 1145 (2025)
https://doi.org/10.3390/en18051145

Mechanistic Exploration and Kinetic Modeling Through In Silico Data Generation and Probabilistic Machine Learning Analysis

Xiao Li, Reza Amirmoshiri, Colton R. Davis, Indu Muthancheri, Antoine de Gombert, Saeed Moayedpour, Sven Jager, Andreas R. Rötheli and Yasser Jangjou
Industrial & Engineering Chemistry Research 64 (13) 6825 (2025)
https://doi.org/10.1021/acs.iecr.4c04301

On simulating thin-film processes at the atomic scale using machine-learned force fields

S. Kondati Natarajan, J. Schneider, N. Pandey, J. Wellendorff and S. Smidstrup
Journal of Vacuum Science & Technology A 43 (3) (2025)
https://doi.org/10.1116/6.0004288

Data-Driven Kinetic Reaction Networks for Separation Chemistry

Jiyoung Lee, Logan J. Augustine, Graeme Henkelman, Ping Yang and Danny Perez
Journal of Chemical Theory and Computation 21 (10) 5182 (2025)
https://doi.org/10.1021/acs.jctc.4c01783

Prediction and evaluation of multiple output machine learning methods for ethylene oligomerization and aromatization kinetics modeling

Bingbing Luo and Fang Jin
Reaction Chemistry & Engineering (2025)
https://doi.org/10.1039/D4RE00586D

Hybrid model of multimodal based on data enhancement and lumped reaction kinetics: Applying to industrial ebullated-bed residue hydrogenation unit

Jian Long, Mengru Zhang, Anlan Li, Cheng Huang and Dong Xue
Chinese Journal of Chemical Engineering 78 284 (2025)
https://doi.org/10.1016/j.cjche.2024.10.019

Cracking the physical insight of power law models: Bridging the gap between macroscopic kinetics and surface coverages

Fernando Vega‐Ramon, Alexander W. Rogers, Christopher Hardacre and Dongda Zhang
AIChE Journal 71 (1) (2025)
https://doi.org/10.1002/aic.18616

Evaluation of the reaction order and kinetic modeling of Domanic oil shale upgrading at supercritical water conditions

Guillermo Félix, Richard Djimasbe, Alexis Tirado, Mikhail A. Varfolomeev and Jorge Ancheyta
The Journal of Supercritical Fluids 215 106418 (2025)
https://doi.org/10.1016/j.supflu.2024.106418

Insights into Error Control Mechanisms in Biological Processes: Copolymerization and Enzyme-Kinetics Revisited

Tripti Midha, Anatoly B. Kolomeisky and Oleg A. Igoshin
The Journal of Physical Chemistry B 128 (23) 5612 (2024)
https://doi.org/10.1021/acs.jpcb.4c02173

A sequential lumped kinetic modelling approach for the co-pyrolysis of plastic mixtures with a heavy refinery intermediate product in a tubular reactor

Sebastian-Mark Lorbach, Andreas E. Lechleitner, Teresa Schubert and Markus Lehner
Reaction Chemistry & Engineering 9 (7) 1883 (2024)
https://doi.org/10.1039/D4RE00075G

Engine-out hydrocarbon speciation and DOC reaction modeling for dual-fuel combustion concept

Antonio García, José V Pastor, Javier Monsalve-Serrano and Álvaro Fogué-Robles
International Journal of Engine Research 25 (11) 2088 (2024)
https://doi.org/10.1177/14680874241262048

Molecular Reconstruction of Heavy Petroleum Fractions: A Bayesian Approach

Helton S. Maciel, Diego T. Fernandes, Charlles R. A. Abreu, Argimiro R. Secchi and Frederico W. Tavares
Energy & Fuels 38 (16) 15085 (2024)
https://doi.org/10.1021/acs.energyfuels.4c00889

Usefulness of Lumped Kinetic Modeling

Sebastian-Mark Lorbach, Andreas Erwin Lechleitner, Fabian Zapf and Markus Lehner
Chem & Bio Engineering 1 (7) 623 (2024)
https://doi.org/10.1021/cbe.4c00032

Deep insights on the Co-pyrolysis of tea stem and polyethylene terephthalate (PET): Unveiling synergistic effects and detailed kinetic modeling

Hamidreza Najafi, Zahra Rezaei Laye and Mohammad Amin Sobati
Journal of Environmental Chemical Engineering 12 (5) 113906 (2024)
https://doi.org/10.1016/j.jece.2024.113906

Simulation of a 1MWth biomass chemical looping gasification process based on kinetic and pyrolysis models

Mingyang Dai, Tuo Guo, Xiude Hu, Jingjing Ma and Qingjie Guo
International Journal of Hydrogen Energy 80 298 (2024)
https://doi.org/10.1016/j.ijhydene.2024.07.154

Molecular-Level Catalytic Reforming Kinetic Model Based on Modified Structure-Oriented Lumping

Zilong Jiang, Guangqing Cai, Ye Ji, Lei Yang, Wei Chen, Xinping Wang and Qunsheng Li
Industrial & Engineering Chemistry Research (2024)
https://doi.org/10.1021/acs.iecr.3c04531

Fast Molecular Reconstruction of the Chemical Composition of Complex Hydrocarbon Mixtures

N. A. Glazov and A. N. Zagoruiko
Theoretical Foundations of Chemical Engineering 58 (6) 2053 (2024)
https://doi.org/10.1134/S0040579525601104

A five-lump coupled kinetic model for residue hydrodesulfurization in an ebullated bed based on hydrocracking model

Xiaodong Cheng, Hailong Ge, Hexu Ma, Huihong Zhu, Tao Yang, Xiangdong Tan and Shuandi Hou
Fuel 362 130878 (2024)
https://doi.org/10.1016/j.fuel.2024.130878

Combining Isothermal and Adiabatic Mode Experiments for Kinetic Constant Estimation: Application to the Hydrogenation of 5-(Hydroxymethyl)furfural (5-HMF)

Sebastien Leveneur
Industrial & Engineering Chemistry Research 63 (10) 4362 (2024)
https://doi.org/10.1021/acs.iecr.3c04346

Kinetic Modeling Enables Understanding of Off-Cycle Processes in Pd-Catalyzed Amination of Five-Membered Heteroaryl Halides

Elaine Reichert Raguram, Jakob C. Dahl, Klavs F. Jensen and Stephen L. Buchwald
Journal of the American Chemical Society 146 (48) 33035 (2024)
https://doi.org/10.1021/jacs.4c10488

Reaction network and kinetic modeling for the direct catalytic cracking of Arabian light crude oil to chemicals

Isa Al Aslani, Gontzal Lezcano, Juan Manuel Colom, Arwa Alahmadi, Tuiana Shoinkhorova, Alla Dikhtiarenko, Mengmeng Cui, Lujain Alfilfil, Isidoro Morales Osorio, Khalid Almajnouni, Pedro Castaño and Jorge Gascon
Chemical Engineering Journal 498 154981 (2024)
https://doi.org/10.1016/j.cej.2024.154981

Robust data curation for improved kinetic modeling in oxidative coupling of methane using high-throughput reactors

Gontzal Lezcano, Abdullah Gobouri, Natalia Realpe, Shekhar R. Kulkarni, Vijay K. Velisoju and Pedro Castaño
Chemical Engineering Science 283 119412 (2024)
https://doi.org/10.1016/j.ces.2023.119412

Interpretable reconstruction of naphtha components using property-based extreme gradient boosting and compositional-weighted Shapley additive explanation values

Yi Shi, Weimin Zhong, Xin Peng, Minglei Yang and Wei Du
Chemical Engineering Science 284 119462 (2024)
https://doi.org/10.1016/j.ces.2023.119462

Hydrodesulfurization kinetic modeling of mixed Feedstocks: An approach using structure-oriented lumping for complex diesel oils

Mengfei Wang, Heping Yang, Xiaowei Bai, Zhenghua Dai, Yunpeng Zhao, Yanjun Hu and Jian Li
Fuel 374 132496 (2024)
https://doi.org/10.1016/j.fuel.2024.132496

Effect of Reaction Pathways on the Kinetic Modeling of Aquathermolysis of Heavy Oils

Guillermo Félix, Alexis Tirado, Mikhail A. Varfolomeev and Jorge Ancheyta
Industrial & Engineering Chemistry Research 63 (42) 17836 (2024)
https://doi.org/10.1021/acs.iecr.4c02643

Thermal conversion potential of tea stems: Experimental investigation, reaction mechanism, and kinetic modeling

Hamidreza Najafi, Zahra Rezaei Laye and Mohammad Amin Sobati
Industrial Crops and Products 207 117753 (2024)
https://doi.org/10.1016/j.indcrop.2023.117753

Mechanism study and techno-economic analysis for new carbon-based structural units

Md Tarik Hossain, Chooikim Lau, Paul Behrens and Kam Ng
Journal of Building Engineering 97 110791 (2024)
https://doi.org/10.1016/j.jobe.2024.110791

Linear-Decoupling Enables Accurate Speed and Accuracy Predictions for Copolymerization Processes

Tripti Midha, Anatoly B. Kolomeisky and Oleg A. Igoshin
The Journal of Physical Chemistry Letters 15 (37) 9361 (2024)
https://doi.org/10.1021/acs.jpclett.4c02132

Microwave catalytic pyrolysis of heavy oil: A lump kinetic study approach

Mohammad Monzavi and Jamal Chaouki
Journal of Analytical and Applied Pyrolysis 179 106472 (2024)
https://doi.org/10.1016/j.jaap.2024.106472

Temperature effect on the steric and polar Taft substituent parameter values

Sindi Baco, Marcel Klinksiek, Mélanie Mignot, Christoph Held, Julien Legros and Sébastien Leveneur
Reaction Chemistry & Engineering 9 (4) 833 (2024)
https://doi.org/10.1039/D3RE00500C

Ali Behrad Vakylabad
1 (2024)
https://doi.org/10.1016/B978-0-443-15181-1.00010-9

Development of a surrogate artificial neural network for microkinetic modeling: case study with methanol synthesis

Bruno Lacerda de Oliveira Campos, Andréa Oliveira Souza da Costa, Karla Herrera Delgado, Stephan Pitter, Jörg Sauer and Esly Ferreira da Costa Junior
Reaction Chemistry & Engineering 9 (5) 1047 (2024)
https://doi.org/10.1039/D3RE00409K

Kinetics of Periodate-Mediated Oxidation of Cellulose

Nazmun Sultana, Ulrica Edlund, Chandan Guria and Gunnar Westman
Polymers 16 (3) 381 (2024)
https://doi.org/10.3390/polym16030381

Physics-informed Neural Network to predict kinetics of biodiesel production in microwave reactors

Valérie Bibeau, Daria Camilla Boffito and Bruno Blais
Chemical Engineering and Processing - Process Intensification 196 109652 (2024)
https://doi.org/10.1016/j.cep.2023.109652

Hybrid Modeling of Methanol to Olefin Reaction Kinetics Based on the Artificial Neural Network

Chengyu Wang, Wei Wang, Yanji Sun, Yanqiu Pan and Siyao Feng
Industrial & Engineering Chemistry Research 63 (12) 5065 (2024)
https://doi.org/10.1021/acs.iecr.3c04190

Low-Temperature-Initiated Cracking of Hydrocarbons to Produce Olefins: Simulation and Comparison of Different Initiators

Yu Ren, Yaoliang Mao, Yudong Shen, Zuwei Liao, Yao Yang, Jingyuan Sun, Binbo Jiang, Jingdai Wang and Yongrong Yang
Industrial & Engineering Chemistry Research (2024)
https://doi.org/10.1021/acs.iecr.3c04006

Predicting solvation energies of free radicals and their mixtures: A robust approach coupling the Peng-Robinson and COSMO-RS models

Francisco Paes, Romain Privat, Jean-Noël Jaubert and Baptiste Sirjean
Journal of Molecular Liquids 401 124641 (2024)
https://doi.org/10.1016/j.molliq.2024.124641

Comparison of Traditional and Sequential Approaches for Estimation of Kinetic Parameters of Heavy Oil Upgrading

Guillermo Félix, Alexis Tirado, Mikhail A. Varfolomeev, Carlos A. Soto-Robles, Eder Lugo-Medina and Jorge Ancheyta
Energy & Fuels 38 (9) 8044 (2024)
https://doi.org/10.1021/acs.energyfuels.4c00426

Hydrocracking of Crude Oil Recovered from Ixachi Onshore Field: Kinetic Modeling by Lumping Approach

Luis A. Soto-Azuara, J. Felipe Sánchez-Minero and Ignacio Elizalde
Arabian Journal for Science and Engineering 49 (6) 8535 (2024)
https://doi.org/10.1007/s13369-024-09053-y

The Formalism of Chemical Thermodynamics Applied to an Oscillatory Multistep Chemical System

Jean P. Montoya, Alexander Contreras-Payares and Daniel Barragán
Ingeniería e Investigación 44 (2) e108212 (2024)
https://doi.org/10.15446/ing.investig.108212

Sarela Alfaro-Cruz, Marcos Zambrano Fernández and Antonio José Obregón La Rosa
520 (2024)
https://doi.org/10.59899/Ges-cono-65-C28

Heavy-Oil Surrogate Formulation Based on FT-ICR MS Analysis

Edwin Guevara, Mohammed Alabbad, Obulesu Chatakonda, Jeffrey W. Kloosterman, Joshua Middaugh, Wen Zhang, Abdul-Hamid Emwas and S. Mani Sarathy
Energy & Fuels 37 (21) 16354 (2023)
https://doi.org/10.1021/acs.energyfuels.3c02134

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)
https://doi.org/10.1016/j.fuel.2022.126404

Simulation of Reaction Pathways of Sulfur Compounds and Product Properties Based on the Molecular-Level Hydrotreating Reaction Model

Lei Ye, Alqubati Murad, Xinglong Qin, Mingxuan Ma, Tianxiao Wang, Zeyi Huang, Xin Han, Xin Pu, Shaokai Huang and Jichang Liu
Industrial & Engineering Chemistry Research 62 (43) 17646 (2023)
https://doi.org/10.1021/acs.iecr.3c02695

Reducing the Number of Experimental Points to Fit Kinetic Models: A Bayesian Approach

Loïc Iapteff, Julien Jacques, Benoit Celse and Victor Costa
Industrial & Engineering Chemistry Research 62 (28) 10903 (2023)
https://doi.org/10.1021/acs.iecr.2c03862

Novel distributed parameter model-based continuous lumping approach: An application to a pilot-plant hydrocracking reactor

Omár Péter Hamadi and Tamás Varga
Chemical Engineering Science 271 118572 (2023)
https://doi.org/10.1016/j.ces.2023.118572

The Effects of Vaporisation Models on the FCC Riser Reactor

Thabang W. Selalame, Raj Patel, Iqbal Mohammed Mujtaba and Yakubu Mandafiya John
Energies 16 (12) 4831 (2023)
https://doi.org/10.3390/en16124831

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 65 (4) 1358 (2023)
https://doi.org/10.1080/01614940.2021.2008622

A multi-population particle swarm optimization algorithm with adaptive patterns of movement for the stochastic reconstruction of petroleum fractions

T.S.S. Dantas, D. Noriler and K.W. Huziwara
Computers & Chemical Engineering 174 108221 (2023)
https://doi.org/10.1016/j.compchemeng.2023.108221

A molecular-level kinetic model for the primary and secondary reactions of polypropylene pyrolysis

Zhe Fu, Qidian Sun, Fang Hua, Shiqi Yang, Ye Ji and Yi Cheng
Journal of Analytical and Applied Pyrolysis 175 106182 (2023)
https://doi.org/10.1016/j.jaap.2023.106182

Calculation of Mass Transfer Limitations for a Gas-Phase Reaction in an Isothermal Fixed Bed Reactor: Tutorial and Sensitivity Analysis

Julieth T. García-Sánchez, Rodrigo Valderrama-Zapata, Luisa F. Acevedo-Córdoba, et al.
ACS Catalysis 13 (10) 6905 (2023)
https://doi.org/10.1021/acscatal.3c01282

Kinetic Models of Deep Hydrotreating Reactions to Produce Ultralow Sulfur Diesel

Juan J. Ríos, Emilio Leal, Fernando Trejo and Jorge Ancheyta
Energy & Fuels 37 (15) 11216 (2023)
https://doi.org/10.1021/acs.energyfuels.3c01466

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, et al.
Preparative Biochemistry & Biotechnology 53 (2) 167 (2023)
https://doi.org/10.1080/10826068.2022.2056746

Zhaoyan Zhang, Dongda Zhang and Ehecatl Antonio del Rio Chanona
24 (2023)
https://doi.org/10.1039/BK9781837670178-00024

Combining DEVS simulation and ontological modeling for hierarchical analysis of the SARS-CoV-2 replication

Ali Ayadi, Claudia Frydman, Wissame Laddada, Isabelle Imbert, Cecilia Zanni-Merk and Lina F Soualmia
SIMULATION 99 (10) 1011 (2023)
https://doi.org/10.1177/00375497231176085

(2023)
https://doi.org/10.1039/BK9781837670178-00001

Kinetic modelling: Regression and validation stages, a compulsory tandem for kinetic model assessment

Sébastien Leveneur
The Canadian Journal of Chemical Engineering 101 (12) 7078 (2023)
https://doi.org/10.1002/cjce.24956

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)
https://doi.org/10.3389/fchem.2021.806873

A Review on Lumped-Kinetic Modelling Methodologies for an industrial FCCU - riser reactor for catalytic cracking

Shrivatsa Korde, Anant Sohale and Prithvi Dake
The Bombay Technologist (2022)
https://doi.org/10.36664/bt/2022/v69i1/172498

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)
https://doi.org/10.1016/j.cjche.2021.06.007

Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis

Miguel Steiner and Markus Reiher
Topics in Catalysis 65 (1-4) 6 (2022)
https://doi.org/10.1007/s11244-021-01543-9

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, et al.
ACS Catalysis 12 (2) 1068 (2022)
https://doi.org/10.1021/acscatal.1c04707

Prediction of Crude Oil Saturate Content from a SimDist Assay

H. W. Yarranton
Energy & Fuels 36 (16) 8809 (2022)
https://doi.org/10.1021/acs.energyfuels.2c00836

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)
https://doi.org/10.1016/j.cej.2022.137309

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)
https://doi.org/10.1021/acsengineeringau.2c00004

Towards Circular Economy: Closing the Loop with Chemical Recycling of Solid Plastic Waste

Andrea Locaspi, Matteo Ferri, Francesco Serse, Matteo Maestri and Matteo Pelucchi
Advances in Chemical Engineering, Towards Circular Economy: Closing the Loop with Chemical Recycling of Solid Plastic Waste 60 21 (2022)
https://doi.org/10.1016/bs.ache.2022.09.002

CRFlowLib — Chemically Reacting Flow Library

Americo Cunha and Luis Fernando Figueira da Silva
Software Impacts 11 100206 (2022)
https://doi.org/10.1016/j.simpa.2021.100206

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)
https://doi.org/10.1002/cite.202100167

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)
https://doi.org/10.3390/ma15124215

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)
https://doi.org/10.3390/en15010308

[Retracted] 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)
https://doi.org/10.1155/2022/1685393

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)
https://doi.org/10.1021/acs.iecr.2c01920

Recent developments in investigating reaction chemistry and transport effects in biomass fast pyrolysis: A review

Khursheed B. Ansari, Bushra Kamal, Sidra Beg, et al.
Renewable and Sustainable Energy Reviews 150 111454 (2021)
https://doi.org/10.1016/j.rser.2021.111454

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)
https://doi.org/10.1002/cctc.202001132

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)
https://doi.org/10.1002/aic.17303

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)
https://doi.org/10.1016/j.cattod.2021.06.010

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)
https://doi.org/10.1016/j.procs.2021.08.050

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)
https://doi.org/10.1021/acs.energyfuels.0c04025

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)
https://doi.org/10.1016/j.pecs.2020.100901

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)
https://doi.org/10.1016/j.ijleo.2021.166629

Microkinetic Modeling: A Tool for Rational Catalyst Design

Ali Hussain Motagamwala and James A. Dumesic
Chemical Reviews 121 (2) 1049 (2021)
https://doi.org/10.1021/acs.chemrev.0c00394

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, et al.
Reaction Chemistry & Engineering 6 (5) 868 (2021)
https://doi.org/10.1039/D1RE00040C

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)
https://doi.org/10.1021/acs.iecr.1c01319

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)
https://doi.org/10.1021/acs.iecr.1c02952

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, Marion Lacoue-Nègre, Jean-François Joly and Ludovic Duponchel
Analytica Chimica Acta 1169 338611 (2021)
https://doi.org/10.1016/j.aca.2021.338611

Fe(II) Redox Chemistry in the Environment

Jianzhi Huang, Adele Jones, T. David Waite, et al.
Chemical Reviews 121 (13) 8161 (2021)
https://doi.org/10.1021/acs.chemrev.0c01286

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)
https://doi.org/10.1021/acs.iecr.0c05653

Effect of experimental data accuracy on stochastic reconstruction of complex hydrocarbon mixture

Nikita Glazov, Pavel Dik and Andrey Zagoruiko
Catalysis Today 378 202 (2021)
https://doi.org/10.1016/j.cattod.2020.12.022

Iterative lumping approach for representing lipid feedstocks in fatty acid distillation simulation and optimization

Pieter Nachtergaele, Tobias de Somer, Bastiaan Gelaude, Joël Hogie, Joris W. Thybaut, Steven de Meester, David Drijvers and Jo Dewulf
AIChE Journal 67 (6) (2021)
https://doi.org/10.1002/aic.17235

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)
https://doi.org/10.1016/j.energy.2020.118204

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)
https://doi.org/10.3390/catal10040361

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)
https://doi.org/10.1016/j.ces.2019.115392

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)
https://doi.org/10.1016/j.cattod.2019.08.055

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)
https://doi.org/10.1021/acs.jpca.0c02858

Bismuth as Smart Material and Its Application in the Ninth Principle of Sustainable Chemistry

Ayodele Temidayo Odularu
Journal of Chemistry 2020 1 (2020)
https://doi.org/10.1155/2020/9802934

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, et al.
Energy & Fuels 34 (7) 8195 (2020)
https://doi.org/10.1021/acs.energyfuels.0c01104

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)
https://doi.org/10.1016/j.enconman.2020.112632

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)
https://doi.org/10.1021/acssuschemeng.9b06522

Article cité par

Article cité :

A Review of Kinetic Modeling Methodologies for Complex Processes

Citations de cet article :