Frontiers in Chemical Engineering | Computational Methods in Chemical Engineering

Original Research

Accepted on 09 Sep 2026

Improving decision-making in energy system modeling by formalizing the scenario-based approach using knowledge management tools

in Computational Methods in Chemical Engineering

Edrisi Muñoz Mata
Turhan Hilmi Demiray

Frontiers in Chemical Engineering

103 views

Original Research

Published on 27 Aug 2026

Mechanistic insight into CBB-G removal by NiO@chitosan beads using molecular docking, fixed-bed analysis, and life cycle assessment

in Computational Methods in Chemical Engineering

Shritee Mishra
Divya Khare
Ramesh Kumar
Shirsendu Banerjee
Byong-Hun Jeon
Jayato Nayak
Sankha Chakrabortty
Suraj K. Tripathy

Frontiers in Chemical Engineering

doi 10.3389/fceng.2026.1887485

795 views

Perspective

Published on 17 Jul 2026

Escaping the rabbit hole: turning information overload into cumulative knowledge again

in Computational Methods in Chemical Engineering

Olimpia Tammaro
Marta Gallo

Frontiers in Chemical Engineering

doi 10.3389/fceng.2026.1905247

676 views

Original Research

Published on 25 Jun 2026

Strategies for large-scale deployment of low-emissions hydrogen for CO2 abatement in petrochemical clusters

in Computational Methods in Chemical Engineering

Tharun Roshan Kumar
Johanna Beiron
V. R. Reddy Marthala
Lars Pettersson
Simon Harvey
Henrik Thunman

Frontiers in Chemical Engineering

doi 10.3389/fceng.2026.1837323

1,553 views

Original Research

Published on 20 May 2026

Comparative assessment of diffusion modeling methods in evaporation problems of liquid bulk cargoes during tanker loading

in Computational Methods in Chemical Engineering

V. Gustov
V. Pshenin
E. Dzhemilev
D. Sakal

Frontiers in Chemical Engineering

doi 10.3389/fceng.2026.1775892

1,598 views

Original Research

Published on 23 Apr 2026

Application of pragmatic modelling to metallurgical processes

in Computational Methods in Chemical Engineering

Kurian J. Vachaparambil
Stein Tore Johansen
Bjørn Tore Løvfall

Frontiers in Chemical Engineering

doi 10.3389/fceng.2026.1676997

1,805 views

Original Research

Published on 27 Jan 2026

A physically based rheological model for predicting the flow behavior of non-newtonian crude oil mixtures under cold climate conditions

in Computational Methods in Chemical Engineering

Alexander Nikolaev
Andrey Goluntsov
Kristina Plotnikova

Frontiers in Chemical Engineering

doi 10.3389/fceng.2026.1736520

2,069 views
3 citations

Original Research

Published on 14 Jan 2026

Steady-state 1D two-phase flow differentiable modeling: learning from field data and inverse problem applications in oil wells

in Computational Methods in Chemical Engineering

Anderson C. Faller
Saon C. Vieira
Marcelo S. de Castro

Frontiers in Chemical Engineering

doi 10.3389/fceng.2025.1687048

5,953 views

Original Research

Published on 17 Dec 2025

4E comparative analysis of energy transition scenarios for the decarbonization of a chocolate factory utilities in Brazil

in Computational Methods in Chemical Engineering

Audrey Novelli Gonçalves
Francisco Mello Fonseca
Alexandre Persuhn Morawski
Pedro Rosseto de Faria
José Joaquim Conceição Soares Santos

Frontiers in Chemical Engineering

doi 10.3389/fceng.2025.1716804

2,391 views

Perspective

Published on 27 Nov 2025

The role of chemical engineering in the organic waste-based circular bioeconomy: what has been done and what still needs to be done. A perspective

in Computational Methods in Chemical Engineering

Antoni Sánchez

Frontiers in Chemical Engineering

doi 10.3389/fceng.2025.1730182

2,792 views
1 citation

Original Research

Published on 27 Oct 2025

Simulation and thermodynamic evaluation of steam cogeneration system configurations for energy recovery from exhaust gases of a carbo-chemical industry

in Computational Methods in Chemical Engineering

Alexsander Luiz Quintão
Brunella Bermudes Prati Sant’ana
Francisco Mello Fonseca
Pedro Rosseto de Faria
José Joaquim Conceição Soares Santos

Frontiers in Chemical Engineering

doi 10.3389/fceng.2025.1695423

2,603 views

Original Research

Published on 29 Apr 2025

Model-aided process development for scalable spray drying of sticky substances

in Computational Methods in Chemical Engineering

Ankur Kapil
Claire Wombwell
Laurel L. Kegel
Michael D. Hamlin

Frontiers in Chemical Engineering

doi 10.3389/fceng.2025.1565916

6,104 views
4 citations

Brief Research Report

Published on 20 Jan 2025

Data analysis-based framework for the design and assessment of chemical process plants: a case study in amine gas-treating systems

in Computational Methods in Chemical Engineering

Rahul Gupta
Gladys Navas
Daniela Galatro

Frontiers in Chemical Engineering

doi 10.3389/fceng.2025.1490825

5,799 views
2 citations

Review

Published on 02 Dec 2024

Navigating industry 4.0 and 5.0: the role of hybrid modelling in (bio)chemical engineering’s digital transition

in Computational Methods in Chemical Engineering

Carina L. Gargalo
Alina A. Malanca
Adem R. N. Aouichaoui
Jakob K. Huusom
Krist V. Gernaey

Frontiers in Chemical Engineering

doi 10.3389/fceng.2024.1494244

9,133 views
32 citations

Original Research

Published on 25 Oct 2024

Bioprocess feeding optimization through in silico dynamic experiments and hybrid digital models—a proof of concept

in Computational Methods in Chemical Engineering

Gianmarco Barberi
Christian Giacopuzzi
Pierantonio Facco

Frontiers in Chemical Engineering

doi 10.3389/fceng.2024.1456402

6,296 views
5 citations

Perspective

Published on 29 Aug 2024

Generative artificial intelligence in chemical engineering spans multiple scales

in Computational Methods in Chemical Engineering

Benjamin Decardi-Nelson
Abdulelah S. Alshehri
Fengqi You

Frontiers in Chemical Engineering

doi 10.3389/fceng.2024.1458156

12,242 views
16 citations

Original Research

Published on 12 Jul 2024

A submerged draw down test calibration method for fully-coupled CFD-DEM modelling

in Computational Methods in Chemical Engineering

Jacob G. Wasserfall
Corné J. Coetzee
Chris J. Meyer

Frontiers in Chemical Engineering

doi 10.3389/fceng.2024.1376974

3,542 views
3 citations

Brief Research Report

Published on 06 Jun 2024

Matchmaking for industrial symbiosis: a digital tool for the identification, quantification and optimisation of symbiotic potential in industrial ecosystems

in Computational Methods in Chemical Engineering

Christos Makropoulos
Nikolaos-Alexandros Kritikos
Christodoulos Pantazis

Frontiers in Chemical Engineering

doi 10.3389/fceng.2024.1363888

5,342 views
6 citations

Original Research

Published on 21 May 2024

Systematic conceptual design strategies for the recovery of metals from E-waste

in Computational Methods in Chemical Engineering

Samarth D. Palav
Ana I. Torres
Lorenz T. Biegler

Frontiers in Chemical Engineering

doi 10.3389/fceng.2024.1388456

6,621 views
5 citations

Editorial

Published on 31 Oct 2023

Editorial: Smart manufacturing: advances and applications of artificial intelligence, machine learning and industrial internet of things in the chemical and biochemical industry

in Computational Methods in Chemical Engineering

Jesus Flores-Cerrillo
Q. Peter He
Jin Wang
Huimin Yu

Frontiers in Chemical Engineering

doi 10.3389/fceng.2023.1309165

4,157 views
6 citations

Original Research

Published on 16 Oct 2023

Data-driven structural synthesis of supercritical CO2 power cycles

in Computational Methods in Chemical Engineering

Tahar Nabil
Mohamed Noaman
Tatiana Morosuk

Frontiers in Chemical Engineering

doi 10.3389/fceng.2023.1144115

4,844 views
8 citations

Methods

Published on 07 Aug 2023

Solubilization of inclusion bodies: insights from explainable machine learning approaches

in Computational Methods in Chemical Engineering

Cornelia Walther
Michael C. Martinetz
Anja Friedrich
Anne-Luise Tscheließnig
Martin Voigtmann
Alexander Jung
Cécile Brocard
Erich Bluhmki
Jens Smiatek

Frontiers in Chemical Engineering

doi 10.3389/fceng.2023.1227620

4,674 views
4 citations

Review

Published on 12 Jul 2023

Review of synergy between machine learning and first principles models for asset integrity management

in Computational Methods in Chemical Engineering

Tianxing Cai
Jian Fang
Sharath Daida
Helen H. Lou

Frontiers in Chemical Engineering

doi 10.3389/fceng.2023.1138283

7,481 views
1 citation

Review

Published on 15 May 2023

Hybrid modeling for biopharmaceutical processes: advantages, opportunities, and implementation

in Computational Methods in Chemical Engineering

Harini Narayanan
Moritz von Stosch
Fabian Feidl
Michael Sokolov
Massimo Morbidelli
Alessandro Butté

Frontiers in Chemical Engineering

doi 10.3389/fceng.2023.1157889

15,597 views
60 citations

82 articles

articles

Improving decision-making in energy system modeling by formalizing the scenario-based approach using knowledge management tools

Mechanistic insight into CBB-G removal by NiO@chitosan beads using molecular docking, fixed-bed analysis, and life cycle assessment

Escaping the rabbit hole: turning information overload into cumulative knowledge again

Strategies for large-scale deployment of low-emissions hydrogen for CO2 abatement in petrochemical clusters

Comparative assessment of diffusion modeling methods in evaporation problems of liquid bulk cargoes during tanker loading

Application of pragmatic modelling to metallurgical processes

A physically based rheological model for predicting the flow behavior of non-newtonian crude oil mixtures under cold climate conditions

Steady-state 1D two-phase flow differentiable modeling: learning from field data and inverse problem applications in oil wells

4E comparative analysis of energy transition scenarios for the decarbonization of a chocolate factory utilities in Brazil

The role of chemical engineering in the organic waste-based circular bioeconomy: what has been done and what still needs to be done. A perspective

Simulation and thermodynamic evaluation of steam cogeneration system configurations for energy recovery from exhaust gases of a carbo-chemical industry

Model-aided process development for scalable spray drying of sticky substances

Data analysis-based framework for the design and assessment of chemical process plants: a case study in amine gas-treating systems

Navigating industry 4.0 and 5.0: the role of hybrid modelling in (bio)chemical engineering’s digital transition

Bioprocess feeding optimization through in silico dynamic experiments and hybrid digital models—a proof of concept

Generative artificial intelligence in chemical engineering spans multiple scales

A submerged draw down test calibration method for fully-coupled CFD-DEM modelling

Matchmaking for industrial symbiosis: a digital tool for the identification, quantification and optimisation of symbiotic potential in industrial ecosystems

Systematic conceptual design strategies for the recovery of metals from E-waste

Editorial: Smart manufacturing: advances and applications of artificial intelligence, machine learning and industrial internet of things in the chemical and biochemical industry

Data-driven structural synthesis of supercritical CO2 power cycles

Solubilization of inclusion bodies: insights from explainable machine learning approaches

Review of synergy between machine learning and first principles models for asset integrity management

Hybrid modeling for biopharmaceutical processes: advantages, opportunities, and implementation