Special Issue "Advanced Chemical Reaction Kinetics of Pharmaceutical Processes"

A special issue of Processes (ISSN 2227-9717). This special issue belongs to the section "Pharmaceutical Processes".

Deadline for manuscript submissions: closed (31 May 2021).

Special Issue Editors

Dr. Abdollah Koolivand
E-Mail Website
Guest Editor
Department of Chemical & Biomolecular Engineering, University of Maryland, College Park, MD 20740, USA
Interests: modeling, dynamic simulation, optimization, and process control of chemical processes; complex fluid interfaces, transport phenomena, and advanced reaction kinetics with applications in polymerization systems; microfluidic reactors; batch and continuous manufacturing of pharmaceutical processes
Prof. Dr. Blaž Likozar
E-Mail Website
Guest Editor
Department of Catalysis and Chemical Reaction Engineering, National Institute of Chemistry, Hajdrihova 19, SI-1001 Ljubljana, Slovenia
Interests: reaction engineering; reactor engineering; heterogeneous catalysis; process optimization; process intensification; valorization; multiscale modeling; density functional theory; kinetic Monte Carlo; computational fluid dynamics; thermodynamics; reaction kinetics; microkinetics; transport phenomena; heat transfer; mass transfer; fluid mechanics; unit operations; separations
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Special Issue Information

Dear Colleagues,

Reaction engineering is a discipline in which fundamental principles of chemical engineering, including heat and mass transfer, thermodynamic and fluid dynamics, are often blended together with kinetics. Reaction engineering is involved in many processes, from (renewable) chemical to alternative energy, and food and pharmaceutical processes.

This Special Issue aims to integrate the novel advances in the development of theoretical, computational, and experimental works on advanced chemical reactions to address scientific and technical difficulties/opportunities related to (bio) pharmaceutical processes.

Recent advances in computer hardware, numerical methods. and computational chemistry make it possible to develop and solve kinetic models of complicated pharmaceutical processes. The integration of existing chemical and physical models with emerging statistical and computational tools can serve as a promising route toward the automated design and optimization of (catalytic) pharmaceutical processes.

The combination of a mechanistic and nonmechanistic modeling approach with experimental methods that utilize kinetic data and uncertainty provides a suitable framework to balance the complexity and accuracy of pharmaceutical systems.

Formulating novel kinetic theories to explain new and/or unexpected experimental results for both microscopic and macroscopic reaction problems, as well as improving the understanding of earlier works, and exploring the relation between reaction phenomena in pharmaceutical fields, is desirable.

Topics include but are not limited to the following:

  • Design and control of multiphase pharmaceutical reactor systems;
  • Experimental studies, mechanistic modeling, flowsheet simulation, process control, and process optimization for the following reaction systems during drug development:
    • Kinetic and mechanisms of heterogeneous catalysis, e.g., reaction mechanisms at the molecular level for atom- and energy-efficient conversions; chemical transformation of molecules on catalytic surfaces;
    • Application and environmental impacts of catalysts in pharmaceutical processes;
  • Fundamental understanding of structure–property relationships in catalysts and pharmaceutical materials;
  • Enhanced understanding of drug substance stability, e.g., degradation due to oxidation by kinetic rate determination;
  • Alternative route of drug substance synthesis based on quantitative coupling of experiment/theory for kinetic reactions;
  • Kinetic of drug synthesis by a continuous manufacturing approach, such as flow chemistry;
  • Recent advancements in numerical simulations of reaction–diffusion phenomena;
  • Monte Carlo simulations for enhance pharmaceutical kinetic understanding;
  • Bioreactor design and role of reaction mechanism in drug product development;
  • Polymer reaction engineering for affordable medical diagnostics such as kinetic of relevant polymerization systems.

Dr. Abdollah Koolivand
Prof. Dr. Blaž Likozar
Guest editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Processes is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2000 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • advance kinetic reactions
  • pharmaceutical processes
  • drug substance and drug product manufacturing
  • mechanistic modeling
  • data-driven reaction mechanism
  • simulation and computational approach
  • flowsheet modeling

Published Papers (2 papers)

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Research

Article
mAb Production Modeling and Design Space Evaluation Including Glycosylation Process
Processes 2021, 9(2), 324; https://0-doi-org.brum.beds.ac.uk/10.3390/pr9020324 - 09 Feb 2021
Cited by 5 | Viewed by 767
Abstract
Due to high demand, monoclonal antibodies (mAbs) production needs to be efficient, as well as maintaining a high product quality. Quality by design (QbD) via predictive process modeling greatly facilitates process understanding and can be used to adjust process parameters to further improve [...] Read more.
Due to high demand, monoclonal antibodies (mAbs) production needs to be efficient, as well as maintaining a high product quality. Quality by design (QbD) via predictive process modeling greatly facilitates process understanding and can be used to adjust process parameters to further improve the unit operations. In this work, mechanistic and dynamic kriging models are developed to capture the protein productivity and glycan fractions under different temperatures and pH levels. The design of experiments is used to generate input and output data for model training. The dynamic kriging model shows good performance in capturing the dynamic profiles of cell cultures and glycosylation using only limited input data. The developed model is further used for feasibility analysis, and successfully identifies the operating design space, maintaining high productivity and guaranteed product quality. Full article
(This article belongs to the Special Issue Advanced Chemical Reaction Kinetics of Pharmaceutical Processes)
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Article
A Multi-Scale Approach to Modeling the Interfacial Reaction Kinetics of Lipases with Emphasis on Enzyme Adsorption at Water-Oil Interfaces
Processes 2020, 8(9), 1082; https://0-doi-org.brum.beds.ac.uk/10.3390/pr8091082 - 02 Sep 2020
Cited by 1 | Viewed by 1393
Abstract
The enzymatic hydrolysis of triglycerides with lipases (EC 3.1.1.3.) involves substrates from both water and oil phases, with the enzyme molecules adsorbed at the water-oil (w/o) interface. The reaction rate depends on lipase concentration at the interface and the available interfacial area in [...] Read more.
The enzymatic hydrolysis of triglycerides with lipases (EC 3.1.1.3.) involves substrates from both water and oil phases, with the enzyme molecules adsorbed at the water-oil (w/o) interface. The reaction rate depends on lipase concentration at the interface and the available interfacial area in the emulsion. In emulsions with large drops, the reaction rate is limited by the surface area. This effect must be taken into account while modelling the reaction. However, determination of the interfacial saturation is not a trivial matter, as enzyme molecules have the tendency to unfold on the interface, and form multi-layer, rendering many enzyme molecules unavailable for the reaction. A multi-scale approach is needed to determine the saturation concentration with specific interfacial area so that it can be extrapolated to droplet swarms. This work explicitly highlights the correlation between interfacial adsorption and reaction kinetics, by integration of the adsorption kinetics into the enzymatic reaction. The rate constants were fitted globally against data from both single droplet and drop swarm experiments. The amount of adsorbed enzymes on the interface was measured in a single drop with a certain surface area, and the enzyme interfacial loading was estimated by Langmuir adsorption isotherm. Full article
(This article belongs to the Special Issue Advanced Chemical Reaction Kinetics of Pharmaceutical Processes)
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