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Thermal Analysis and Multi-Scale Modeling for Chemical Processes

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

Deadline for manuscript submissions: closed (15 August 2023) | Viewed by 10310

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Special Issue Editors

Prof. Dr. Loïc Favergeon

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Mines Saint-Etienne, CNRS, UMR 5307 Laboratory Georges Friedel, Centre SPIN, F-42023 Saint-Etienne, France
Interests: heterogeneous kinetics; solid–gas reactions; thermal analysis; reactor design
Special Issues, Collections and Topics in MDPI journals

Prof. Dr. Nobuyoshi Koga

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Department of Science Education, Division of Educational Sciences, Graduate School of Humanities and Social Sciences, Hiroshima University, 1-1-1 Kagamiyama, Higashi-Hiroshima 739-8524, Japan
Interests: thermal analysis; solid-state reactions; heterogeneous kinetics; chemistry education
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Prof. Dr. Luis A. Perez-Maqueda

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Instituto de Ciencia de Materiales de Sevilla, C.S.I.C–Universidad de Sevilla, C. Américo Vespucio No. 49, 41092 Sevilla, Spain
Interests: solid-state processes; kinetics; materials; thermal energy storage
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Chemical processes are involved in numerous fields, including catalysis, waste treatment, biochemistry, food and polymer sciences, materials processing, and heat storage. Today, sustainable development requires such processes to be more efficient, be more acceptable to society, and leave a smaller environmental impact. To achieve these goals, materials and reactors need to be well-designed and/or optimized based on a detailed description of physical phenomena and chemical reactions. Multi-scale approaches are thereby necessary in order to rely on upward and downward cascades of information between small and larger scales.

Among these various properties, the thermodynamic conditions inside the process are difficult to understand since they are driven not only by the operating conditions but also by the heat and mass transfers, which are influenced in space and time by the chemical reactions that are themselves influenced by thermodynamic conditions. Thus, the process rates and their dependence on thermodynamic parameters (temperature, partial pressures, etc.) are of great importance. The kinetics of thermally stimulated processes is generally measured by thermal analysis techniques such as calorimetry (DSC, for example) and thermogravimetric analysis.

The purpose of this Special Issue is to present a collection of papers that reflect recent developments in the field of multi-scale modeling of chemical processes and highlight the essential role of thermal analysis in understanding the behavior of various chemical processes.

Prof. Dr. Loïc Favergeon
Prof. Dr. Nobuyoshi Koga
Prof. Dr. Luis A. Perez-Maqueda
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

differential scanning calorimetry (DSC)
thermogravimetric analysis (TGA)
process simulation
reaction kinetics
scaling

Published Papers (5 papers)

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Research

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9 pages, 1636 KiB

Open AccessCommunication

New Insights into the Chemical Compatibility of Nitrochitosan with Potential Energetic Molecules

by Ahmed Fouzi Tarchoun, Djalal Trache, Mohamed Abderrahim Hamouche, Amir Abdelaziz, Salim Chelouche, Hani Boukeciat and Thomas M. Klapötke

Processes 2023, 11(11), 3060; https://doi.org/10.3390/pr11113060 - 25 Oct 2023

Cited by 1 | Viewed by 894

Abstract

This study provides new insights into the compatibility of a promising energetic polysaccharide, called nitrochitosan (NCS), with energy-rich ammonium perchlorate (AP), ammonium nitrate (AN), and hydrazine 3-nitro-1,2,4-triazol-5-one (HNTO) molecules, in order to survey their application prospects in solid rocket propellants and explosives. For this purpose, differential scanning calorimetry (DSC) and thermogravimetric (TGA) analyses were carried out to accurately evaluate the chemical compatibility of NCS with the selected energetic molecules following the STANAG 4147 criterion. Fourier transform infrared spectroscopy (FTIR), as a non-thermal complementary technique, was also performed to further elucidate the eventual structural alterations occurring in the physical mixtures (NCS/AP, NCS/AN, and NCS/HNTO). Based on DSC results, the maximum exothermic peak temperature difference between NCS (T_peak = 164.7 °C) and the as-prepared NCS/AP (T_peak = 164.3 °C), NCS/AN (T_peak = 204.3 °C), and NCS/HNTO (T_peak = 197.0 °C) admixtures is found to be lower than 4 °C. Moreover, TGA experiments showed that the observed mass losses of the physical mixtures are lower than the sum of the weight losses of their respective individual compounds. Therefore, thermal results demonstrated the excellent chemical compatibility of NCS with the corresponding energetic molecules. In addition, FTIR measurements highlighted the absence of chemical interactions between NCS and the selected AP, AN, and HNTO. Therefore, a deep investigation into the characteristics of such energetic composites and their real-world applications will be among the main focuses of the postulated next stage of research. Full article

(This article belongs to the Special Issue Thermal Analysis and Multi-Scale Modeling for Chemical Processes)

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13 pages, 1492 KiB

Open AccessFeature PaperArticle

Performance and Sensitivity Properties of Solid Heterogeneous Rocket Propellant Based on a Binary System of Oxidizers (PSAN and AP)

by Katarzyna Gańczyk-Specjalska, Paulina Paziewska, Rafał Bogusz, Rafał Lewczuk, Katarzyna Cieślak and Michał Uszyński

Processes 2021, 9(12), 2201; https://doi.org/10.3390/pr9122201 - 7 Dec 2021

Cited by 1 | Viewed by 2235

Abstract

Solid heterogeneous rocket propellants (SHRP) containing ammonium perchlorate (AP) emit a lot of hydrogen chloride (HCl) during combustion, which poses various environmental issues and makes the detection of the rockets easier. Part of the AP can be replaced by ammonium nitrate (V) (AN), which does not lead to the production of HCl. AN is a commonly used environmentally friendly oxidizer, but it is not usually applied in SHRP due to its disadvantages. One of these disadvantages is a phase transition near room temperature, which causes the density change of AN. Three types of phase stabilized ammonium nitrate (V) (PSAN) with inorganic potassium salts were obtained in order to shift this transition into higher temperatures (above the temperature range of the storage and the usage of SHRP). The SHRP with the PSAN were obtained, and the measurements of the heat of combustion, density, hardness, the sensitivity to mechanical stimuli and the thermomechanical properties were performed. The obtained propellants were characterized by similar operational parameters or were slightly lower than those without the PSAN. This means that AP can be partially replaced without significantly compromising the handling, safety or functionality of the propellants, while increasing the environmental performance of the solution. Full article

(This article belongs to the Special Issue Thermal Analysis and Multi-Scale Modeling for Chemical Processes)

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16 pages, 10833 KiB

Open AccessFeature PaperEditor’s ChoiceArticle

Relevance of Particle Size Distribution to Kinetic Analysis: The Case of Thermal Dehydroxylation of Kaolinite

by Juan Arcenegui-Troya, Pedro E. Sánchez-Jiménez, Antonio Perejón and Luis A. Pérez-Maqueda

Processes 2021, 9(10), 1852; https://doi.org/10.3390/pr9101852 - 19 Oct 2021

Cited by 11 | Viewed by 1838

Abstract

Kinetic models used for the kinetic analysis of solid-state reactions assume ideal conditions that are very rarely fulfilled by real processes. One of the assumptions of these ideal models is that all sample particles have an identical size, while most real samples have an inherent particle size distribution (PSD). In this study, the influence of particle size distribution, including bimodal PSD, in kinetic analysis is investigated. Thus, it is observed that PSD can mislead the identification of the kinetic model followed by the reaction and even induce complex thermoanalytical curves that could be misinterpreted in terms of complex kinetics or intermediate species. For instance, in the case of a bimodal PSD, kinetics is affected up to the point that the process resembles a reaction driven by a multi-step mechanism. A procedure for considering the PSD in the kinetic analysis is presented and evaluated experimentally by studying the thermal dehydroxylation of kaolinite. This process, which does not fit any of the common ideal kinetic models proposed in the literature, was analyzed considering PSD influence. However, when PSD is taken into account, the process can be successfully described by a 3-D diffusion model (Jander’s equation). Therefore, it is concluded that the deviations from ideal models for this dehydroxylation process could be explained in terms of PSD. Full article

(This article belongs to the Special Issue Thermal Analysis and Multi-Scale Modeling for Chemical Processes)

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17 pages, 2358 KiB

Open AccessArticle

Effects of Vapor Pressure of Desiccant Solution on Mass Transfer Performance for a Spray-Bed Absorber

by Hung-Ta Wu and Chin-Chun Chung

Processes 2021, 9(9), 1517; https://doi.org/10.3390/pr9091517 - 26 Aug 2021

Cited by 1 | Viewed by 1705

Abstract

The depression in vapor pressure caused by adding desiccant to liquid water can be regarded as the driving force for the dehumidification process. The vapor pressure depends on the temperature and the concentration. Therefore, the purpose in this study is to discuss the mass transfer performance affected by operating variables and to show that the vapor pressure is a key factor affecting the mass transfer performance for absorbing water vapor by triethylene glycol (TEG) solution. The experimental results showed that the mass transfer coefficients were decreased with increases in the temperature and increased with increases in the concentration, respectively, while the mass transfer coefficients were increased with increases in the vapor pressure depression. Although both the average error is within 5% among the mass transfer correlation involving the vapor pressure and that involving the temperature and the concentration in predicting the mass transfer coefficient, there are just two terms, those are vapor pressure and fluid flow rate, associated with operating variables used in the mass transfer correlation. The depression in vapor pressure was not only proved to be the driving force for absorbing water vapor by a desiccant solution, but also a key factor affecting the mass transfer performance. Full article

(This article belongs to the Special Issue Thermal Analysis and Multi-Scale Modeling for Chemical Processes)

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Review

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30 pages, 5573 KiB

Open AccessFeature PaperReview

Nonisothermal Crystallization Kinetics by DSC: Practical Overview

by Sergey Vyazovkin and Nicolas Sbirrazzuoli

Processes 2023, 11(5), 1438; https://doi.org/10.3390/pr11051438 - 9 May 2023

Cited by 15 | Viewed by 2737

Abstract

Providing a minimum of theory, this review focuses on practical aspects of analyzing the kinetics of nonisothermal crystallization as measured with differential scanning calorimetry (DSC). It is noted that kinetic analysis is dominated by approaches based on the Avrami and Arrhenius equations. Crystallization kinetics should not be considered synonymous with the Avrami model, whose nonisothermal applications are subject to very restrictive assumptions. The Arrhenius equation can serve only as a narrow temperature range approximation of the actual bell-shaped temperature dependence of the crystallization rate. Tests of the applicability of both equations are discussed. Most traditional kinetic methods tend to offer very unsophisticated treatments, limited only to either glass or melt crystallization. Differential or flexible integral isoconversional methods are applicable to both glass and melt crystallization because they can accurately approximate the temperature dependence of the crystallization rate with a series of the Arrhenius equations, each of which corresponds to its own narrow temperature interval. The resulting temperature dependence of the isoconversional activation energy can be parameterized in terms of the Turnbull–Fisher or Hoffman–Lauritzen theories, and the parameters obtained can be meaningfully interpreted and used for kinetic simulations. Full article

(This article belongs to the Special Issue Thermal Analysis and Multi-Scale Modeling for Chemical Processes)

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