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Modelling and Simulation of Chemical Processes
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Modelling and Simulation of Chemical Processes

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Chemistry".

Deadline for manuscript submissions: closed (20 June 2023) | Viewed by 6333

Special Issue Editor

Dr. Elena Niculina Dragoi

E-Mail Website
Guest Editor
Faculty of Chemical Engineering and Environmental Protection, Department of Chemical Engineering, "Gheoghe Asachi" Technical University of Iasi, Bd. Dimitrie Mangeron, nr. 67, 700050 Iaşi, România
Interests: process planning; modelling; simulation; analysis; optimization; carbon-based materials
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

With the advancement of different strategies to develop new and efficient materials, it is important to have a strong understanding of all aspects that influence the chemical processes. As the use of experimental procedures is, in the majority of cases, a heavy resource consuming activity, its combination with advanced modelling and optimization techniques can lead to new insights regarding the internal mechanisms governing the systems and can lead to significant breakthroughs and process improvements.

In this context, this Special Issue aims to be a forum of dissemination for works focusing on expanding the knowledge (gained in experimental analysis or simulation) through different modelling, optimization and/or control strategies, with areas of interest that include, but are not limited to: design of experiments, statistical analysis, mechanistic models, computing and artificial intelligence approaches. Studies both theoretical or empirical in nature are welcome.

Dr. Elena Niculina Dragoi
Guest Editor

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 submissions that pass pre-check are 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. Materials is an international peer-reviewed open access semimonthly 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 2600 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

  • modelling
  • optimization
  • control
  • chemical processes

Published Papers (4 papers)

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Research

12 pages, 1842 KiB  
Article
Statistical Analysis and Optimization of the Brilliant Red HE-3B Dye Biosorption onto a Biosorbent Based on Residual Biomass
by Gabriel Dan Suditu, Alexandra Cristina Blaga, Ramona-Elena Tataru-Farmus, Carmen Zaharia and Daniela Suteu
Materials 2022, 15(20), 7180; https://0-doi-org.brum.beds.ac.uk/10.3390/ma15207180 - 14 Oct 2022
Cited by 1 | Viewed by 925
Abstract
Using various techniques, natural polymers can be successfully used as a matrix to immobilize a residual microbial biomass in a form that is easy to handle, namely biosorbents, and which is capable of retaining chemical species from polluted aqueous media. The biosorption process [...] Read more.
Using various techniques, natural polymers can be successfully used as a matrix to immobilize a residual microbial biomass in a form that is easy to handle, namely biosorbents, and which is capable of retaining chemical species from polluted aqueous media. The biosorption process of reactive Brilliant Red HE-3B dye on a new type of biosorbent, based on a residual microbial biomass of Saccharomyces pastorianus immobilized in sodium alginate, was studied using mathematical modeling of experimental data obtained under certain conditions. Different methods, such as computer-assisted statistical analysis, were applied, considering all independent and dependent variables involved in the reactive dye biosorption process. The optimal values achieved were compared, and the experimental data supported the possibility of using the immobilized residual biomass as a biosorbent for the studied reference dye. The results were sufficient to perform dye removals higher than 70–85% in an aqueous solution containing around 45–50 mg/L of reactive dye, and working with more than 20–22 g/L of prepared immobilized microbial biosorbent for more than 9.5–10 h. Furthermore, the proposed models agreed with the experimental data and permitted the prediction of the dye biosorption behavior in the experimental variation field of each independent variable. Full article
(This article belongs to the Special Issue Modelling and Simulation of Chemical Processes)
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15 pages, 3235 KiB  
Article
Viscosity Deviation Modeling for Binary and Ternary Mixtures of Benzyl Alcohol-N-Hexanol-Water
by Iuliana Bîrgăuanu, Maricel Danu, Cătălin Lisa, Florin Leon, Silvia Curteanu, Constanta Ibanescu and Gabriela Lisa
Materials 2022, 15(16), 5699; https://0-doi-org.brum.beds.ac.uk/10.3390/ma15165699 - 18 Aug 2022
Cited by 2 | Viewed by 1066
Abstract
Knowing the thermodynamic and transport properties of liquid systems is very important in engineering for the development of theoretical models and for the design of new technologies. Models that allow accurate predictions of thermodynamic and transport properties are needed in chemical engineering calculations [...] Read more.
Knowing the thermodynamic and transport properties of liquid systems is very important in engineering for the development of theoretical models and for the design of new technologies. Models that allow accurate predictions of thermodynamic and transport properties are needed in chemical engineering calculations involving fluid, heat, and mass transfer. In this study, the modeling of viscosity deviation for binary and ternary systems containing benzyl alcohol, n-hexanol, and water, less studied in the literature, was carried out using Redlich and Kister (R-L) models, multiple linear regression (MLR) models and artificial neural networks (ANN). The viscosity of the binary and ternary systems was experimentally determined at the following temperatures: 293.15, 303.15, 313.15, and 323.15 K. Viscosity deviation was calculated and then correlated with mole fractions, normalized temperature, and refractive index. The neural model that led to the best performance in the testing and validation stages contains 4 neurons in the input layer, 12 neurons in the hidden layer, and one neuron in the output layer. In the testing stage for this model, the standard deviation is 0.0067, and the correlation coefficient is 0.999. In the validation stage, a deviation of 0.0226 and a correlation coefficient of 0.996 were obtained. The MLR model led to worse results than those obtained with the neural model and also with the R-L models. The standard deviation for this model is 0.099, and the correlation coefficient is 0.898. Its advantage over the R-L type models is that the influence of both composition and temperature are included in a single equation. Full article
(This article belongs to the Special Issue Modelling and Simulation of Chemical Processes)
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16 pages, 2407 KiB  
Article
Optimization, Equilibrium and Kinetic Modeling of Methylene Blue Removal from Aqueous Solutions Using Dry Bean Pods Husks Powder
by Giannin Mosoarca, Simona Popa, Cosmin Vancea and Sorina Boran
Materials 2021, 14(19), 5673; https://0-doi-org.brum.beds.ac.uk/10.3390/ma14195673 - 29 Sep 2021
Cited by 11 | Viewed by 1628
Abstract
In this research, dry bean pods husks (DBPH) were used as an adsorbent material after minimum processing (without chemical substances consumption and without thermal treatment) to remove methylene blue from aqueous solutions. The adsorbent surface characteristics were investigated using SEM and FTIR analysis. [...] Read more.
In this research, dry bean pods husks (DBPH) were used as an adsorbent material after minimum processing (without chemical substances consumption and without thermal treatment) to remove methylene blue from aqueous solutions. The adsorbent surface characteristics were investigated using SEM and FTIR analysis. For maximum removal efficiency, several parameters that influence the dye adsorption were optimized using the Taguchi method. Equilibrium and kinetic modeling, along with thermodynamic studies, were conducted to elucidate the adsorption mechanism. Taguchi experimental design showed that the factor with the highest influence was the adsorbent dose, with a percent contribution established by the ANOVA analysis of 40.89%. Langmuir isotherm and pseudo-second order kinetic model characterizes the adsorption process. The maximum adsorption capacity, 121.16 (mg g−1), is higher than other similar adsorbents presented in scientific literature. Thermodynamic parameters indicate a spontaneous, favorable and endothermic adsorption process, and their values show that physical adsorption is involved in the process. The obtained results, and the fact that adsorbent material is inexpensive and easily available, indicate that DBPH powder represents an effective absorbent for treating waters containing methylene blue. Additionally, the Taguchi method is very suitable to optimize the process. Full article
(This article belongs to the Special Issue Modelling and Simulation of Chemical Processes)
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11 pages, 292 KiB  
Article
Effects of Different Chenopodium formosanum Parts on Antioxidant Capacity and Optimal Extraction Analysis by Taguchi Method
by Chin-Tung Wu, Wei-Hsun Wang, Wen-Shin Lin, Shiou-Yih Hu, Cheng-You Chen, Min-Yun Chang, Yung-Sheng Lin and Chi-Ping Li
Materials 2021, 14(16), 4679; https://0-doi-org.brum.beds.ac.uk/10.3390/ma14164679 - 19 Aug 2021
Cited by 4 | Viewed by 1893
Abstract
Chenopodium formosanum (CF), rich in nutrients and antioxidants, is a native plant in Taiwan. During the harvest, the seeds are collected, while the roots, stems, and leaves remain on the field as agricultural waste. In this study, di(phenyl)-(2,4,6-trinitrophenyl)iminoazanium (DPPH) radical scavenging ability and [...] Read more.
Chenopodium formosanum (CF), rich in nutrients and antioxidants, is a native plant in Taiwan. During the harvest, the seeds are collected, while the roots, stems, and leaves remain on the field as agricultural waste. In this study, di(phenyl)-(2,4,6-trinitrophenyl)iminoazanium (DPPH) radical scavenging ability and 2,2′-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) (ABTS) radical scavenging ability experiments of seeds, leaves, stems, and roots were designed using the Taguchi method (TM) under three conditions: Ethanol concentration (0–100%), temperature (25–65 °C), and extraction time (30–150 min). The result demonstrates that seeds and leaves have higher radical scavenging ability than stems and roots. Many studies focused on CF seeds. Therefore, this study selected CF leaves and optimized DPPH, ABTS, total phenol content (TPC), total flavonoid content (TFC), and reducing power (RP) through TM, showing that the predicted value of the leaf is close to the actual value. The optimized results of CF leaves were DPPH 85.22%, ABTS 46.51%, TPC 116.54 µg GAE/mL, TFC 143.46 µg QE/mL, and RP 23.29 µg VCE (vitamin C equivalent)/mL. The DPPH and ABTS of CF leaves were second only to the results of CF seeds. It can be seen that CF leaves have the potential as a source of antioxidants and help in waste reduction. Full article
(This article belongs to the Special Issue Modelling and Simulation of Chemical Processes)
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