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Processes
Special Issues
Modeling and Optimization for Multi-scale Integration
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Modeling and Optimization for Multi-scale Integration

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

Deadline for manuscript submissions: 31 July 2025 | Viewed by 2674

Special Issue Editor

Dr. Marco Vaccari

E-Mail Website
Guest Editor
Department of Civil and Industrila Engineering, Univerisity of Pisa, 56122 Pisa, Italy
Interests: modeling and simulation; system modeling; systems dynamics; energy management systems; applied optimization; sustainable processes

Special Issue Information

Dear Colleagues,

This Special Issue, titled “Modeling and Optimization for Multi-scale Integration”, focuses on the forefront of chemical engineering, exploring the combination of multi-scale process modeling and optimization strategies. This Special Issue presents new modeling techniques that span molecular dynamics to macro systems, revealing complex interactions between different scales. These models enhance our understanding and aid practical decision making for process optimization, which is particularly important in the context of the ongoing shift toward cleaner energy sources.

Covering a range of topics from reaction engineering and fluid dynamics to heat transfer and materials synthesis, this Special Issue includes a diverse array of subjects. Advanced computational methods, innovative data collection approaches, and optimization techniques play a central role. The primary goal is to accelerate the development of sustainable processes in sectors undergoing energy transition, such as renewable energy, energy storage, and emissions reduction.

As Guest Editors, we welcome submissions of original research, informative reviews, and insightful case studies from both academia and industry. By combining pioneering ideas, we open up new pathways in multi-scale integration. This Special Issue serves as a platform for promoting optimized processes that align with environmental goals, reshaping the landscape of chemical engineering and contributing to a more environmentally friendly future. 

Dr. Marco Vaccari
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. 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 2400 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

  • modeling
  • optimization
  • multi-scale
  • digital twin
  • simulation
  • data-driven modeling
  • scale-up

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Further information on MDPI's Special Issue policies can be found here.

Published Papers (3 papers)

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Research

21 pages, 2624 KiB  
Article
Analyzing the Feasibility of Lithium Extraction in Mexico: Supply Chain Modeling with Economic and Environmental Considerations
by Jovanna Carranza-Maldonado, Rogelio Ochoa-Barragán, Hilda Guerrero-García-Rojas, César Ramírez-Márquez and José María Ponce-Ortega
Processes 2025, 13(4), 1116; https://doi.org/10.3390/pr13041116 - 8 Apr 2025
Viewed by 459
Abstract
Lithium is a strategic resource due to its use in rechargeable batteries for electric vehicles and electronic devices, driving high demand for extraction. This study analyzes the lithium supply chain in Mexico, focusing on both the extraction of lithium carbonate for export and [...] Read more.
Lithium is a strategic resource due to its use in rechargeable batteries for electric vehicles and electronic devices, driving high demand for extraction. This study analyzes the lithium supply chain in Mexico, focusing on both the extraction of lithium carbonate for export and the potential for producing lithium–ion batteries and lithium grease, considering their environmental impact. The proposed mixed integer linear programming (MILP) model, solved using the GAMS modeling environment, suggests that lithium extraction in Mexico is viable, with Sonora having the greatest extraction capacity. Three solutions were evaluated: Solution A maximizes profits (USD 317.19 M) but has high greenhouse gas (GHG) emissions (1,119,808 tons), Solution B balances profits (USD 186.98 M) with lower emissions (559,904 tons), and Solution C prioritizes emission reduction (44,792 tons) at the cost of lower profits (USD 48.20 M). Solution C implies a scenario with severe environmental restrictions, which indirectly leads to lower investment costs by avoiding the production of lithium grease and batteries. This study highlights the potential impact of tariffs on U.S. lithium exports, with a 25% tariff making exports economically unviable. This underscores the need for Mexico to diversify its export markets. Decision-makers can use this model to explore alternative strategies, reduce dependence on a single market, and optimize the economic and environmental sustainability of the lithium sector. Full article
(This article belongs to the Special Issue Modeling and Optimization for Multi-scale Integration)
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17 pages, 3041 KiB  
Article
Process Integration and Optimization of the Integrated Energy System Based on Coupled and Complementary “Solar-Thermal Power-Heat Storage”
by Lei Guo, Di Zhang, Jiahao Mi, Pengyu Li and Guilian Liu
Processes 2025, 13(2), 356; https://doi.org/10.3390/pr13020356 - 27 Jan 2025
Viewed by 802
Abstract
Within the context of “peak carbon and carbon neutrality”, reducing carbon emissions from coal-fired power plants and increasing the proportion of renewable energy in electricity generation have become critical issues in the transition to renewable energy. Based on the principles of cascaded energy [...] Read more.
Within the context of “peak carbon and carbon neutrality”, reducing carbon emissions from coal-fired power plants and increasing the proportion of renewable energy in electricity generation have become critical issues in the transition to renewable energy. Based on the principles of cascaded energy utilization, this paper improves the coupling methodology of an integrated solar thermal and coal-fired power generation system based on existing research. A parabolic trough collector field and a three-tank molten salt thermal energy storage system are connected in series and then in parallel with the outlet of the reheater. ASPEN PLUS V14 and MATLAB R2018b software were used to simulate a steady-state model and numerical model, respectively, so as to study the feasibility of the improved complementary framework in enhancing the peak load capacity of coal-fired units and reducing their carbon emissions. Actual solar radiation data from a specific location in Inner Mongolia were gathered to train a neural network predictive model. Then, the peak-shaving performance of the complementary system in matching load demands under varying hours of thermal energy storage was simulated. The findings demonstrate that, under constant boiler load conditions, optimizing the complementary system with a thermal energy storage duration of 5 h and 50 min results in an energy utilization efficiency of 88.82%, accompanied by a daily reduction in coal consumption by 36.49 tonnes. This indicates that when operated under the improved coupling framework with optimal parameters, the peak regulation capabilities of coal-fired power units can be improved and carbon emission can be reduced. Full article
(This article belongs to the Special Issue Modeling and Optimization for Multi-scale Integration)
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15 pages, 5932 KiB  
Article
Selection of Die Shape for Manufacturing of Energetic Materials by CFD Modeling
by Himel Barua and Alex Povitsky
Processes 2025, 13(1), 273; https://doi.org/10.3390/pr13010273 - 19 Jan 2025
Viewed by 640
Abstract
The first principle of numerical modeling of die extrusion of energetic materials is carried out to reduce the needed pressure gradient along the die. The proposed new die design with a converging shape outlet appears to have a smaller pressure drop compared to [...] Read more.
The first principle of numerical modeling of die extrusion of energetic materials is carried out to reduce the needed pressure gradient along the die. The proposed new die design with a converging shape outlet appears to have a smaller pressure drop compared to the current U.S. Army Armament Research, Development and Engineering Center (ARDEC) die shape. The optimal shape was obtained by finite-volume fluid dynamics computations through a range of die designs. The presented computations have been performed for a 3D die equipped with different outflow pipes. The features of the flow field are obtained for the non-Newtonian fluid through the apparatus. The change of fluid model from Newtonian to non-Newtonian complying power law does not make a considerable change in velocity profile at outlets for the same mass flow rate. Nevertheless, there is a substantial increase in the pressure gradient needed to transport the fluid through the die. For the new proposed die design, apparent viscosity steadily drops along the centerline of the outlet. As the viscosity magnitude determines the needed pressure drop, the new die design with a converging shape outlet has a substantially smaller pressure drop compared to the current die. Full article
(This article belongs to the Special Issue Modeling and Optimization for Multi-scale Integration)
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