Studies on Chemical Processes Thermodynamics

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

Deadline for manuscript submissions: 30 June 2025 | Viewed by 1154

Special Issue Editors


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Guest Editor
Shandong Sino-Japanese Center for Collaborative Research of Carbon Nanomaterials, College of Chemistry and Chemical Engineering, Qingdao University, Qingdao 266071, China
Interests: thermodynamics; modeling; simulation; phase equilibrium; systems analysis; catalyst; algorithms; software; molecular simulation; process systems engineering
Instrumental Analysis Center of Qingdao University, Shandong Sino-Japanese Center for Collaborative Research of Carbon Nanomaterials, College of Chemistry and Chemical Engineering, Qingdao University, Qingdao 266071, China
Interests: noble metal catalyst; electrocatalysis; photocatalysis; nano catalyst; energy catalytic materials

Special Issue Information

Dear Colleagues,

This Special Issue on “Chemical Processes Thermodynamics” will curate novel advances in research which either use modeling and simulation as an important component for the analysis of chemistry and chemical engineering, or present the development of new and better models of chemistry and chemical thermodynamics.

In order to maximize impact, authors contributing to this Special Issue will be invited to deposit their process models in the open access repository or provide them as supplementary material. These may include contributions such as process simulation files, computer code, spreadsheets, model files, optimization codes, or other relevant digital objects used for modeling and simulation purposes with either commercial or open-source software. Articles on molecular structures, dynamics, and intermolecular forces and on the solvent roles in structural and dynamical properties and thermodynamic quantities at the molecular level will be considered for publication.

Relevant topics include, but are not limited to, the following:

  • The development of models or simulations of individual process units contained within chemical systems.
  • The development of models or simulations of chemical process systems.
  • Simulation techniques, software, algorithms, or other tools for modeling and simulation.
  • Design, analysis, control, optimization, operation, planning, or scheduling of chemical engineering that employs models or simulations, such as techno-economic analyses, energy/exergy analyses, environmental or life cycle analyses, value and supply chains analysis, molecular simulation, or others.

Thank you and I hope you consider contributing to this Special Issue.

Prof. Dr. Xianzhen Xu
Dr. Jishi Chen
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 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

  • thermodynamics
  • modeling
  • simulation
  • phase equilibrium
  • systems analysis
  • catalyst
  • algorithms
  • software
  • molecular simulation
  • process systems engineering

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Published Papers (2 papers)

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Research

14 pages, 2843 KiB  
Article
Thermodynamic Analysis of a Compact System Generating Hydrogen for Mobile Fuel Cell Applications
by Qiaolin Lang, Xiaobo Yang, Ke Liang, Yang Liu and Yang Zhang
Processes 2025, 13(5), 1273; https://doi.org/10.3390/pr13051273 - 22 Apr 2025
Viewed by 167
Abstract
A thermodynamic analysis of a compact hydrogen generation system for mobile fuel cell applications is presented. The system consists of a miniature autothermal steam reformer (ATR) and a water–gas shift (WGS) reactor, designed to produce hydrogen from hydrocarbon fuels for a 1 kW [...] Read more.
A thermodynamic analysis of a compact hydrogen generation system for mobile fuel cell applications is presented. The system consists of a miniature autothermal steam reformer (ATR) and a water–gas shift (WGS) reactor, designed to produce hydrogen from hydrocarbon fuels for a 1 kW proton exchange membrane (PEM) fuel cell. Methane is used as the model fuel, and the study focuses on optimizing feed compositions and operational conditions to maximize hydrogen yield and purity. Feed compositions and operational conditions are optimized. In total, 0.7 Nm3 h−1 H2 is generated from 0.25 Nm3 h−1 CH4 with properly adjusted steam and air feeding. Issues with product purity and start-up procedures have been identified and discussed, along with feasible solutions. The system is suitable for remote and mobile applications. Full article
(This article belongs to the Special Issue Studies on Chemical Processes Thermodynamics)
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13 pages, 2006 KiB  
Article
Fluid Phase Behavior of the Licuri (Syagrus coronata) Fatty Acid Ethyl Ester + Glycerol + Ethanol Mixtures at Different Temperatures—Experimental and Thermodynamic Modeling
by Iza Estevam Pedrosa Toledo, Dayana de Gusmão Coêlho, Lucas Meili, Carlos Toshiyuki Hiranobe, Marcos Lúcio Corazza, Pedro Arce, Erivaldo Antônio da Silva, Sandra Helena Vieira de Carvalho, Renivaldo José dos Santos, João Inácio Soletti and Leandro Ferreira-Pinto
Processes 2024, 12(12), 2624; https://doi.org/10.3390/pr12122624 - 22 Nov 2024
Viewed by 628
Abstract
This study provides experimental insights into the liquid–liquid equilibrium (LLE) of a system consisting of fatty acid ethyl ester (FAEE) derived from licuri oil, glycerol, and ethanol, evaluated at various temperatures and standard atmospheric pressures. FAEE was synthesized through transesterification of licuri oil [...] Read more.
This study provides experimental insights into the liquid–liquid equilibrium (LLE) of a system consisting of fatty acid ethyl ester (FAEE) derived from licuri oil, glycerol, and ethanol, evaluated at various temperatures and standard atmospheric pressures. FAEE was synthesized through transesterification of licuri oil using NaOH as a catalyst. The liquid phase compositions were assessed via titration, and the results were consistent with the solubility curves and overall compositions. Data reliability was confirmed using Hand and Othmer-Tobias correlations, with a determination coefficient (R2) of 1, validating the dependability of the results. The NRTL model was employed to correlate the LLE data, yielding a root-mean-square deviation (RMSD) of approximately 1.20%, signifying a strong correlation with experimental uncertainties. The selectivity (S) and distribution (D) parameters indicated the efficacy of glycerol in the system, with S values exceeding 1 under all conditions tested. This investigation is crucial for biodiesel production, highlighting the potential of licuri oil as a renewable feedstock and the importance of phase equilibrium studies in the separation processes of biodiesel production products. Full article
(This article belongs to the Special Issue Studies on Chemical Processes Thermodynamics)
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