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Recent Advances in Chemical Thermodynamics from Theory to Experiment
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Recent Advances in Chemical Thermodynamics from Theory to Experiment

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Physical Chemistry".

Deadline for manuscript submissions: 31 July 2025 | Viewed by 2531

Special Issue Editor

Dr. Tao Li

E-Mail Website
Guest Editor
School of Chemical Engineering, Zhengzhou University, Zhengzhou 450001, China
Interests: solution theory; solution chemical thermodynamics; phase equilibrium; thermochemistry; thermal analysis, statistical thermodynamics and molecular simulation; thermodynamic experiment
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Chemical thermodynamics is an important branch of physical chemistry that mainly applies the basic principles of thermodynamics to study chemical processes and their accompanying physical phenomena. Traditional chemical thermodynamics only considers the macroscopic properties of a system, which have high reliability and versatility. The development of modern statistical thermodynamics and computer simulation technology has given new connotation to the consideration of microstructure in chemical thermodynamics. Therefore, under the general trend of science and technology changing with each passing day, rapid progress, and high crossover, the theory of chemical thermodynamics has been continuously developed, making it a closely intersecting and penetrating discipline with life, materials, environment, energy, resources, etc. Researchers have carried out many related experiments. It has been widely used in the intersection of green chemistry, process engineering, materials, energy, and life sciences. Although the theory of chemical thermodynamics has made many applications and important advances in many fields, there are still many challenges that need to be addressed.

In order to highlight some important recent theoretical and experimental achievements in chemical thermodynamics, the Molecules Journal decided to publish Special Issue "Recent Advances in Chemical Thermodynamics from Theory to Experiment", which covers the theories of solution chemical thermodynamics, phase equilibrium, thermochemistry, thermal analysis, statistical thermodynamics and molecular simulation, biochemical thermodynamics, material chemical thermodynamics, green chemical thermodynamics, colloid interface chemical thermodynamics, energy source chemical thermodynamics, and related experimental research. It is believed that the publication of this issue will play an important role in promoting the development of chemical thermodynamics theory and experiments.

Dr. Tao Li
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. Molecules 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 2700 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

  • solution theory
  • solution chemical thermodynamics
  • phase equilibrium
  • thermochemistry
  • thermal analysis, statistical thermodynamics and molecular simulation
  • thermodynamic experiment

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Published Papers (2 papers)

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Research

10 pages, 3039 KiB  
Article
Mechanical Synthesis and Calorimetric Studies of the Enthalpies of Formation of Chosen Mg-Pd Alloys
by Adam Dębski, Magda Pęska, Julita Dworecka-Wójcik, Władysław Gąsior, Wojciech Gierlotka, Robert Chulist, Radovan Cerny, Iwona Wyrębska, Sylwia Terlicka and Marek Polański
Molecules 2024, 29(23), 5734; https://doi.org/10.3390/molecules29235734 - 5 Dec 2024
Viewed by 600
Abstract
Despite many years of research and continuous improvements in scientific equipment, some of the thermodynamic properties of binary systems are still unknown, or are only theoretically predicted or calculated. This situation often arises from the difficulties in preparing alloys for experimental measurements. The [...] Read more.
Despite many years of research and continuous improvements in scientific equipment, some of the thermodynamic properties of binary systems are still unknown, or are only theoretically predicted or calculated. This situation often arises from the difficulties in preparing alloys for experimental measurements. The alloys from the Mg-Pd system, especially for the Pd-rich side, are difficult to produce, and the availability of thermodynamic data is very limited. Therefore, this paper presents calorimetric studies on the standard enthalpy of formation of alloys from the Mg-Pd system, which were prepared using mechanical alloying. Three alloys (S1, S2, and S3) were synthesized, homogenized, and subjected to X-ray diffraction (XRD) analysis to investigate their phase composition. The XRD studies showed that the alloys designated as S1 and S2 were the intermetallic phases Mg6Pd and Mg0.9Pd1.1, and the S3 sample was a mixture of MgPd and MgPd3 intermetallic phases. Their heat effects, measured by drop calorimetry, were used to calculate the values of the standard enthalpies of formation of the prepared phases. The values obtained were as follows: −27.5 ± 1.1 kJ/mol at. for the Mg6Pd intermetallic phase, −72.7 ± 1.0 kJ/mol at. for the Mg0.9Pd1.1 intermetallic phase, and −46.8 ± 1.5 kJ/mol at. for the alloy which was a mixture of MgPd and MgPd3. These data were compared with values from the existing literature on the enthalpy of formation of alloys, as well as with data calculated using Miedema’s model. Full article
(This article belongs to the Special Issue Recent Advances in Chemical Thermodynamics from Theory to Experiment)
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17 pages, 624 KiB  
Article
Thermodynamic Assessment of the Pyrazinamide Dissolution Process in Some Organic Solvents
by Jesus Tovar-Amézquita, Cristian Rincón-Guio, Francy Elaine Torres-Suarez, Magda Melissa Florez, Claudia Patricia Ortiz, Fleming Martinez and Daniel Ricardo Delgado
Molecules 2024, 29(21), 5089; https://doi.org/10.3390/molecules29215089 - 28 Oct 2024
Cited by 1 | Viewed by 1261
Abstract
Pyrazinamide is a first line drug used for the treatment of tuberculosis, a pathology that caused the death of more than 1.3 million people in the world during 2022, according to WHO, being a drug of current interest due to its relevance in [...] Read more.
Pyrazinamide is a first line drug used for the treatment of tuberculosis, a pathology that caused the death of more than 1.3 million people in the world during 2022, according to WHO, being a drug of current interest due to its relevance in pharmaceutical and medical sciences. In this context, solubility is one of the most important physicochemical parameters in the development and/or optimization of new pharmaceutical forms, so the present work aims to present a thermodynamic study of the solubility of pyrazinamide in nine organic solvents of pharmaceutical interest. Using the shake-flask method and UV/Vis spectrophotometry, the solubility of this drug was determined at 9 temperatures; the maximum solubility was obtained in dimethyl sulfoxide at 318.15 K (x2=0.0816±0.004) and the minimum in cyclohexane at 283.15 K (1.73±0.05×10−5). From the apparent solubility data, the thermodynamic functions of solution and mixing were calculated, indicating an endothermic process. In addition, the solubility parameter of pyrazinamide was calculated using the Hoftyzer-van Krevelen (32.90 MPa1/2) and Bustamante (28.14 MPa1/2) methods. The maximum solubility was reached in dimethyl sulfoxide and the minimum in cyclohexane. As for the thermodynamic functions, the entropy drives the solution process in all cases. In relation to the solubility parameter, it can be analyzed that the mathematical models offer approximations; however, the experimental data are still primordial at the time of inferring any process. Full article
(This article belongs to the Special Issue Recent Advances in Chemical Thermodynamics from Theory to Experiment)
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