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Recent Progress in Theoretical and Experimental Chemical Thermodynamics

A Special Issue of Molecules (ISSN 1420-3049) belonging to the section "Physical Chemistry".

Deadline for manuscript submissions: 30 November 2026 | Viewed by 1144

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,

In recent years, chemical thermodynamics, as a core discipline that connects macroscopic phenomena with microscopic mechanisms, has made breakthroughs in terms of theoretical innovation and experimental techniques. This Special Issue focuses on theoretical innovation and novel experimental methods in this field. Theoretical advancements include new methods of modeling complex fluids, phase equilibrium, and electrochemical systems, such as the use of machine learning and molecular simulation to enhance prediction accuracy, while experimental innovations mainly focus on advanced characterization techniques such as thermal and spectral methods, non-isothermal kinetic methods, multi-scale simulation techniques, and breakthrough technologies such as the combination of molecular simulation and thermodynamic models. This Special Issue aims to gather research from scholars around the world to provide readers with a panoramic perspective of advances in this field, from fundamental principles to innovative experimental methods; in addition, it aims to stimulate interdisciplinary thinking and contribute to the sustainable development of the fields of chemistry and chemical engineering.

Dr. Tao Li
Guest Editor

Manuscript Submission Information

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Keywords

  • chemical thermodynamics
  • theoretical innovation
  • experimental methods
  • characterization techniques
  • multi-scale simulation

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Published Papers (1 paper)

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Research

22 pages, 1648 KB  
Article
Phase Transition Thermodynamics of Organic Semiconductors 1,3-Bis(9H-carbazol-9-yl)benzene, 1,3,5-Tri(9H-carbazol-9-yl)benzene, 1,3,5-Tris(diphenylamino)benzene, and 1,3,5-Tris[(3-methylphenyl)phenylamino]benzene
by Airat A. Notfullin, Dmitrii N. Bolmatenkov, Andrey A. Sokolov, Ilya S. Balakhontsev, Mansur B. Khisamiev, Boris N. Solomonov and Mikhail I. Yagofarov
Molecules 2026, 31(9), 1435; https://doi.org/10.3390/molecules31091435 - 26 Apr 2026
Viewed by 811
Abstract
Organic light-emitting diode (OLED)-based devices continue to grow rapidly in popularity. This work presents a comprehensive thermodynamic study of four nitrogen-containing organic semiconductors: 1,3-bis(9H-carbazol-9-yl)benzene (mCP), 1,3,5-tri(9H-carbazol-9-yl)benzene (TCB), 1,3,5-tris(diphenylamino)benzene (TDAB), and 1,3,5-tris[(3-methylphenyl)phenylamino]benzene (m-MTDAB). A self-consistent set of phase-change thermodynamic parameters in a wide temperature [...] Read more.
Organic light-emitting diode (OLED)-based devices continue to grow rapidly in popularity. This work presents a comprehensive thermodynamic study of four nitrogen-containing organic semiconductors: 1,3-bis(9H-carbazol-9-yl)benzene (mCP), 1,3,5-tri(9H-carbazol-9-yl)benzene (TCB), 1,3,5-tris(diphenylamino)benzene (TDAB), and 1,3,5-tris[(3-methylphenyl)phenylamino]benzene (m-MTDAB). A self-consistent set of phase-change thermodynamic parameters in a wide temperature range was obtained using several independent experimental and computational techniques. Vapor pressure measurements above the liquid and crystalline phases of the compounds under study were carried out using the thermogravimetry–fast scanning calorimetry method. Based on the temperature dependence of the measured vapor pressures, vaporization and sublimation enthalpies were derived. Differential scanning calorimetry was employed to determine the heat capacities of the condensed phases and the melting parameters of the studied compounds, as well as to investigate the polymorphism of TCB. Solution calorimetry was used to determine the fusion enthalpies of the compounds at 298.15 K. The obtained values were additionally compared with the literature data and calculated estimates. The results of this study may be used to predict properties for compounds with similar molecular structures. Full article
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