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Computational Methods for Predicting Physicochemical Properties of Ionic Liquids and Deep Eutectic Solvents

  • 1 Edición - 1 de mayo de 2027
  • Última edición
  • Editores: Saeid Atashrouz, Abdolhossein Hemmati-Sarapardeh, Ahmad Mohaddespour
  • Idioma: Inglés

Computational Methods for Predicting Physicochemical Properties of Ionic Liquids and Deep Eutectic Solvents presents a systematic account of theoretical, empirical, group contrib… Leer más

Descripción

Computational Methods for Predicting Physicochemical Properties of Ionic Liquids and Deep Eutectic Solvents presents a systematic account of theoretical, empirical, group contribution, machine learning, and molecular simulation approaches for predicting and tailoring the physicochemical properties of ionic liquids (ILs) and deep eutectic solvents (DESs). By comparing these approaches on a consistent basis of accuracy, predictability, and computational cost across key properties including density, viscosity, thermal conductivity, surface tension, heat capacity, electrical conductivity, speed of sound, refractive index, and gas solubility, the book enables readers to select the most appropriate model for their research or industrial needs. In addition, it incorporates process simulation case studies and economic assessments of IL-based applications. The book serves as a reference for graduate students, researchers, and process engineers in chemical engineering, physical chemistry, and materials science.

Puntos claves

  • Presents in-depth coverage of various predictive approaches, ranging from classical equations of state, group contribution methods and empirical correlations to modern molecular simulations and machine learning, for determining the physicochemical properties of ILs and DESs.
  • Delivers comprehensive analysis and comparison of models for properties including density, viscosity, thermal conductivity, surface tension, heat capacity, electrical conductivity, speed of sound, refractive index, and gas solubility, highlighting their accuracy, reliability, ease of implementation, and computational efficiency.
  • Bridges the gap between theory and industrial application by integrating process simulations, economic assessments, and industrial case studies to highlight the critical role of physicochemical properties in industrial-scale implementation.

De interès para

Scientists and graduate students in the fields of physical chemistry, chemical engineering, and materials engineering

Índice

1. Introduction to Ionic Liquids

2. Theoretical, Semi-Theoretical, Correlative, and Group Contribution Methods

3. Machine Learning and Metaheuristic Algorithms

4. Density of Ionic Liquids

5. Viscosity of Ionic Liquids

6. Thermal Conductivity of Ionic Liquids

7. Surface Tension of Ionic Liquids

8. Heat Capacity of Ionic Liquids

9. Electrical Conductivity of Ionic Liquids

10. Ultrasonic Investigations of Pure Ionic Liquids

11. Refractive Index of Ionic Liquids

12. Solubility of Gases in Ionic Liquids

13. Properties of Mixtures Containing Ionic Liquids

14. Toxicity of Ionic Liquids

15. Economic Aspects and Process Simulations for Ionic Liquid-Based Applications

16. Properties of Deep Eutectic Solvents (DES)

Detalles del producto

  • Edición: 1
  • Última edición
  • Publicado: 1 de mayo de 2027
  • Idioma: Inglés

Sobre los editores

SA

Saeid Atashrouz

Dr. Saeid Atashrouz earned his B.Sc., M.Sc., and Ph.D. in Chemical Engineering from Amirkabir University of Technology (Tehran Polytechnic). He was recognized as the best Master’s graduate by the Iranian Association of Chemical Engineering and is a member of Iran’s National Elites Foundation. He is currently the Head of Research and Development at ChemFit Canada Inc. and serves as an Adjunct Professor at Amirkabir University of Technology. His research focuses on the intersection of artificial intelligence and chemical engineering, with a particular emphasis on process modeling, optimization, and the design of advanced materials. A significant portion of his work involves evaluating and tailoring ionic liquids (ILs) for task-specific industrial applications, including sustainable energy solutions, carbon capture, and environmental remediation. Through his dual roles in academia and industry, his work aims to translate data-driven property models into deployable process design, advancing the development of sustainable chemical processes.

Dr. Abdolhossein Hemmati-Sarapardeh is currently an associate professor at Shahid Bahonar University of Kerman. He was also an adjunct professor at, China university of petroleum, Jilin University, and Northeast Petroleum University in China. He was previously a visiting scholar at the University of Calgary. He earned a Ph.D. in petroleum engineering from Amirkabir University of Technology, an M.Sc. in hydrocarbon reservoir engineering from the Sharif University of Technology, and a B.Sc. in petroleum engineering from the Amirkabir University of Technology. His research interests include enhanced oil recovery processes, heavy oil systems, nanotechnology, and applications of machine learning in modeling IL properties. Abdolhossein has been awarded as a distinguished graduate M.Sc. student, was an honor Ph.D. student, and a recipient of the National Elites Foundation Scholarship. He served as an Associate Editor of Geoenergy Science and Engineering and Petroleum research. He has published over 280 journal articles, four books, several conference proceedings, and earned five patents.

Afiliaciones y experiencia
Amirkabir University of Technology, Tehran, Iran

AH

Abdolhossein Hemmati-Sarapardeh

Dr. Abdolhossein Hemmati-Sarapardeh is currently an associate professor at Shahid Bahonar University of Kerman. He was also an adjunct professor at, China university of petroleum, Jilin University, and Northeast Petroleum University in China. He was previously a visiting scholar at the University of Calgary. He earned a Ph.D. in petroleum engineering from Amirkabir University of Technology, an M.Sc. in hydrocarbon reservoir engineering from the Sharif University of Technology, and a B.Sc. in petroleum engineering from the Amirkabir University of Technology. His research interests include enhanced oil recovery processes, heavy oil systems, nanotechnology, and applications of machine learning in modeling IL properties. Abdolhossein has been awarded as a distinguished graduate M.Sc. student, was an honor Ph.D. student, and a recipient of the National Elites Foundation Scholarship. He served as an Associate Editor of Geoenergy Science and Engineering and Petroleum research. He has published over 280 journal articles, four books, several conference proceedings, and earned five patents.

Afiliaciones y experiencia
Assistant Professor, Department of Petroleum Engineering, Shahid Bahonar University of Kerman, Iran

AM

Ahmad Mohaddespour

Dr. Ahmad Mohaddespour obtained his PhD in Chemical Engineering from McGill University focusing on polymer nanocomposites dynamics. He completed his first postdoctoral fellowship at Polytechnique Montréal, Canada, where he collaborated with industrial partners such as TOTAL and OCP on projects involving supercapacitors, mineral processing, and sensor data analysis. He pursued his second postdoctoral fellowship at the University of British Columbia, Canada, where he worked on carbon capture technologies in partnership with DOMTAR and explored the application of artificial intelligence to chemical engineering problems. Since then, his research has focused on porous materials for energy storage, carbon capture, ionic liquids as well as AI-driven approaches to predict the properties of chemicals and complex compounds. By combining materials science, computational modeling, and process engineering, his work aims to deliver innovative solutions for energy and environmental sustainability.

Afiliaciones y experiencia
McGill University, Montreal, Canada