Molecular Physics of Supercritical Fluid Technologies
- 1st Edition - June 1, 2027
- Latest edition
- Author: Tae-Young Yoon
- Language: English
Supercritical fluids occupy a unique space between liquids and gases, showing unusual behaviors such as density fluctuations, transport anomalies, and tunable solvation. These… Read more
Description
Description
Supercritical fluids occupy a unique space between liquids and gases, showing unusual behaviors such as density fluctuations, transport anomalies, and tunable solvation. These properties make them powerful tools for processes ranging from extraction and drying to nanomaterial synthesis and environmental treatment. Yet, the connection between molecular-level understanding and real-world industrial design remains difficult, as near-critical phenomena are both complex and highly sensitive to operating conditions. Molecular Physics of Supercritical Fluid Technologies narrows this gap by combining core principles with practical design strategies. The first part of the book introduces the essential theory statistical mechanics, thermodynamics, molecular simulations, and interfacial science, presented in a coherent and accessible way. The second part moves toward applications, showing how these concepts support supercritical extraction, drying and particle formation, thin-film synthesis, supercritical water processes, and battery recycling. Each topic is complemented by case studies, visual explanations, and computational tools to guide process development and scale-up. Designed for graduate students, researchers, and industry professionals in fields such as chemical engineering, pharmaceuticals, food science, and environmental science, the book provides both a solid theoretical foundation and practical insights. By linking molecular physics with engineering practice, it equips readers to innovate confidently and apply supercritical fluid technologies more effectively in diverse sectors.
Key features
Key features
- Molecular Physics of Supercritical Fluid Technologies combines molecular theory with industrial applications
- Uses computational tools (Jupyter notebooks, open-source software)
- Covers emerging applications (nanomaterials, pharma, environmental)
- Offer practical guidance, case studies, and examples to aid understanding and application
- Serve as a comprehensive reference for students, researchers, and industry professionals
Readership
Readership
Graduate students and research scholars in food science, chemistry, chemical engineering, geochemistry, pharmaceutical sciences, and environmental science
Table of contents
Table of contents
Part I. Fundamental Principles
1. Prolegomena: Discovery of criticality and its interpretations General Description; Discovery of criticality; Important theoretical models and methodologies
2. Phase Behaviour and Thermodynamic Anomalies General Description; P–T projections; Density fluctuations; Critical exponents; Crossover equations of state; Gas-liquid critical point and two-structure thermodynamics; Experimental signatures of polyamorphism (heat-capacity spikes, X-ray scattering, sound-velocity minima)
3. Transport and Dynamic Anomalies General Description; Viscosity minima and thermal-conductivity maxima; Critical slowing-down and mode-coupling theory; Rosenfeld, Dzugutov, and generalized scaling laws; Residual-entropy maps for predicting viscosity, diffusivity, and mass-transfer coefficients
4. Molecular Simulation: Theory and Practices General Description; Basic Statistical mechanics; Density functional theory; Lennard-Jones, Mie (n-6), polarisable and machine-learned potentials; Machine-learned potentials; Validation strategies; Molecular simulation techniques (Gibbs and grand-canonical Monte Carlo; Enhanced Sampling; Finite-size scaling; Generative force-field models)
5. Molecular Simulation Analysis and Visualizations General Description; Geometric metrics (Radial & angular distribution functions, Voronoi tessellation, void analysis, clustering and dimensionality reduction); Energetic and dynamical metrics (potential-energy landscapes, free-energy surfaces, metadynamics-derived PMFs, Green–Kubo transport coefficients); Automation (open-source Python workflows, Jupyter dashboards, ML classifiers for phase and anomaly detection)
6. Interfacial Phenomena, Wetting, and Confinement General Description; Ultralow interfacial tension; Capillarity in nanopores; Surface phase transitions
7. Reaction Thermodynamics and Kinetics in Super- and Sub-Critical Media General Description; Reactive molecular dynamics (MD); activation-volume concepts; transport-reaction coupling
Part II. Applications and Design Methodologies
8. Industrial Milestones: Historial Landmarks and Key Applications General descriptions; Roadmap of key breakthroughs to 2025; Future industrial applications
9. Supercritical Extraction and Fractionation General Description; Fundamentals (Phase behaviours, Empirical EOSs, Crossover EOSs, Order Parameters); Methodologies (Classical modelling, data-driven approaches, Response-surface optimization, Scale-up heuristics) Equipment; Applications
10. Drying and Particle Formation General Description; Fundamentals (Solubility, Free Energy of Solvation, Fluid dynamics and Diffusion); Methodologies (Transport phenomena-thermodynamics coupling, Numerical Methods, Order Parameters); Equipment and Processes (RESS, SAS, GAS, etc.); Applications for Biopolymer Processing, Drug Delivery Systems, and Pharmacology
11. Nanomaterial and Thin-Film Synthesis General Description; Fundamentals (Introduction to nanostructured materials and thin films; thin film growth kinetics; numerical models for thin film growth, crossover EOSs; confinement effect); Methodologies (Transport phenomena-thermodynamics coupling, Numerical Methods, Order Parameters, Thin film growth kinetics, Residue removal kinetics; CFD-coupled population balances); Equipment and Processes (Supercritical deposition; supercritical drying); Applications for Polymer Processing; Applications for Semiconductor Engineering
12. Supercritical Water and Hydrothermal Processes General Description; Fundamentals (Gasification, oxidation, and desalination, Pseudo-critical line control, Micro-reaction kinetics, and Ion-organic material synergies in supercritical water); Equipment; Applications
13. Critical-Media Electrochemistry and Battery Recycling General Description; Fundamentals (Ion thermodynamics, complexation thermodynamics and kinetics; conductivity models, Conductivity models); Methodologies (Leaching thermodynamics and kinetics); Equipment and Processes (Supercritical and Subcritical leaching); Applications
14. Process Integration, Economic Metrics, and Sustainability Footprints General Description; Fundamentals (Thermodynamic models, unit operations, material and energy balances); Methodologies (Pinch-style heat integration, Life cycle assessments, technoeconomic analysis, regulatory considerations); Process Integration and Intensifications; Applications
15. Regulatory, Safety, and Hazard Mitigation in Supercritical Fluid Processes Frameworks and Standards (OSHA, EPA, EU REACH, ISO, chemical process safety standards for high-pressure systems); Risk and Hazard Analysis (HAZOP, LOPA, SIL assessment for supercritical systems); Design for Safety (instrumentation, pressure relief, venting, material compatibility, corrosion issues, emergency protocols); Regulatory Trends (sustainability-linked regulations, carbon neutrality frameworks, green solvents policy)
1. Prolegomena: Discovery of criticality and its interpretations General Description; Discovery of criticality; Important theoretical models and methodologies
2. Phase Behaviour and Thermodynamic Anomalies General Description; P–T projections; Density fluctuations; Critical exponents; Crossover equations of state; Gas-liquid critical point and two-structure thermodynamics; Experimental signatures of polyamorphism (heat-capacity spikes, X-ray scattering, sound-velocity minima)
3. Transport and Dynamic Anomalies General Description; Viscosity minima and thermal-conductivity maxima; Critical slowing-down and mode-coupling theory; Rosenfeld, Dzugutov, and generalized scaling laws; Residual-entropy maps for predicting viscosity, diffusivity, and mass-transfer coefficients
4. Molecular Simulation: Theory and Practices General Description; Basic Statistical mechanics; Density functional theory; Lennard-Jones, Mie (n-6), polarisable and machine-learned potentials; Machine-learned potentials; Validation strategies; Molecular simulation techniques (Gibbs and grand-canonical Monte Carlo; Enhanced Sampling; Finite-size scaling; Generative force-field models)
5. Molecular Simulation Analysis and Visualizations General Description; Geometric metrics (Radial & angular distribution functions, Voronoi tessellation, void analysis, clustering and dimensionality reduction); Energetic and dynamical metrics (potential-energy landscapes, free-energy surfaces, metadynamics-derived PMFs, Green–Kubo transport coefficients); Automation (open-source Python workflows, Jupyter dashboards, ML classifiers for phase and anomaly detection)
6. Interfacial Phenomena, Wetting, and Confinement General Description; Ultralow interfacial tension; Capillarity in nanopores; Surface phase transitions
7. Reaction Thermodynamics and Kinetics in Super- and Sub-Critical Media General Description; Reactive molecular dynamics (MD); activation-volume concepts; transport-reaction coupling
Part II. Applications and Design Methodologies
8. Industrial Milestones: Historial Landmarks and Key Applications General descriptions; Roadmap of key breakthroughs to 2025; Future industrial applications
9. Supercritical Extraction and Fractionation General Description; Fundamentals (Phase behaviours, Empirical EOSs, Crossover EOSs, Order Parameters); Methodologies (Classical modelling, data-driven approaches, Response-surface optimization, Scale-up heuristics) Equipment; Applications
10. Drying and Particle Formation General Description; Fundamentals (Solubility, Free Energy of Solvation, Fluid dynamics and Diffusion); Methodologies (Transport phenomena-thermodynamics coupling, Numerical Methods, Order Parameters); Equipment and Processes (RESS, SAS, GAS, etc.); Applications for Biopolymer Processing, Drug Delivery Systems, and Pharmacology
11. Nanomaterial and Thin-Film Synthesis General Description; Fundamentals (Introduction to nanostructured materials and thin films; thin film growth kinetics; numerical models for thin film growth, crossover EOSs; confinement effect); Methodologies (Transport phenomena-thermodynamics coupling, Numerical Methods, Order Parameters, Thin film growth kinetics, Residue removal kinetics; CFD-coupled population balances); Equipment and Processes (Supercritical deposition; supercritical drying); Applications for Polymer Processing; Applications for Semiconductor Engineering
12. Supercritical Water and Hydrothermal Processes General Description; Fundamentals (Gasification, oxidation, and desalination, Pseudo-critical line control, Micro-reaction kinetics, and Ion-organic material synergies in supercritical water); Equipment; Applications
13. Critical-Media Electrochemistry and Battery Recycling General Description; Fundamentals (Ion thermodynamics, complexation thermodynamics and kinetics; conductivity models, Conductivity models); Methodologies (Leaching thermodynamics and kinetics); Equipment and Processes (Supercritical and Subcritical leaching); Applications
14. Process Integration, Economic Metrics, and Sustainability Footprints General Description; Fundamentals (Thermodynamic models, unit operations, material and energy balances); Methodologies (Pinch-style heat integration, Life cycle assessments, technoeconomic analysis, regulatory considerations); Process Integration and Intensifications; Applications
15. Regulatory, Safety, and Hazard Mitigation in Supercritical Fluid Processes Frameworks and Standards (OSHA, EPA, EU REACH, ISO, chemical process safety standards for high-pressure systems); Risk and Hazard Analysis (HAZOP, LOPA, SIL assessment for supercritical systems); Design for Safety (instrumentation, pressure relief, venting, material compatibility, corrosion issues, emergency protocols); Regulatory Trends (sustainability-linked regulations, carbon neutrality frameworks, green solvents policy)
Product details
Product details
- Edition: 1
- Latest edition
- Published: June 1, 2027
- Language: English
About the author
About the author
Tae-Young Yoon
Author
Tae Jun Yoon is an Assistant Professor jointly appointed in the School of Transdisciplinary Innovations and the School of Chemical and Biological Engineering at Seoul National University, South Korea. He received his Ph.D. in Chemical Engineering from Seoul National University in 2018. From 2019 to 2022, he worked as a Director’s Postdoctoral Fellow at Los Alamos National Laboratory in the United States, followed by a faculty position at Chungnam National University from 2022 to 2024. His research focuses on designing and operating sustainable, energy-efficient separation and reaction processes through the integration of molecular simulations, high-pressure thermodynamics, and in situ property measurement techniques. Since 2014, his work has been published in international journals covering supercritical fluids, molecular simulation, and phase equilibria. He serves on the Early Career Advisory Board of the Journal of Chemical & Engineering Data, has guest-edited special issues of The Journal of Supercritical Fluids, and reviews regularly for leading journals.
Affiliations and expertise
Assistant Professor, School of Biological Sciences, Institute for Molecular Biology and Genetics, Seoul National University, South Korea