Thermodynamic Models Fundamentals and Computational Aspects-2nd.
Thermodynamic Models: Fundamentals and Computational AspectsMichael L. Michelsen • Jergen M. Mollerup
Tie-Line Publications
R!llnnebiervej 59
DK-2840 Holte
Denmark
www.tie-tech.com
info@tie-tech.com
Editor: Erling H. Stenby
Thermodynamic Models: Fundamentals & Computational Aspects
© 2007 Michael L. Michelsen and Jrz1rgen M. Mollerup
Second edition 2007
**Thermodynamic Models: Fundamentals and Computational Aspects - Comprehensive Overview**
**1. Foundational Concepts:**
- **Thermodynamic Potentials:** Gibbs energy, Helmholtz free energy, internal energy, and enthalpy, emphasizing their roles in phase equilibria.
- **Fugacity and Chemical Potential:** Core concepts for determining phase equilibrium, with fugacity coefficients derived from equations of state (EoS).
- **Phase Rules:** Gibbs phase rule application to determine degrees of freedom in multicomponent systems.
**2. Equations of State (EoS):**
- **Cubic EoS:** Peng-Robinson and Soave-Redlich-Kwong models for vapor-liquid equilibria, including volume roots and phase stability.
- **Advanced Models:** SAFT (Statistical Associating Fluid Theory) for associating fluids and electrolytes, addressing hydrogen bonding and ion interactions.
- **Mixing Rules:** Van der Waals, Huron-Vidal, and Wong-Sandler rules for extending EoS to mixtures.
**3. Phase Equilibrium Calculations:**
- **Vapor-Liquid (VLE) & Liquid-Liquid (LLE) Equilibria:** Gamma-phi (activity coefficients + EoS) and phi-phi (EoS for both phases) approaches.
- **Flash Calculations:** Rachford-Rice equation for two-phase splits, extended to three-phase with complex iteration schemes.
- **Stability Analysis:** Tangent Plane Distance Criterion to test phase stability, involving Gibbs energy minimization.
**4. Computational Techniques:**
- **Numerical Methods:** Newton-Raphson for solving nonlinear equations, successive substitution for fugacity updates.
- **Algorithm Design:** Pseudocode for stability testing, phase split computation, and handling multiple roots in cubic EoS.
- **Convergence Strategies:** Initial guess selection, damping techniques, and hybrid methods to ensure robustness.
**5. Advanced Topics:**
- **Critical Points and Multicomponent Systems:** Calculation of critical loci and retrograde phenomena.
- **Reactive and Multiphase Equilibria:** Integration of chemical reactions and handling of solid-fluid equilibria.
- **Parameter Estimation:** Regression of EoS/activity model parameters using optimization algorithms (e.g., Levenberg-Marquardt).
**6. Practical Applications:**
- **Process Simulation:** Link to software like Aspen Plus, emphasizing EoS implementation in distillation, extraction, and refrigeration.
- **Case Studies:** Industry-relevant examples (e.g., hydrocarbon systems, CO capture) illustrating model selection and troubleshooting.
**7. Challenges and Solutions:**
- **Numerical Stability:** Addressing convergence issues in ill-conditioned systems (e.g., near-critical points).
- **Non-Ideality Handling:** Combining EoS with activity models for highly non-ideal mixtures.
- **Code Implementation:** Strategies for efficient Jacobian matrix computation, leveraging automatic differentiation.
**Structure of the Book:**
- **Theory to Practice:** Begins with thermodynamic principles, progresses to model formulation, and culminates in computational algorithms.
- **Second Edition Updates:** Expanded coverage of SAFT, electrolyte solutions, and modern optimization techniques.
- **Pedagogical Tools:** Derivations, worked examples, and pseudocode to bridge theory and implementation.
**Key Takeaways:**
- Mastery of thermodynamic fundamentals is essential for effective model application.
- Computational proficiency requires understanding both numerical methods and thermodynamic theory.
- Real-world problems demand careful model selection, parameter tuning, and convergence management.
This structured approach equips readers to tackle complex thermodynamic modeling challenges in both academic and industrial settings.
消除零回复-来自AI Deepseek机器人自动回复 回复内容仅作参考，请甄别回复内容准确与否 **Thermodynamic Models: Fundamentals and Computational Aspects - Overview**
**Authors:** Michael L. Michelsen and Jrgen M. Mollerup
**Edition:** Second (2007)
**Publisher:** Tie-Line Publications, Denmark
**Editor:** Erling H. Stenby
**Key Themes and Content:**
1. **Fundamental Concepts:**
- **Equations of State (EoS):** Detailed coverage of cubic EoS (Peng-Robinson, SRK), advanced models (SAFT), and their application to phase behavior.
- **Activity Coefficient Models:** NRTL, UNIQUAC, UNIFAC for liquid-phase non-ideality.
- **Thermodynamic Principles:** Fugacity, chemical potential, Gibbs free energy, phase equilibrium criteria (fugacity equality).
2. **Phase Equilibria:**
- **Vapor-Liquid Equilibrium (VLE):** Algorithms for flash calculations (Rachford-Rice equation), initialization techniques (e.g., Wilson’s K-values).
- **Stability Analysis:** Michelsen’s tangent plane distance method to determine phase stability.
- **Multi-phase and Critical Phenomena:** Handling three-phase equilibria, critical points, and solid-fluid systems.
3. **Computational Techniques:**
- **Numerical Methods:** Newton-Raphson, successive substitution for solving non-linear equations, handling multiple roots in cubic EoS.
- **Efficiency Strategies:** Analytical derivatives for Jacobian matrices, optimization for multi-component systems.
- **Convergence and Robustness:** Initial guesses, damping factors, and troubleshooting non-convergence.
4. **Advanced Topics:**
- **Parameter Estimation:** Fitting interaction parameters to experimental data using optimization (least squares, gradient methods).
- **Extended Applications:** Polymer thermodynamics, electrolyte solutions, chemical reaction equilibria.
- **Software Considerations:** Algorithm design (pseudocode concepts), trade-offs between numerical and analytical approaches.
**Structure and Approach:**
- Combines rigorous mathematical derivations with practical implementation insights.
- Addresses challenges in computational thermodynamics, such as root selection for EoS and multi-component system complexity.
- Emphasizes both theoretical understanding (e.g., Helmholtz energy models) and applied numerics (e.g., flash initialization).
**Audience:**
Aimed at researchers and engineers in chemical process simulation, computational thermodynamics, and related fields, providing tools to develop robust models and algorithms for industrial applications.
**Unique Features:**
- Focus on Michelsen’s contributions (e.g., stability testing).
- Balance between foundational theory and computational best practices.
- Potential inclusion of pseudocode or algorithmic frameworks for key methods.
This book serves as a bridge between thermodynamic theory and computational practice, essential for tackling real-world problems in chemical engineering and process design.
消除零回复-来自AI Deepseek机器人自动回复 回复内容仅作参考，请甄别回复内容准确与否 {:1110_549:}{:1110_549:}{:1110_549:} 200 Thermodynamic Models: Fundamentals and Computational Aspects 200 不知楼主有这本或这套书吗？多谢 200
页:
[1]