SES # | TOPICS | READINGS |
---|---|---|

Part I - Fundamental Principles | ||

1 | Course Outline; Motivation to Connect Classical Concepts and Laws to Physical Properties from Macroscopic to Molecular; Definitions; Nomenclature; Exams Plus Homework Policy; Approach to Solving Problems; Constitutive Property Models and the Ideal Gas State; Postulatory Approach; 1st Law Concepts | Handouts |

2 | Postulatory Approach 1st Law Concepts (Work, Heat, and Energy); Closed and Open System Treatments, Including PE Plus KE Effects; Tank Blowdown [Demo - CO _{2} Fire Extinguisher] | 1 (all sections), 2 (all sections), 3.1-3.8 |

3 | 1st Law Open Systems; Tank Blowdown and Filling - Class Examples; Problem 3.9 | 3.7-3.9 |

4 | 2nd Law Concepts; Reversible Heat Engines; Carnot Efficiency; Entropy; Clausius Theorem; Reversibility [Demo - Drinking Bird] | 4.1-4.5 |

5 | Entropy Balance; 1st and 2nd Laws Combined [Demo - Hilsch Vortex Tube] | 4.6-4.7 |

6 | 2nd Law Concepts and Applications; Steady State and Transient Flow Work | 4.8-4.9 |

7 | Availability and Exergy Concepts; Heat Integration and Pinch Analysis; Power Cycle Analysis [Demo - Stirling Engine] | 14.1-14.3, 14.5-14.6 |

8 | Calculus of Thermodynamics; Gibbs Fundamental Equation; Graphical Interpretation of Fundamental Surface | 5.1-5.4 Thermodynamic Properties of Pure Materials (PDF) |

9 | Derivative Transformation and Manipulation; Maxwell Relations; Jacobian Transformations | 5.1-5.4 |

10 | Legendre Transformations; Equivalent Forms of the Fundamental Equation; Examples | 5.5-5.7 |

11 | Legendre Transforms Continued; Connections to the Gibbs Surface and Other Derived Properties | 5.5-5.7 |

12 | Equilibrium Criteria Concepts and Applications - Phase, Chemical, and Membrane; Phase Rule; Examples of Simple Phase Diagrams | 6.1-6.7 |

13 | Stability Criteria, Concepts and Applications; Critical States | 7.1-7.2 |

14 | Pure Component Properties; Fundundamental Equation; Theorem of Corresponding States; Constitutive Property Models - Stress Connections to Molecular Level Interactions and Effects | 8.1-8.2 |

15 | Real Fluid Properties; PVTN Equations of State; Ideal Gas Heat Capacity C_{p}* | 8.3-8.4 |

16 | Departure Functions; Concepts and Applications; Standard ΔG° and ΔH° of Formation | 8.5, 8.7-8.9 |

17 | Mixtures; PVTN EOSs; Partial Molar Properties; Gibbs-Duhem Relation; Mixing Functions; Discuss Problem 9.2; Ideal Gas Mixtures and Ideal Solutions; Fugacity and Fugacity Coefficients; Standard States | 9.1-9.7 |

18 | Ideal Solution Conditions; Excess Properties; Activity and Activity Coefficients; ΔG-γi Models (See Table 11.1); Standard States; Thermodynamic Consistency using the Gibbs-Duhem Relation^{EX} | 9.8, 11.2, 11.4, 11.7, 11.9 |

19 | Mixture Equations of State, Continued and Needs | 11.7, 11.9 |

20 | Review for Exam 1 | |

Exam I: 2 hours | ||

Part II - Introduction to Statistical Mechanics for the Interpretation of Thermodynamic Functions and the Computation of Thermodynamic Properties | ||

21 | Fundamental Principles of Quantum and Classical Statistical Mechanics - N-body Problem; Phase Space; Statistics and Distribution Functions and Averaging Methods; Boltzmann Distribution | 10.1, handouts Fundamental Principles of Quantum and Classical Statistical Mechanics (PDF) |

22 | Postulates of Statistical Mechanics; Gibbs Ensembles - Micro-canonical and Canonical; States of System; Probabilities | 10.1, handouts Postulates of Statistical Mechanics, Gibbs Ensembles (PDF) |

23 | Computation of Ideal Gas Properties from Intramolecular Effects - Translation, Rotation, Vibration using Statistical Mechanics I | 10.1, handouts Computation of the Properties of Ideal Gases (PDF) |

24 | Computation of Ideal Gas Properties from Intramolecular Effects - Translation, Rotation, Vibration using Statistical Mechanics II | 10.1, handouts Computation of the Properties of Ideal Gases (PDF) Appendix to Session 21-24 Statistical Mechanics Readings: Connection to Thermodynamics and Derivation of Boltzmann Distribution (PDF) |

25 | Classical Statistical Mechanics; Hamiltonian and Ideal Gases; Factoring the Partition Function with the Semi-classical Approximation; PVTN Properties via Configuration Integral from Intermolecular Effects; Grand Canonical Ensemble I | 10.1, handouts |

26 | Semi-classical Approximation; PVTN Properties via Configuration Integral from Intermolecular Effects; Grand Canonical Ensemble II - Examples | 10.1, handouts |

27 | Gibbs Ensembles Continued: Micro-canonical Ensemble Revisited, Grand Canonical, NPT, etc., Including Equivalence of Ensembles; Time Averaging and Ergodicity, and Fluctuations; Macroscopic Connection | 10.1, handouts |

28 | Intermolecular Forces and Potentials; Role of Quantum Mechanics; Commonly used Potential Functions; Pairwise Additivity | 10.2-10.3 |

29 | Virial Equation of State and Molecular Corresponding States from Statistical Mechanics; Connection of PVTN Equations of State to Statistical Mechanics and Molecular Simulations | 10.4-10.6 |

30 | Mean Field Theory; Connecting the van der Waals EOS Model to Statistical Mechanics; Hard Sphere Fluids; Perturbed Hard Sphere Fluids; Lattice Models | 10.6, 10.8 |

31 | Statistical Mechanical Models of Fluids I - Expanding the Virial EOS to Mixtures; Radial Distribution Functions; Structure of Fluid and Solid Phases; Critical Phenomena (Fluctuations, Critical Opalescence) | 10.7 |

32 | Statistical Mechanical Models of Fluids II - Biological Materials and Protein Applications | 10.7 |

33 | Foundations of Molecular Simulations - Monte Carlo and Molecular Dynamics | 10.9 |

34 | Application of Molecular Simulations to Estimating Pure Component and Mixture Properties | 10.9 |

Part III - Multi-scale Thermodynamics of Pure Fluids and Mixtures - Physical Properties and Phase and Chemical Equilibria | ||

35 | Calculation of Pure Component Properties (Vapor Pressure, Δ Hvap, … etc.) Using Equation of State and Other Models - Departure Functions | 8.5, 8.7, 8.9 |

36 | Review of Mixture Thermodynamics; Fugacity; Fugacity Coefficient; Activity; Activity Coefficient; Standard States and Constitutive Models for Capturing Non-Ideal Effects | 9.1-9.8 |

37 | Phase Equilibrium and Stability - Gibbs Phase Rule; Phase Diagrams; Using Constitutive Property Models for Capturing Non-Ideal Effects | 15.1-15.2, 15.8 |

38 | Applications of Mixture Thermodynamics to VLE Phase Equilibria; Minimum Work of Separation, etc. | 9.7-9.9, 11.4, 11.7, 11.9 |

39-40 |
Review for Exam IIReview of Statistical Mechanics Principles and Applications, and Pure Fluid and Mixture Properties | |

Exam II: 2 hours | ||

41 | Phase Equilibria; Differential Approach; Constitutive Property Models Continued; P-T Relationships | 15.3-15.4, 11.1-11.7 |

42 | Phase Equilibria; Integral Approach; Applications; Solubility - Gas - Liquid, Liquid - Liquid, and Solid - Liquid Systems | 15.5 |

43 | Phase Equilibria Applications - Examples Colligative Properties; Ternary Diagrams; S-L-V Three Phase Monovariant Binary Equilibria; Biological Examples | |

44 | Phase Stability Applications; Spinodal Decomposition; Critical Points; Uses of Equations of State and Gibbs Free Energy Models; Polymer and Materials Examples; Pictures of Crystalization | 7.1-7.2, 15.6-15.7 |

45 | Chemical Equilibrium - General Approach; Nonstoichiometric and Stoichiometric Formulation; Statistical Mechanical Approach | 16.1-16.4, 16.9 |

46 | Equilibrium Constants and Standard States; Gibbs Phase Rule Applications | 16.5-16.6 |

47 | Chemical Equilibria Applications and Example Problems; Combined Phase and Chemical Equilbria | 17.1-17.3 |

48 | Review Session | |

Final Exam: 3 hours |