| 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 | |
| 2 | Postulatory Approach
1st Law Concepts (Work, Heat, and Energy); Closed and Open System Treatments, Including PE Plus KE Effects; Tank Blowdown [Demo - CO2 Fire Extinguisher] | |
| 3 | 1st Law Open Systems; Tank Blowdown and Filling - Class Examples; Problem 3.9 | Assignment 1 due |
| 4 | 2nd Law Concepts; Reversible Heat Engines; Carnot Efficiency; Entropy; Clausius Theorem; Reversibility [Demo - Drinking Bird] | |
| 5 | Entropy Balance; 1st and 2nd Laws Combined [Demo - Hilsch Vortex Tube] | |
| 6 | 2nd Law Concepts and Applications; Steady State and Transient Flow Work | |
| 7 | Availability and Exergy Concepts; Heat Integration and Pinch Analysis; Power Cycle Analysis [Demo - Stirling Engine] | Assignment 2 due |
| 8 | Calculus of Thermodynamics; Gibbs Fundamental Equation; Graphical Interpretation of Fundamental Surface | |
| 9 | Derivative Transformation and Manipulation; Maxwell Relations; Jacobian Transformations | |
| 10 | Legendre Transformations; Equivalent Forms of the Fundamental Equation; Examples | |
| 11 | Legendre Transforms Continued; Connections to the Gibbs Surface and Other Derived Properties | Assignment 3 due |
| 12 | Equilibrium Criteria Concepts and Applications - Phase, Chemical, and Membrane; Phase Rule; Examples of Simple Phase Diagrams | |
| 13 | Stability Criteria, Concepts and Applications; Critical States | |
| 14 | Pure Component Properties; Fundundamental Equation; Theorem of Corresponding States; Constitutive Property Models - Stress Connections to Molecular Level Interactions and Effects | |
| 15 | Real Fluid Properties; PVTN Equations of State; Ideal Gas Heat Capacity Cp* | |
| 16 | Departure Functions; Concepts and Applications; Standard ΔG° and ΔH° of Formation | |
| 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 | Assignment 4 due |
| 18 | Ideal Solution Conditions; Excess Properties; Activity and Activity Coefficients; ΔGEX-γi Models (See Table 11.1); Standard States; Thermodynamic Consistency using the Gibbs-Duhem Relation | |
| 19 | Mixture Equations of State, Continued and Needs | Assignment 5 due |
| 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 | |
| 22 | Postulates of Statistical Mechanics; Gibbs Ensembles - Micro-canonical and Canonical; States of System; Probabilities | |
| 23 | Computation of Ideal Gas Properties from Intramolecular Effects - Translation, Rotation, Vibration using Statistical Mechanics I | |
| 24 | Computation of Ideal Gas Properties from Intramolecular Effects - Translation, Rotation, Vibration using Statistical Mechanics II | |
| 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 | |
| 26 | Semi-classical Approximation; PVTN Properties via Configuration Integral from Intermolecular Effects; Grand Canonical Ensemble II - Examples | |
| 27 | Gibbs Ensembles Continued: Micro-canonical Ensemble Revisited, Grand Canonical, NPT, etc., Including Equivalence of Ensembles; Time Averaging and Ergodicity, and Fluctuations; Macroscopic Connection | Assignment 6 due |
| 28 | Intermolecular Forces and Potentials; Role of Quantum Mechanics; Commonly used Potential Functions; Pairwise Additivity | |
| 29 | Virial Equation of State and Molecular Corresponding States from Statistical Mechanics; Connection of PVTN Equations of State to Statistical Mechanics and Molecular Simulations | |
| 30 | Mean Field Theory; Connecting the van der Waals EOS Model to Statistical Mechanics; Hard Sphere Fluids; Perturbed Hard Sphere Fluids; Lattice Models | |
| 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) | Assignment 7 due |
| 32 | Statistical Mechanical Models of Fluids II - Biological Materials and Protein Applications | |
| 33 | Foundations of Molecular Simulations - Monte Carlo and Molecular Dynamics | |
| 34 | Application of Molecular Simulations to Estimating Pure Component and Mixture Properties | |
| 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 | Assignment 8 due |
| 36 | Review of Mixture Thermodynamics; Fugacity; Fugacity Coefficient; Activity; Activity Coefficient; Standard States and Constitutive Models for Capturing Non-Ideal Effects | |
| 37 | Phase Equilibrium and Stability - Gibbs Phase Rule; Phase Diagrams; Using Constitutive Property Models for Capturing Non-Ideal Effects | Assignment 9 due |
| 38 | Applications of Mixture Thermodynamics to VLE Phase Equilibria; Minimum Work of Separation, etc. | |
| 39-40 | Review for Exam II
Review 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 | |
| 42 | Phase Equilibria; Integral Approach; Applications; Solubility - Gas - Liquid, Liquid - Liquid, and Solid - Liquid Systems | |
| 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 | |
| 45 | Chemical Equilibrium - General Approach; Nonstoichiometric and Stoichiometric Formulation; Statistical Mechanical Approach | Assignment 10 due |
| 46 | Equilibrium Constants and Standard States; Gibbs Phase Rule Applications | |
| 47 | Chemical Equilibria Applications and Example Problems; Combined Phase and Chemical Equilbria | Assignment 11 due |
| 48 | Review Session | |
| Final Exam: 3 hours | |