SES #  TOPICS  KEY DATES 

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  CO_{2} 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 C_{p}*  
16  Departure Functions; Concepts and Applications; Standard ΔG° and ΔH° of Formation  
17  Mixtures; PVTN EOSs; Partial Molar Properties; GibbsDuhem 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; ΔG^{EX}γi Models (See Table 11.1); Standard States; Thermodynamic Consistency using the GibbsDuhem 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  Nbody Problem; Phase Space; Statistics and Distribution Functions and Averaging Methods; Boltzmann Distribution  
22  Postulates of Statistical Mechanics; Gibbs Ensembles  Microcanonical 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 Semiclassical Approximation; PVTN Properties via Configuration Integral from Intermolecular Effects; Grand Canonical Ensemble I  
26  Semiclassical Approximation; PVTN Properties via Configuration Integral from Intermolecular Effects; Grand Canonical Ensemble II  Examples  
27  Gibbs Ensembles Continued: Microcanonical 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  Multiscale 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 NonIdeal Effects  
37  Phase Equilibrium and Stability  Gibbs Phase Rule; Phase Diagrams; Using Constitutive Property Models for Capturing NonIdeal Effects  Assignment 9 due 
38  Applications of Mixture Thermodynamics to VLE Phase Equilibria; Minimum Work of Separation, etc.  
3940 
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; PT 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; SLV 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 