Chapter readings in the table are from the course text, Tester, J. W., and Modell, Michael. *Thermodynamics and Its Applications*. Upper Saddle River, NJ: Prentice Hall PTR, 1996. ISBN: 9780139153563.

A bibliography of supplementary readings is included below the table.

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 |

## Supplementary References*

### Classical Thermodynamics

Bejan, Adrian. *Advanced Engineering Thermodynamics.* New York: Wiley, 1988. ISBN: 9780471830436. [Graduate Level, mechanical engineering emphasis, generalized exergy/availability analysis].*

Bett, K. E., Rowlinson, J. S., and Saville, G. *Thermodynamics for Chemical Engineers**.* Cambridge, MA: The MIT Press, 1975. ISBN: 9780262523981. [General text from a Chemical Engineering perspective].

Callen, Herbert B. *Thermodynamics: An Introduction to the Physical Theories of Equilibrium Thermostatistics and Irreversible Thermodynamics.* New York: Wiley, 1960. Reprint available: Temecula, CA: Textbook Publishers, 2003. ISBN: 0758103360. [Physics approach, recommended section on Legendre transformations].*

Denbigh, Kenneth. *Principles of Chemical Equilibrium.* 4th ed. London: Cambridge University Press, 1981. ISBN: 9780521281508. [Well-written, alternative intermediate text from a Chemistry perspective].*

Gibbs, J. W. *The Collected Works of J. Willard Gibbs, I: Thermodynamics.* Edited by W. R. Logley and R. G. Van Name. New York: Longmans, Green, and Company, 1928. [Historical reference].*

Gyftopoulos, Elias P. and Beretta, Gian Paolo. *Thermodynamics: Foundations and Applications.* Mineola, NY: Dover, 2005. ISBN: 9780486439327. [Comprehensive mechanical engineering approach, power cycles, availability/exergy analysis].

Hatsopoulous, George N. and Keenan, Joseph H. *Principles of General Thermodynamics.* New York: Wiley, 1964. Replrint available: Melbourne, FL: Krieger, 1982. ISBN: 9780898743036. [Detailed theoretical, postulatory approach].

Hougen, O. A. and Watson, K. M. *Chemical Process Principles, I: Thermodynamics.* 2nd ed. Wiley, 1959. [Corresponding-states principle, a classic Chemical Engineering Thermodynamics text].

Keenan, Joseph H. *et al* . "International System of Units." In *Steam Tables: Thermodynamic Properties of Water Including Vapor, Liquid, and Solid Phases.* New York: Wiley, 1969. Reprint available: Melbourne, FL: Krieger, 1992. ISBN: 9780894646850.[Good reference].

Pitzer, Kenneth S. *Thermodynamics.* 3rd ed. New York: McGraw-Hill, 1995. ISBN: 9780070502215. [Well-written, revision of classic 1923 text by G.N. Lewis and M. Randall, treats electrolytes].

Milora, Stanley L. and Tester, Jefferson W. *Geothermal Energy as a Source of Electric Power: Thermodynamics and Economic Design Criteria**.* Cambridge, MA: The MIT Press, 1976. ISBN: 9780262131230. [Thermodynamic treatment of low-temperature power cycles].

Prausnitz, John M., de Azevedo, Edmundo Gomez, and Lichtenthaler, Rudiger N. *Molecular Thermodynamics of Fluid-Phase Equilibria.* 3rd ed. East Rutherford, NJ: Prentice-Hall, 1998. ISBN: 9780139777455. [Intermolecular forces, bridges the gap between Classical and Statistical Thermodynamics, presents many practical models for non-ideal behavior].

Prigogine, Ilya and Defay, Raymond. *Chemical Thermodynamics.* London: Longmans, 1954. ISBN: 0598248242. [Detailed, theoretical, good on mixtures and phase equilibria].

Reid, Robert C., Prausnitz, John M., and Poling, Bruce E. *The Properties of Gases and Liquids.* 4th ed. New York: McGraw-Hill, 1987. ISBN: 9780070517998. [Essential for estimating thermodynamic properties].

Sandler, Stanley I. *Chemical and Engineering Thermodynamics.* New York: Wiley, 1998. ISBN: 9780471182108.[Introductory, well-organized].

Smith, J. M. (ed.), van Ness, H. C., and Abbott, M. *Introduction to Chemical Engineering Thermodynamics.* 5th ed. New York: McGraw-Hill, 1996. ISBN: 9780070592391. [Introductory, classic chemical engineering undergrad text, well-organized].

Tisza, Laszlo. *Generalized Thermodynamics**.* Cambridge, MA: The MIT Press, 1966. ISBN: 9780262200103. [Theoretical, detailed discussion of Legendre transformations].

Walas, Stanley M. *Phase Equilibria in Chemical Engineering.* New York: Buttersworth, 1985. ISBN: 9780750693134. [Excellent, practical treatment of VLE and LLE].

Weber, Harold C. *Thermodynamics for Chemical Engineers.* 2nd ed. New York: Wiley, 1957. [Well-written, introductory text].

### Statistical Mechanics

Chandler, David G. *Introduction to Modern Statistical Mechanics.* New York: Oxford University Press: 1987. ISBN: 9780195042771. [Concepts and modern theory, particularly helpful for phase transitions.]

Callen, Herbert B. *Thermodynamics: An Introduction to the Physical Theories of Equilibrium Thermostatistics and Irreversible Thermodynamics.* New York: Wiley, 1960. Reprint available: Temecula, CA: Textbook Publishers, 2003. ISBN: 0758103360. [Critical-point scaling theories.]

Debenedetti, Pablo G. *Metastable Liquids: Concepts and Principles.* Princeton, NJ: Princeton University Press, 1996. ISBN: 9780691085951. [Modern treatment of experimental data and theories regarding stability and criticality.]

Hill, Terrell L. *Statistical Mechanics: Principles and Selected Applications.* Mineola, NY: Dover, 1987. ISBN: 9780486653907. [Advanced text covering basic aspects of liquid state theory.]

Hirschfelder, Joseph L., Bird, R. Byron, and Curtiss, Charles F. *Molecular Theory of Gases and Liquids.* New York: Wiley, 1964. ISBN: 0471400653. Reprint available: Textbook Publishers, 2003. ISBN: 075810443X. [Excellent comprehensive treatment of theory and early work.]

Huang, Kerson. *Statistical Mechanics.* New York: Wiley, 1987. ISBN: 9780471815181. [Advanced text with extensive discussion of Ising models.]

McQuarrie, Donald A. *Statistical Mechanics.* New York: Harper and Row, 1973. ISBN: 9780060443658. Reprint available: Sausalito, CA: University Science Books, 2000. ISBN: 9781891389153. [Good detailed treatment of classical statistical mechanics.]*

Pathria, R. K. *Statistical Mechanics.* 2nd ed. San Diego, CA: Elsevier Science and Technology Books, 1996. ISBN: 9780750624695. [Intermediate text, with a thorough coverage of phase transitions and condensed matter theory.]

Reed, T. M. and Gubbins, K. E. *Applied Statistical Mechanics.* New York: McGraw-Hill, 1973. ISBN: 9780070514959. Reprint available: San Diego, CA: Elsevier Science and Technology Books, 1991. ISBN: 9780750691369. [Intermediate level text with a solid treatment of intermolecular potentials and some liquid state theory.]

Reif, Frederick. *Fundamentals of Statistical and Thermal Physics.* New York: McGraw-Hill, 1965. ISBN: 9780070518001. [Introductory text with clear explanations of basic concepts of statistical mechanics, motivated from probability theory.]

Rowley, Richard L. *Statistical Mechanics for Thermophysical Property Calculations.* Upper Saddle River, NJ: Prentice-Hall, 1994. ISBN: 9780130308184. [Clear basic treatment, including simulation methods, written by a Chemical Engineer.]

Stanley, H. Eugene. *Introduction to Phase Transitions and Critical Phenomena.* Oxford: Oxford University Press, 1971. ISBN: 01995014588. [A classic text in its field, with clear discussions of scaling relations and critical exponents.]

Yeomans, J. M. *Statistical Mechanics of Phase Transitions.* Oxford: Oxford University Press, 1992. ISBN: 9780198517306. [An introductory text, simpler than Stanley, with discussions of a number of techniques commonly used in studying the behavior of many-body systems.]

### Molecular Simulations

Allen, M. P. and Tildesley, D. J. *Computer Simulation of Liquids.* Oxford: Oxford University Press, 1988. ISBN: 9780198553755. Reprint available: Oxford: Oxford University Press, 1989. ISBN: 0198556454. [Classic treatment.]

Frenkel, Daan and Smit, Berend. *Understanding Molecular Simulation.* San Diego, CA: Elsevier Science and Technology Books, 1996. ISBN: 9780122673702. Reprint available: San Diego, CA: Elsevier Science and Technology Books, 2001. ISBN: 9780122673511. [Good overview with more recent advances than Allen and Tildesley.]

*Starred references are of particular value in supplementing text readings.