TERM PAPER GUIDELINES

Please select one of the attached term paper topics. Alternatively you can pick a topic outside of this list, as long as it is related to the course; in this case, please check with me. Please email the instructor and the TA to let them know your choice of topic. A topic can be chosen by more than one person, but no collaboration is permitted.

The following guidelines should be used:
1. The goal of the term paper is to write a concise literature review, together with a critical evaluation of the state of knowledge and of the work reported so far, on a given topic. A possible general format of the paper follows (feel free to use any other format if it suits your needs).
a. Introduction: General concepts, definition of the problem.
b. Literature Review: Describe, in your own words, the various approaches taken by researchers in the field, their differences and similarities. Analyze the relative usefulness of each approach, its strengths and limitations.
c. Conclusions: Summarize the state-of-the-art, including a discussion of possible unresolved questions. If possible, suggest future directions/approaches/studies that may be promising in advancing knowledge in this field.
d. References and Notes.
2. The total length of the paper should not exceed 15 double-spaced typed pages (about 3,000 words), including figures and references.
3. You are encouraged to consult additional sources if you need to clarify or expand on certain points. The references listed are intended only as a possible starting point. They may or may not be the best for a particular topic and you are encouraged to search for appropriate and recent papers and reviews on the topic.
4. Try not to repeat material from the papers and books. If you do, please acknowledge it.

Term paper will reflect, in order of importance, (a) originality and critical content, (b) completeness of the literature review, and (c) clarity and conciseness.

TERM PAPER TOPICS
1. High Pressure Phase Equilibria
1. G.M. Schneider, Adv. Chem. Phys., 17, 1 (1970); in F. Franks, “Water, A Comprehensive Treatise”, Vol. 2, Chap. 6, Plenum, New York, 1973; Pure & Appl.
Chem., 47, 277 (1976); J. Chem. Thermo., 23, 301 (1991); Pure & Appl. Chem., 63, 1313 (1991). [Review papers]
2. J. de Swaan Arons, Fluid Phase Eqba., 52, 319 (1989).
3. J.S. Rowlinson and F.L. Swinton, “Liquids and Liquid Mixtures”, 3rd edn., Butterworths, London (1980).
4. W.B. Streett, Can. J. Chem. Eng., 52, 92 (1974).
5. K.E. Gubbins, K.S. Shing and W.B. Streett, J. Phys. Chem., 87, 4573 (1983).
6. “Supercritical Fluids: Fundamentals for Applications”, ed. E. Kiran and J.M.H. Levelt Sengers, Kluwer Academic, Dordrecht (1994). See papers by Levelt Sengers, de Loos, Schneider, Peters.
7. J. de Swaan Arons and T.W. de Loos in Models for Thermodynamic and Phase Equilibria Calculations, p. 363, ed. S.I. Sandler, Marcel Dekker, New York (1993).
8. C.G. Gray, K.E. Gubbins and C.G. Joslin, “Theory of Molecular Fluids. 2. Applications”, Ch. 7, Oxford University Press, Oxford (2011).
2. Supercritical Fluids
1. “Supercritical Fluids: Fundamentals for Applications”, ed. E. Kiran and J.M.H. Levelt Sengers, Kluwer Academic, Dordrecht (1994). See separate sections on critical behavior, phase equilibria, thermodynamics, fluctuations, transport properties, integral equation theories, computer simulations, reactions, polymers, and applications.
2. T.J. Bruno and J.F. Ely, eds., Supercritical Fluid Technology: Reviews in Modern Theory and Applications, CRC Press, Boca Raton (1991).
3. E.U. Franck, in “The Physics and Chemistry of Aqueous Ionic Solutions”, Ed. M.-C. Bellisent-Funel and G.W. Neilson, Reidel Pub. Co., Dordrecht (1987).
3. Kirkwood-Buff Theory of Solutions
1. G. Kirkwood and F.P. Buff, J. Chem. Phys., 19, 774 (1951); F.P. Buff and R. Brout, J. Chem. Phys., 23, 458 (1955).
2. A. Ben-Naim, “Statistical Thermodynamics for Chemists and Biochemists”, Ch. 6, Plenum Press, New York (1992).
3. A. Ben-Naim, “Molecular Theory of Solutions”, Oxford University Press (December 2006).
4. J.P. O’Connell, Mol. Phys., 20, 27 (1971).
5. “Supercritical Fluids: Fundamentals for Applications”, ed. E. Kiran and J.M.H. Levelt Sengers, Kluwer Academic, Dordrecht (1994). See papers by O’Connell and Debenedetti.
6. E. Matteoli and G.A. Mansoori, eds., “Fluctuation Theory of Mixtures”, Taylor and
Francis, New York (1990). Covers both theory and applications to a variety of liquids.
7. C.G. Gray, K.E. Gubbins and C.G. Joslin, “Theory of Molecular Fluids. 2. Applications”, Chapter 7, Oxford University Press (2011).
4. Calculating Chemical Potentials (Free Energy) in Molecular Simulations
1. M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids, Ch. 7, Clarendon Press, Oxford (1987).
2. D. Frenkel and B. Smit, Understanding Molecular Simulation, 2nd edition, Academic Press, San Diego (2002).
3. K.E. Gubbins, Molec. Simuln., 2, 223 (1989); in Models for Thermodynamic and Phase Equilibria Calculations, ed. S.I. Sandler, Marcel Dekker, New York (1993); and references therein (reviews).
4. J.J. de Pablo, M. Laso and S.W. Suter, J. Chem Phys., 96, 6157 (1992).
5. D. Frenkel, G.C.A.M. Mooij and B. Smit, J. Condes. Matter, 3, 3053 (1992).
6. S.K. Kumar. I. Szleifer and A.Z. Panagiotopoulos, Phys. Rev. Lett., 66, 2935 (1991); Phys. Rev. Lett., 68, 3658 (1992).
7. D. Frenkel, in Computer Simulation in Chemical Physics, eds. M.P. Allen and D.J. Tildesley, NATO ASI Series, Kluwer Academic, Dordrecht (1993).
8. “Observation, Prediction and Simulation of Phase Transitions in Complex Fluids”, Ed. M. Baus, L.F. Rull and J.-P. Ryckaert, Kluwer Academic, Dordrecht (1995). Paper by Frenkel.
9. K.E. Gubbins, “Molecular Simulation: Some Recent Applications to Phase and Chemical Equilibria”, FOMMS 2000, First International Conference on Foundations of Molecular Modeling and Simulation, Proceedings (2000).
5. The Gas-Liquid Interface
1. J.S. Rowlinson and B. Widom, Molecular Theory of Capillarity, Clarendon Press, Oxford (1982).
2. K.E. Gubbins in Fluid Interfacial Phenomena, ed. C.A. Croxton, Wiley, Chichester (1986) (review).
6. Nonequilibrium Molecular Dynamics
1. M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids, Ch. 8, Clarendon Press, Oxford (1987).
2. D.J. Evans and G.P. Morriss, Statistical Mechanics of Nonequilibrium Liquids, Academic Press, London (1990).
3. P.T. Cummings in “Supercritical Fluids. Fundamentals for Applications”, ed. by E.
Kiran and J.M.H. Levelt Sengers, NATO ASI Series, Kluwer Academic Publishers, pp. 387-409 (1994) and references therein.
7. Wetting Transitions
1. D.E. Sullivan and M.M. Telo da Gama, in Fluid Interfacial Phenomena, ed. C.A.
Croxton, Wiley, Chichester (1986). (review).
2. C. Franck in “Fundamentals of Inhomogeneous Fluids”, ed. D. Henderson, Marcel Dekker, New York (1992).
8. Proteins and Nucleic Acids
1. J.A. McCammon and S.C. Harvey, “Dynamics of Proteins and Nucleic Acids”, Cambridge University Press, Cambridge (1987).
2. J. Goodfellow, Chemistry in Britain, p. 1066 (1990).
3. J. Goodfellow, Molec. Simuln., 5, 277 (1990).
4. E.M. O'Toole and A.Z. Panagiotopoulos, J. Chem. Phys., 97, 8644 (1992).
5. A. Ikegami, Adv. Chem. Phys., 46, 363 (1981).
6. A.A. Rashin, Biopolymers, 23, 1605, (1984).
7. D.L. Oxender and C.F. Fox, “Protein Engineering”, papers 3, 11, and 16 (Alan Liss publishers, 1987).
8. L.R. Pratt and D. Chandler, J. Chem. Phys., 67, 3683 (1977).
9. C.R. Cantor and P.R. Schimmel, “Biophysical Chemistry”, Part I, Chap. 5 (Freeman, 1980).
10. K.A. Dill and J.L. MacCullum, “The Protein-Folding Problem, 50 Years On”, Science, 338, 1042 (2012).
9. Computer Simulation of Solids
1. C.R.A. Catlow and W.C. Mackrodt (eds.), “Computer Simulation of Solids”, SpringerVerlag, New York (1982).
2. N.L. Allan, C.R.A. Catlow and E.A. Colburn, Chemistry in Britain, p. 1079 (1990).
3. R.M. Lynden-Bell, J.S. van Duijneveldt and D. Frenkel, Mol. Phys., 80, 801 (1993).
4. “Observation, Prediction and Simulation of Phase Transitions in Complex Fluids”, Ed.
M. Baus, L.F. Rull and J.-P. Ryckaert, Kluwer Academic, Dordrecht (1995). Paper by R.
Lovett.
5. D. Frenkel and A.J.C. Ladd, J. Chem. Phys., 81, 3188 (1984).
6. D. Frenkel and B. Smit, “Understanding Molecular Simulation”, 2nd edn., Ch. 10, Academic Press, San Diego (2002).
7. R. Radhakrishnan and K.E. Gubbins, “Free Energy Studies of Freezing in Slit Pores; An Order Parameter Approach using Monte Carlo Simulation”, Molecular Physics, 96, 1249 (1999).
10. Liquid Crystals
1. D. Frenkel, Mol. Cryst., 5, 929 (1989).
2. B. Tjipto-margo and D.E. Sullivan, J. Phys. Chem., 88, 6620 (1988).
3. G.R. Luckhurst and G.W. Gray, The Molecular Physics of Liquid Crystals, Academic Press, London (1979).
4. D. Frenkel, Mol. Phys., 60, 1 (1987).
5. M.P. Allen, Molec. Simuln., 4, 61 (1989).
6. E. de Miguel, L.F. Rull, M.K. Chalam and K.E. Gubbins, Mol. Phys., 71, 1223 (1990).
7. A.M. Somoza and P. Tarazona, Mol. Phys., 75, 17 (1992).
8. M.P. Allen and A.J. Masters, Mol. Phys., 79, 277 (1993).
9. “Observation, Prediction and Simulation of Phase Transitions in Complex Fluids”, Ed. M. Baus, L.F. Rull and J.-P. Ryckaert, Kluwer Academic, Dordrecht (1995).
10. J.F. Marko in Fundamentals of Inhomogeneous Fluids, ed. D. Henderson, Marcel Dekker, New York (1992).
11. Reverse Monte Carlo Simulations
1. R.L. McGreery and L. Pusztai, Molec. Simuln., 1, 359 (1988).
2. L. Pusztai and G. Toth, J. Chem. Phys., 94, 3042 (1990).
3. R. Evans, Molec. Simuln., 4, 409 (1991).
4. K. T. Thomson and K.E. Gubbins, “Modeling Structural Morphology of Porous Carbons by Reverse Monte Carlo”, Langmuir, 16, 5761-5774 (2000).
5. C.G. Gray and K.E. Gubbins, Theory of Molecular Fluids, Clarendon Press, Oxford, 1984, p. 178.
6. V.A. Bakaev, J. Chem. Phys., 102, 1398 (1995).
7. J.K. Walters, J.S. Rigden, R.J. Newport, Physica Scripta, T57, 137 (1995)
8. B. O’Malley, I. Snook, D. McCulloh, Phys. Rev B, 57, 14148 (1998).
9. V. Rosato, J.C. Lascovich, A. Santoni, L. Colombo, Int. J. of Modern Physics C, 9, 917 (1998)
10. J. Pikinic, C. Clinard, N. Cohaut, K.E. Gubbins, J.M. Guet, R.J-M Pellenq, I. Rannou, J.N. Rouzaud, Stud, Surf Sci. Catal., 144, 19 (2002)
11. J. Pikinic, C. Clinard, N. Cohaut, K.E. Gubbins, J.M. Guet, R.J-M Pellenq, I. Rannou, J.N. Rouzaud, Langmuir, 19, 8565 (2003)
12. G. Opletal, T. Petersen, B. O’Malley, I. Snook, D.G. McCulloch, N.A. Marks, I. Yarovsky, Mol. Sim., 28, 927 (2002)
13. S.K. Jain, J. Pikunic, R. Pellenq, and K.E. Gubbins, Adsorption, 11 355 (2005).
12. Clathrate Hydrates
1. E.D. Sloan and C.A. Koh, “Clathrate Hydrates of Natural Gases”, 3rd edition, CRC Press, Boca Raton (2008).
2. P.M. Rodger, Chemistry in Britain, p. 1090 (1990).
3. P.M. Rodger, Molec. Simuln., 5, 315 (1990); J. Phys. Chem., 94, 6080 (1990).
4. C.A. Koh, Chem. Soc. Reviews, 31, 157 (2002).
13. Fluids in Pores (see also # 29)
1. R. Evans, J. Phys. Cond. Matter (Liquids), 1991.
2. P.C. Ball and R. Evans, Langmuir, 5, 714 (1989).
3. I. Bitsanis and G. Hadziioannou, J. Chem. Phys., 92, 3827 (1990).
4. Z. Tan and K.E. Gubbins, J. Phys. Chem., 94, 6061 (1990).
5. P. Balbuena and K.E. Gubbins, Langmuir (1993).
6. S. Jiang, C.L. Rhykerd and K.E. Gubbins, Mol. Phys., 79, 373 (1993).
7. Physical Adsorption: Experiment, Theory and Applications, ed. J. Fraissard and C.W. Conner, NATO ASI Series, Kluwer Academic Pub., Dordrecht (1997).
8. R.F. Cracknell, K.E. Gubbins, M. Maddox and D. Nicholson, Acct. Chem. Research, 28, 281 (1995).
9. C.M. Lastoskie and K.E. Gubbins, in “Molecular Modeling and Theory in Chemical Engineering”, ed. A. Chakraborty, Advances Chem. Engng., 23, 203, Academic Press, San Diego (2001).
10. Keith E. Gubbins, Ying-Chun Liu, Joshua D. Moore, and Jeremy C. Palmer, “The Role of Molecular Modeling in Confined Systems: Impact and Prospects”, Physical Chemistry Chemical Physics, 13, 58-85 (2011).
14. Surfactants, Micelles (see also # 28)
1. K.A. Dawson and Z. Kurtovic, J. Chem. Phys., 92, 5473 (1990).
2. S. Karaborni and J.P. O'Connell, Lagmuir, 1989 or 1990.
3. B. Smit et al., Nature, 348, 624 (1991).
4. Computer Simulation in Chemical Physics, eds. M.P. Allen and D.J. Tildesley, Kluwer Academic, Dordrecht (1993). See Ch. 10 and 12 by K.A. Dawson and B. Smit.
5. “Observation, Prediction and Simulation of Phase Transitions in Complex Fluids”, Ed. M. Baus, L.F. Rull and J.-P. Ryckaert, Kluwer Academic, Dordrecht (1995).
6. S.K. Kumar, M.A. Floriano and A.Z. Panagiotopoulos, in “Molecular Modeling and Theory in Chemical Engineering”, ed. A. Chakraborty, Advances Chem. Engng., 23, 203, Academic Press, San Diego (2001).
15. Polydisperse Mixtures
1. D.A. Kofke and E.D. Glandt, J. Chem. Phys., 92, 658 (1990).
2. (see ref 2 of this paper for other references)
16. Perturbation Theory
1. M. Bohn, R. Lustig, J. Fisher and F. Kohler, Mol. Phys., 64, 595 (1988).
2. T. Boublik, Mol. Phys., 69, 497 (1990).
3. K. Watanabe, A.R. Allnatt and W.J. Meath, Mol. Phys., 61, 325 (1987).
4. C. Vega abd D. Frenkel, Mol. Phys., 67, 633 (1989).
5. C.G. Gray and K.E. Gubbins, Theory of Molecular Fluids, Ch. 4, Clarendon Press, Oxford (1984).
6. C.G. Gray, K.E. Gubbins and C.G. Joslin, “Theory of Molecular Fluids. 2. Applications”, Chapters 6, 7, Oxford University Press (2011).
17. Associating Fluids
1. G. Jackson, W.G. Chapman and K.E. Gubbins, Mol. Phys., 65, 1 (1988); ibid., 65, 1057 (1988).
2. W.G. Chapman, K.E. Gubbins, G. Jackson and M. Radosz, IEC Res., 29, 1709 (1990).
3. S.H. Huang and M. Radosz, IEC Res., 29, 2284 (1990).
4. I. Nezbeda, J. Kolafa and Y.V. Kalyuzhnyi, Mol. Phys., 68, 143 (1989).
5. M. Ladanyi and M.S. Skaf, Ann. Rev. Phys. Chem., 44, 335 (1993).
6. R.P. Sear and G. Jackson, in “Observation, Prediction and Simulation of Phase Transitions in Complex Fluids”, Ed. M. Baus, L.F. Rull and J.-P. Ryckaert, Kluwer Academic, Dordrecht (1995).
7. Müller, E. and Gubbins, K.E., in “Equations of state for fluids and mixtures” (eds. J.V. Sengers, R.F. Kayser, C.J. Peters and H.J. White, Jr.), Elsevier, Amsterdam, pp. 435-478 (2000). [Review paper]
8. Müller, E.A. and Gubbins, K.E. Ind. Engng. Chem. Research, 40, 2193 (2001). [Review paper]
9. Paricaud, P., Galindo, A. and Jackson, G., Fluid Phase Eqba., 194-197, 87 (2002).
10. C.G. Gray, K.E. Gubbins and C.G. Joslin, “Theory of Molecular Fluids. 2. Applications”, Chapters 6, 7, Oxford University Press (2011).

18. Theory and Simulation of Polymers

1. K. Kremer, in Computer Simulation in Chemical Physics, eds. M.P. Allen and D.J. Tildesley, NATO ASI Series, Kluwer Academic, Dordrecht (1993).
2. “Observation, Prediction and Simulation of Phase Transitions in Complex Fluids”, Ed. M. Baus, L.F. Rull and J.-P. Ryckaert, Kluwer Academic, Dordrecht (1995).
3. K. Binder, ed., “Monte Carlo and Molecular Dynamics Simulation in Polymer Science”, Oxford University Press, New York (1995).
4. I.C. Sanchez and C.G. Panayiotou, in Models for Thermodynamic and Phase Equilibria Calculations, p. 187, ed. S.I. Sandler, Marcel Dekker, New York (1993).
5. Q. Yan and J.J. de Pablo, in “Molecular Modeling and Theory in Chemical
Engineering”, ed. A. Chakraborty, Advances Chem. Engng., 23, 203, Academic Press, San Diego (2001).

19. The Glass Transition

1. G.H. Fredrickson, Ann. Rev. Phys. Chem., 39, 149 (1988).
2. J.-L. Barrat and M.L. Klein, Ann. Rev. Phys. Chem., 42, 23 (1991).
3. P. Debenedetti, Metastable Liquids, Princeton Univ. Press, Princeton (1996).
4. P.G. Debenedetti, F.H. Stillinger, T.M. Truskett and C.P. Lewis, in “Molecular Modeling and Theory in Chemical Engineering”, ed. A. Chakraborty, Advances Chem. Engng., 23, 203, Academic Press, San Diego (2001).

20. Thermodynamic Stability Criteria

1. J.W. Gibbs, “On the Equilibrium of Heterogeneous substances”, (1876), reprinted in “The Scientific papers of J.W. Gibbs”, Vol. I, (Dover, 1961).
2. H.B. Callen, “Thermodynamics”, Chap. 8, (Wiley, 1960).
3. L. Tisza, Annals of Physics, 13, 1 (1961).
4. B.L. Beegle, M. Modell and R.C. Reid, AIChE J., 20, 1200 (1974).
5. R.A. Heidemann, AIChe J., 21, 824 (1975).
6. B.L. Beegle, M. Modell and R.C. Reid, AIChE J., 21, 826 (1975).
7. P.G. Debenedetti, J. Chem. Phys., 84, 1778 (1986).
8. P. Bebenedetti, Metastable Liquids, Princeton Univ. Press, Princeton (1996).

21. Continuous Thermodynamics
1. R. Aris and G.R. Gavalas, Philos. Trans. R. Soc., A260, 351 (1966).
2. J.G. Briano and E. Glandt, Fluid Phase Equil., 14, 91 (1983).
3. R.L. Cotterman, R. Bender, and J.M. Prausnitz, Ind. Eng. Chem. Proc. Des. Dev., 24, 194 (1985).
4. R.L. Cotterman, R. Bender, and J.M. Prausnitz, Ind. Eng. Chem. Proc. Des. Dev., 24, 434 (1985).
5. J.A. Gualtieri, J.M. Kincaid and G. Morrison, J. Chem. Phys., 77, 521 (1982).
6. J.J. Salacuse and G. Stell, J. Chem. Phys., 77, 3714 (1982).
7. D.A. Kofke and E.D. Glandt, Fluid Phase Equil., 29, 327 (1986).
22. History of Solution Theory
1. J.H. Hildebrand, Ann. Rev. Phys. Chem., 32, 1 (1981) and references therein.
2. J.H. Hidebrand, “Solubility,” 1st edition and subsequent ones, Chemical Catalog Co., New York (1924).
3. W. Ostwald, “Solutions,” Longmans, Green and Co., London (1981).
4. J.S. Rowlinson and F. Swinton, “Liquids and Liquid Mixtures,” 3rd edition, Butterworths, London (1982).
5. H.W. Bakhuis Roozeboom, “Die Heterogenen Gleichgewichte,” Braunschweig 19011913.
6. K.E. Gubbins, “ “The Theory of Non-Electrolyte Solutions: An Historical Review”, Molecular Physics, 111, 3666-3697 (2013).
7. Keith E. Gubbins, “Perturbation Theories of the Thermodynamics of Polar and Associating Liquids: A Historical Perspective”, Fluid Phase Equilibria, 416, 3-17 (2016).
23. Chemical Reaction Equilibria
1. W.R. Smith and R.W. Missen, Chemical Reaction Equilibrium Analysis, John Wiley, New York (1982).
2. R. Aris and R.H.S. Mah, Ind. Eng. Chem. Fundam., 2, 90 (1963).
3. W.R. Smith and R.W. Missen, Can. J. Chem. Eng., 46, 269, (1968).
4. F.J. Zeleznik and S. Gordon, Ind. Eng. Chem., 60, 27 (1968).
5. Y.H. Ma and C.W. Shipman, AIChE J., 18, 299 (1972).
6. P.H. Björnbom, Ind. Eng. Chem. Fundam., 14, 102 (1975).
7. R. Gautam and W.D. Seider, AIChE J., 25, 991-999 (1979).
8. W.R. Smith, Ind. Eng. Chem. Fundam., 19, 1 (1980).
24. Corresponding States Methods Based on Conformal Solutions
1. J.S. Rowlinson et al., Chem. Eng. Sci., 24, 1565; 24, 1575; 28, 521; 28, 529.
2. Storvick and Sandler (eds), “Phase equilibria and fluid properties for the chemical industries”, ACS Symp. Ser. 60, (1977), papers by Rowlinson, Hanley.
3. S. Murad and K.E. Gubbins, Chem Eng. Sci., 32, 499 (1977).
4. K.E. Gubbins, “The Theory of Non-Electrolyte Solutions: An Historical Review”, Molecular Physics, 111, 3666-3697 (2013).
25. Theory of the Properties of Water
1. F.H. Stillinger, Adv. Chem. Phys., 31, 1 (1975).
2. A. Ben-Naim and F.H. Stillinger, “Water and Aqueous Solutions,” ed. R.A. Horne, Wiley (1972).
3. R.O. Watts and I.J. McGee, “Liquid State Chemical Physics,” Wiley, Chap. 9.
4. F. Franks, “Water. A Comprehensive Treatise,” Volumes 1, 2, 6, Plenum Press (1972).
5. M. Shik, John and H. Eyring, Ann. Rev. Phys. Chem., 27, 45 (1976).
26. Legendre Transforms and their Applications
1. B.L. Beegle, M/ Modell, and R.C. Reid, AIChE J., 20, 1194, 1200 (1974).
2. R.C. Reid and B.L. Beegle, AIChE J., 23, 726 (1977).
3. L. Tisza, “Generalized Thermodynamics,” MIT Press, paper 2 (1966).
4. S.K. Kumar and R.C. Reid, AIChE J., 32, 1224 (1986).
5. H.B. Callen, “Thermodynamics,” Chap. 5, Wiley, (1960).
6. P.G. Debenedetti, J. Chem. Phys., 84, 2132 (1986).
7. R.K.P. Zia, E.R. Redish and S.R. McKay, “Making Sense of the Legendre Transform”, Amer. J. Phys., 77, 614 (2009).
27. Metastable Liquids
1. P. Debenedetti, Metastable Liquids, Princeton Univ. Press, Princeton (1996).
28. Lattice Monte Carlo Approaches to Surfactant and Micellar Solutions
1. R.G. Larson, “Monte Carlo Simulations of the Phase Behavior of Surfactant Solutions”, J. Phys. II France, 6, 1441-1463 (1996), and references therein.
2. H.P. Deutsch and K. Binder, J. Chem. Phys., 94, 2294 (1991).
3. A.D. Mackie, K. Onur and A.Z. Panagiotopoulos, J. Chem. Phys., 104, 3718 (1996).
4. A.D. Mackie, A.Z. Panagiotopoulos and I. Szleifer, Langmuir, 13, 5022 (1997).
5. M.A. Floriano, E. Caponetti and A.Z. Panagiotopoulos, Langmuir, 15, 3143 (1999).
6. A.Z. Panagiotopoulos, J. Chem. Phys., 112, 7132 (2000).
7. S.Salaniwal, S.T. Cui, P.T. Cummings and H.D. Cochran, Langmuir, 15, 5188 (1999).
8. S.K. Kumar, M.A. Floriano and A.Z. Panagiotopoulos, in “Molecular Modeling and Theory in Chemical Engineering”, ed. A. Chakraborty, Advances Chem. Engng., 23, 203, Academic Press, San Diego (2001).
9. N. Chennamsetty, H. Bock, L.F. Scanu, F.R. Siperstein, and K.E. Gubbins, J. Chem. Phys., 122 94710 (2005).
29. Phase Transitions in Porous Media
1. L.D. Gelb, K.E. Gubbins, R. Radhakrishnan and M. Sliwinska-Bartkowiak, “Phase Separation in Confined Systems”, Reports on Progress in Physics, 62, 1-87 (1999) and references therein. [Review paper]
2. C. Alba-Simionesco, B. Coasne, G. Dosseh, G. Dudziak, K.E. Gubbins, R.
Radhakrishnan and M. Śliwinska-Bartkowiak, “Effects of Confinement on Freezing and
Melting”, Journal of Physics: Condensed Matter, 18, R15-R68 (2006). [Review paper]
3. R. Radhakrishnan, K.E. Gubbins and M. Sliwinska-Bartkowiak, “Effect of the FluidWall Interaction on Freezing of Confined Fluids: Towards the Development of a Global Phase Diagram”, Journal of Chemical Physics, 112, 11048-11057 (2000).
4. F. R. Hung, B. Coasne, K. E. Gubbins, E. E. Santiso, F. R. Siperstein and M. SliwinskaBartkowiak, “Molecular modeling of freezing of simple fluids confined within carbon nanotubes”, J. Chem. Phys. 122, 144706 (2005)
5. F. R. Hung, K. E. Gubbins, K. Szostak, F. Béguin, G. Dudziak and M. SliwinskaBartkowiak, “Freezing/melting of Lennard-Jones fluids in carbon nanotubes”, Appl. Phys. Lett. 86, 103110 (2005)
6. B. Coasne, J. Czwartos, K. E. Gubbins, F. R. Hung and M. Sliwinska-Bartkowiak,
“Freezing of mixtures confined in a slit nanopore”, Adsorption 11, 301 (2005)
7. M. Sliwinska-Bartkowiak, F. R. Hung, E. E. Santiso, B. Coasne, F. R. Siperstein and K.
E. Gubbins, “Effect of confinement on freezing of CCl4 in cylindrical pores”, Adsorption 11, 391 (2005)
8. B. Coasne, K. E. Gubbins, F. R. Hung and M. Sliwinska-Bartkowiak, “Freezing and melting of binary mixtures confined in a nanopore”, Mol. Phys. 102, 2149 (2004)
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30. Molecular Modeling of Chemical Reactivity

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35. Ionic Liquids
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