Preprints of all “accepted for publication” or “in press” manuscripts are available upon request to  chialvoaa@ornl.gov

•  (102) A. A. Chialvo, S. Chialvo, J.M. Simonson, and Yu. V. Kalyuzhnyi “Solvation Phenomena in Dilute Multicomponent Solutions  I. Formal Results and Molecular Outlook” Journal of Chemical Physics (Submitted for publication, March 2008)

• (101) A. A. Chialvo, S. Chialvo, and J.M. Simonson “On the Molecular Modeling of Dilute Ternary Systems in Compressible Media. Formal results and thermodynamic pitfalls” Chapter in Green Chemistry and Engineering with Gas Expanded Liquids and Near-critical Media. ACS Symposium Series (Invited submission. January 2008)

• (100) A. A. Chialvo and J.M. Simonson “H3O+Cl- Pair Association in Steam and Highly Compressible Aqueous Environments”   Invited submission for K. E. Gubbins' Festschrift, Journal of Physical Chemistry C  111 (43):  15569-15574  (2007)

• (99) A. Baranyai, A. Bartok, and A. A. Chialvo “On the Performance of Simple Planar Models of Water in the Vapor and the Ices Phases”  Proceedings of the 11th International Conference on the Physics and Chemistry of Ice (PCI-2006). Frank Wilhelms and Werner F. Kuhs, Eds. 109-115 (2007).

• (98) A. Baranyai, A. Bartok, and A. A. Chialvo “Testing the Adequacy of Simple Water Models at the Opposite Ends of the Phase Diagram” Journal of Molecular Liquids 134 (1-3): 94-98 May 15 2007.

• (97) A. A. Chialvo and J.M. Simonson “Ion Pairing and Counterion Condensation in Aqueous Electrolyte and Poly-electrolyte Solutions: Insights from Molecular Simulation”  Journal of Molecular Liquids  134 (1-3): 15-22 May 15 2007.

• (96) V. B. Polyakov, J. Horita J, D. R. Cole, and A. A. Chialvo “Novel corresponding-states principle approach for the equation of state of isotopologues: (H2O)-O-18 as an example”  Journal of Physical Chemistry B 111 (2): 3933-401 JAN 18 2007.

• (95) A. A. Chialvo and J. Horita “Liquid-Vapor Isotopic Fractionation Factors of Diatomic Fluids.  A Direct Comparison Between Molecular Simulation and Experiment”  Journal of Chemical Physics 125 (3): Art. No. 034510 JUL 21 2006.

• (94) A. Striolo, A. A. Chialvo, P. T. Cummings, and K. E. Gubbins, “Simulated water adsorption in chemically heterogeneous carbon nanotubes” Journal of Chemical Physics, 124 (7): Art. No. 074710, (2006)

• (93) A. A. Chialvo,  A. Bartok, and A. Baranyai “On the Re-engineered TIP4P Water Models for the Prediction of Vapor-Liquid Equilibrium” (Invited submission for Prof. Gabor Pálinkás' festschrifts)  Journal of Molecular Liquids  129 (1-2): 120-124 OCT 15 2006.

• (92) A. A. Chialvo and J.M. Simonson “Detection of Ion Pair Formation in Structural Data from Neutron Scattering Diffraction with Isotopic Substitution. Predicted Results Via Molecular Simulation”  Journal of Chemical Physics  124 (15): Art. No. 154509, (2006)

• (91) A. Baranyai, A. Bartok, and A. A. Chialvo “Limitations of the Rigid Planar Non–polarizable Models of Water " Journal of Chemical Physics  124 (7): Art. No. 74507, (2006)

• (90) A. A. Chialvo and J. Horita “Vapor-Liquid Equilibria and Thermophysical Behavior of the SPC-HW Model for Heavy Water”  Molecular Simulation 31, 1035-1042 (2005)

• (89) A. A. Chialvo and J. M. Simonson “Solvation Behavior of Short-Chain Polystyrene Sulfonate in Aqueous Electrolyte Solutions:  A Molecular Dynamics Study”  Journal of Physical Chemistry B 109, 23031-23042 (2005)

• (88) Striolo, A., K. E. Gubbins, A. A. Chialvo, and P. T. Cummings, “Water in carbon nanotubes: Adsorption isotherms and thermodynamic properties from molecular simulation,” Journal of Chemical Physics, 122 (23): Art. No. 234712, (2005)

• (87) Striolo, A., A. A. Chialvo, P. T. Cummings, and K. E. Gubbins, “Water Adsorption in Carbon-slit Nanopores,” Langmuir, 19 (20): 8583-8591, (2003)

• (86) A. Baranyai, A., Bartok, and A. A. Chialvo "Computer Simulation of the 13 Crystalline Phases of Ice” Journal of Chemical Physics  123, Art. No. 054502 Aug. 1 2005

• (85) Striolo, A., P. K. Naicker, A. A. Chialvo, P. T. Cummings, and K. E. Gubbins, “Simulated Water Adsorption Isotherms in Hydrophilic and Hydrophobic Cylindrical Nanopores,” Adsorption, 11: 397-401, (2005)

• (84) Striolo, A., K. E. Gubbins, A. A. Chialvo, and P. T. Cummings, “The Effect of Pore Connectivity on Water Adsorption Isotherms in Non Activated Graphitic Nanopores,” Adsorption, 11: 337-341, (2005)

• (83) P. Paricaut, M. Predota, A. A. Chialvo and P.T. Cummings “From Dimer to Condensed Phases at Extreme Conditions: Accurate Predictionsof the Properties of  Water by a Gaussian Charge Polarizable Model”  Journal of Chemical Physics 122 Art. No. 244511 Jun. 22 2005

• (82) A.A. Chialvo, M. Kettler, and I. Nezbeda, “Effect of the Range of Interactions on the Properties of Fluids. Structure and Phase Behavior of Acetonitrile, Hydrogen Fluoride, and Formic Acid”  Journal of Physical Chemistry B  109, 9736-9750 (2005)

• (81) Striolo, A., K. E. Gubbins, M. S. Gruszkiewicz, D. R. Cole, J. M. Simonson, A. A. Chialvo, P. T. Cummings, T. D. Burchell and K. L. More, “Effect of Temperature on Water Adsorption in Porous Carbon,” Langmuir, 21 (21): 9457-9467 (2005)

• (80) A. A. Chialvo and J.M. Simonson “The effect of Salt Concentration on the Structure of Water in CaCl₂ Aqueous Solutions” Journal of Molecular Liquids (Invited submission for Prof. Holovko's festschrifts), 112 (1,2), 99-105 (2004)
  

• (79) Striolo, A., K. E. Gubbins, A. A. Chialvo, and P. T. Cummings (2004), “Simulated water adsorption isotherms in carbon nanopores,” Molecular Physics, 102 (3): 243-251, (2004)

• (78) A. A. Chialvo and J.M. Simonson "The Structure of CaCl₂ Aqueous Solutions over a Wide Range of Concentration. Interpretation of Diffraction Experiments Via Molecular Simulation"   Journal of Chemical Physics  119, 8052-8061 (2003)

• (77) A. A. Chialvo and J. Horita "Isotope Effects on Phase Equilibria of Atomic Fluids and Their Mixtures.  A Direct Comparison between Molecular Simulation and Experiment"  Journal of Chemical Physics 119, 4458-4467 (2003)

• (76) A. A. Chialvo and J.M. Simonson "Aqueous Na⁺Cl^- Pair Association from Liquid-like to Steam-like Densities along Near-critical Isotherms"  Journal of Chemical Physics  118, 7921-7929 (2003)

• (75) Csaba Petlz, Andras Baranyai, A.A. Chialvo, and P. T. Cummings   "Microstructure of Water at the Level of Three-particle Correlation Functions as Predicted by Classical Intermolecular Models"   Molecular Simulation 29, 13-21 (2003)

• (74) A.A. Chialvo, P. T. Cummings, and J.M. Simonson, "H₃O⁺/Cl^- Ion Pairing in Hydrothermal Solutions by Simulation and Electrical Conductance.  A Review"  Invited submission to the Journal of Molecular Liquids 103-104C, 235-248 (2003)

• (73) Eric M. Yezdimer,  P. T. Cummings, and A.A. Chialvo "Extraction of Methane from its Gas Clathrate by Carbon Dioxide Sequestration.  Determination of the Gibbs Free Energy of Gas Replacement by Molecular Simulation" Journal of Physical Chemistry A 106, 7982-7987 (2002)

• (72) M. Kettler, I. Nezbeda, A.A. Chialvo, and P. T. Cummings, "Effect of the Range of Interactions on the Properties of Fluids. Phase Equilibria in Pure Carbon Dioxide, Acetone, Methanol, and Water"  Journal of Physical Chemistry B 106, 7537-7546 (2002)

• (71) M. Predota, P. T. Cummings, and A.A. Chialvo "Pair Approximation for Polarizable Interaction and Adiabatic Nuclear and Electronic Sampling Method for Fluids with Dipole Polarizability"  Molecular Physics 100, 2703-2717 (2002)

• (70) A.A. Chialvo and J. M. Simonson,"The Structure of Concentrated NiCl₂ Aqueous Solutions.  What is Molecular Simulation Telling about the Neutron Scattering Methodologies?"  Invited submission for the special issue of Molecular Physics 100, 2307-2315 (2002)

• (69) A.A. Chialvo,  P.C. Ho, D.A. Palmer, M.S. Gruszkiewicz, P. T. Cummings, and J.M. Simonson,"H₃O⁺/Cl^-  Association in High-Temperature Aqueous Solutions over a Wide Range of State Conditions.  A Direct Comparison between Simulation and Electrical Conductance Experiment" Journal of  Physical Chemistry B 106, 2041-2046 (2002)

• (68) A.A. Chialvo,  M. Houssa and, P. T. Cummings,"Molecular Dynamics Study of the Structure and Thermophysical Properties of Model sI Clathrate Hydrates" Journal of  Physical Chemistry B 106, 442-451 (2002)

• (67) Eric M. Yezdimer, A.A. Chialvo, and P. T. Cummings  "Examination of Chain Length Effects on the Solubility of Alkanes in Near Critical and Supercritical Aqueous Solutions" Journal of Physical Chemistry B, 105, 841-847 (2001)

• (66) Milan Predota, P. T. Cummings, and A.A. Chialvo,"Pair Approximation for Polarization Interaction. Efficient Method for Monte Carlo Simulations of Polarizable Fluids" Molecular Physics  99, 349-354 (2001).

• (65) A.A. Chialvo,  P.G. Kusalik, P. T. Cummings, and J.M. Simonson,"On the Determination of Orientational Configurational Temperature from Computer Simulation" Journal of Chemical Physics  114, 6514-6517 (2001)

• (64) A.A. Chialvo,  P.G. Kusalik, P. T. Cummings, and J.M. Simonson,"Solvation in High-Temperature Electrolyte Solutions. III. Integral Equation Calculations and Interpretation of Experimental Data" Journal of Chemical Physics 114, 3575-3585 (2001)

• (63) A.A. Chialvo, P.G. Kusalik, P. T. Cummings, and J.M. Simonson.  "Positional and Orientational Configurational Temperatures from Computer Simulation"  Proceedings of Foundations of Molecular Modeling and Simulation (FOMMS 2000). AICHE Sympsium Series, Vol 97 (2001)

• (62) A.A. Chialvo, P. T. Cummings, and J.M. Simonson "H₃O⁺/Cl^- Ion Pair Formation in High-Temperature Aqueous Solutions"  Journal of Chemical Physics 113, 8093-8100 (2000).

• (61) A. A. Chialvo, Eric Yezdimer, Thomas Driesner, P. T. Cummings, and J.M. Simonson "The Structure of Water From 25C to 457 C.  Comparison Between Neutron Scattering and Molecular Simulation" Chemical Physics 258, 109-120 (2000)

• (60) A.A. Chialvo, P. T. Cummings, J.M. Simonson, and R.E. Mesmer,"Ion Association in High-Temperature Aqueous HCl Solutions. A Molecular Study" in Steam, Water, and Hydrothermal Systems: Physics and Chemistry Meeting the Needs of Industry.  P. Tremaine, P.G. Hill, D.E. Irish, and P.V. Balakrishnan, Eds.  NRC Research Press.  409-417 (2000)

• (59) A.A. Chialvo, P. T. Cummings, P.G. Kusalik, J.M. Simonson, and R.E. Mesmer,"High-Temperature Solvation in Aqueous Electrolyte Solutions: Formal, Integral Equation, and Experimental Results" in Steam, Water, and Hydrothermal Systems: Physics and Chemistry Meeting the Needs of Industry.  P. Tremaine, P.G. Hill, D.E. Irish, and P.V. Balakrishnan, Eds.  NRC Research Press. 517-524 (2000)

• (58) A.A. Chialvo, P.G. Kusalik, P. T. Cummings, J.M. Simonson, and R.E. Mesmer,"Molecular Approach to High-Temperature Solvation. Formal, Integral Equation, and Experimental Results" J. Phys. Cond. Matter 12, 3585-3593 (2000)

• (57) A.A. Chialvo, P.G. Kusalik, Yu. V. Kalyuzhnyi, and P. T. Cummings, "Applications of Integral Equations Calculations to High-Temperature Solvation Phenomena" J. Statistical Physics 100,167-199 (2000)

• (56)  A.A. Chialvo, P. T. Cummings, J.M. Simonson, and R.E. Mesmer, "Solvation in High-Temperature Aqueous Electrolyte Solutions" J. Molec. Liquids 87, 233-242 (2000)

• (55) A.A. Chialvo and P. T. Cummings, "M olecular Simulation and Modeling of Supercritical Water and Aqueous Solutions, NATO ASI: E 366. Supercritical Fluids. Fundamentals for Applications, E. Kiran, P.G. Debenedetti, and C.J. Peters, Eds. Kluwer Academic Publishers.  345-394 (2000)

• (54) A.A. Chialvo and P. T. Cummings, "Molecular-based Modeling of Water and Aqueous Solutions at Supercritical Conditions", Advances in Chemical Physics 109, 115-205 (1999)

• (53) A.A. Chialvo, P. T. Cummings, J.M. Simonson, and R.E. Mesmer, "Solvation in High-Temperature Electrolyte Solutions. I. Hydration Shell Behavior from Molecular Simulation", Journal of Chemical Physics 110, 1064-1074 (1999)

• (52) A.A. Chialvo, P. T. Cummings, J.M. Simonson, and R.E. Mesmer, "Solvation in High-Temperature Electrolyte Solutions. II. Some Formal Results", Journal of Chemical Physics 110, 1075-1086 (1999)

• (51) A.A. Chialvo, Yu. V. Kalyuzhnyi, and P. T. Cummings, "Solvation Effects on the Kinetic Rate Constant of Reactions in Supercritical Solvents", AICHE J. 44, 667-680, (1998).

• (50) A.A. Chialvo, P. T. Cummings,"Simple Transferable Intermolecular Potential for the Molecular Simulation of Water over Wide Ranges of State Conditions ", Fluid Phase Equilibria  150/151, 107-115 (1998)

• (49) A.A. Chialvo, P. T. Cummings, J.M. Simonson, and R.E. Mesmer,"Thermodynamics and Kinetics of Ion Speciation in Supercritical Aqueous Solutions: A Molecular-Based Study", Fluid Phase Equilibria 150/151, 73-81 (1998)

• (48) A.A. Chialvo, P. T. Cummings, J.M. Simonson, R.E. Mesmer, and H.D. Cochran,"The Interplay Between Molecular Simulation and Neutron Scattering in Developing New Insights into the Structure of Water", Industrial & Engineering Chemistry Research 37, 3021 (1998)

• (47) A.A. Chialvo, P. T. Cummings,"Molecular Simulation of Supercritical Water and Aqueous Solutions ", Encyclopedia of Computational Chemistry, Scheyer, P. von Ragué, Eds. Vol. 4, 2839-2859. Wiley & Sons (1998)

• (46) A.A. Chialvo, P. T. Cummings, J.M. Simonson, and R.E. Mesmer,"Molecular Simulation Study of Speciation in Supercritical Aqueous Na+/Cl- Solutions ", J. Molec. Liquids. 73/74, 361 (1997).

• (45) P. T. Cummings  and A.A. Chialvo,"Molecular Simulation of Supercritical Water and Aqueous Solutions ", J. Phys.: Condens. Matter 8, 9281 (1996).

• (44) A.A. Chialvo, P. T. Cummings, J.M. Simonson, and R.E. Mesmer,"Temperature and Density Effects On The High Temperature Ionic Speciation in Dilute Na+/Cl- Aqueous Solutions ",  Journal of Chemical Physics 105, 9248 (1996).

• (43) A.A. Chialvo, P. T. Cummings,"Engineering a Simple Polarizable Model for the Molecular Simulation of Water Applicable over Wide Ranges of State Conditions ",  Journal of Chemical Physics 105, 8274 (1996).

• (42) A.A. Chialvo ,"On the Realism of the Re-engineered SPC Water Model", Journal of Chemical Physics 104, 5240 (1996)

• (41) A.A. Chialvo and P. T. Cummings,"Microstructure of Ambient and Supercritical Water. A Direct Comparison Between Simulation and Experiments",  Journal of Physical Chemistry 100, 1309 (1996)

• (40) A.A. Chialvo, P. T. Cummings, H. D. Cochran , J.M. Simonson, and R.E. Mesmer, "Na+/Cl- Ion Pair Association in Supercritical Water",  Journal of Chemical Physics 103, 9379 (1995)

• (39) A.A. Chialvo, Yu. V. Kalyuzhnyi, and P. T. Cummings, "Solvation Thermodynamics of Gas Solubility at Sub and Near Critical Conditions", AICHE J., 42, 571 (1996)

• (38) A.A. Chialvo, P. T. Cummings, and H. D. Cochran, "Solvation Structure, Hydrogen Bonding, and Ion-Pairing in Dilute Supercritical Aqueous NaCl Mixtures", International Journal of Thermophysics 17, 147 (1996)

• (37) A.A. Chialvo, P. T. Cummings, H. D. Cochran , J.M. Simonson, and R.E. Mesmer, "Solvation, Hydrogen Bonding, and Ion Pairing in Supercritical Aqueous Solutions. Simulation and Experiments", Innovations in Supercritical Fluid Science and Technology, K. Hutchenson and N. Foster eds., American Chemical Society. Vol. 608, Ch. 4 (1995)

• (36) A.A. Chialvo, Yu. V. Kalyuzhnyi, and P. T. Cummings, "Molecular-Based Approach to Gas Solubility at Near Critical Conditions", Innovations in Supercritical Fluid Science and Technology, K. Hutchenson and N. Foster eds., American Chemical Society. Vol. 608, Ch. 2 (1995)

• (35) A.A. Chialvo and P. T. Cummings, " Comment on 'Near Critical Phase Behavior of Dilute Mixtures'", Molecular Physics 84, 41 (1995)

• (34) A.A. Chialvo, P. T. Cummings, and H. D. Cochran,"Molecular Simulation of Supercritical Aqueous Solution", In: Properties of Water and Steam: Physical Chemistry of Aqueous Systems: Meeting the Needs of Industry , 253. Ed. by White, Sengers, Neumann, and Bellows. Begell House, Inc. (1995)