Maginn Group Publications

Refereed publications from our group - last updated January 20, 2010.

90. Craig M. Tenney and Edward J. Maginn, “Limitations and recommendations for the calculation of shear viscosity using reverse nonequilibrium molecular dynamics”, Journal of Chemical Physics, 2010, 132, 014103.

89. Mara Freire Martins, Catarina Neves, Artur Silva, Luis Santos, Isabel Marrucho, Luis Paulo Rebelo, Jindal Shah, Edward J. Maginn and Joao Coutinho, “1H NMR and Molecular Dynamics evidence for an Unexpected Interaction on the Orogin of Salting-in/out Phenomena”, J. Phys. Chem. B, in press, 2010.

88. 88.Gabriele Raabe and Edward J. Maginn, “Molecular Modeling of the Vapor-Liquid Equilibrium Properties of the Alternative Refrigerant 2,3,3,3-Tetrafluoro-1-propene (HFO-1234yf)”, Journal of Physical Chemistry Letters, 2010, 1, 93-96.
    

87. Edward J. Maginn, “Molecular Simulation of Ionic Liquids: Current Status and Future Opportunities”, Invited review, Journal of Physics: Condensed Matter, 2009, 21, 373101.

86. 1.Matthias Buggert, Cesar Cadena, Liudmila Mokrushina, Irina Smirnova, Edward J. Maginn, and Wolfgang Arlt, “COSMO-RS Calculations of Partition Coefficients: Different Tools for Conformational Search”, Chemical Engineering Technology, 2009, 32, 977-986.

89. 89.Edward J. Maginn “From Discovery to Data: What Must Happen for Molecular Simulation to Become a Mainstream Chemical Engineering Tool”, invited ‘Perspectives” article, AIChE Journal, 2009, 55, 1304-1310
    
    

84. 84.Edward J. Maginn, “Transforming Molecular Simulation into a Mainstream Chemical Engineering Tool”, Chemical Engineering Progress, 2009, 105, 9.
    
    

83. Xiaochun Zhang, Feng Huo, Zhiping Liu, Wenchuan Wang, Edward Maginn and Wei Shi, “Absorption of CO2 in the Ionic Liquid 1-n-hexyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate ([hmim][FEP]): A Molecular View by Computer Simulations”, Journal of Physical Chemisty B, 2009, 113, 7591.

82. Jason Baxter, Zhixi Bian, Gang Chen, David Danielson, Mildred S. Dresselhaus, Andrei G. Fedorov, Timothy S. Fisher, Christopher W. Jones, Edward Maginn, Uwe Kortshagen, Arumugam Manthiram, Arthur Nozik, Debra Rolison, Timothy Sands, Li Shi, David Sholl, Yiying Wu, “Nanoscale Design to Enable the Revolution in Renewable Energy”, Energy and Environmental Science, in press.

81. Amrish Menjoge, JaNeille Dixon, Joan Brennecke, Edward Maginn and Sergey Vasenkov, “Influence of Water on Diffusion in Imidazolium-Based Ionic Liquids: A Pulsed Field Gradient NMR Study”, Journal of Physical Chemistry B, 2009, 113, 6353.

80. Christina Myers, Henry Pennline, David Luebke, Jeffery Ilconich, JaNeille Dixon, Edward J. Maginn and Joan F. Brennecke, “High Temperature Separation of Carbon Dioxide / Hydrogen Mixtures Using Facilitated Supported Liquid Membranes”, Journal of Membrane Science, 2008, 322, 28-31.

79. Keith Gutowski and Edward J. Maginn, “Amine-Functionalized Task-Specific Ionic Liquids: A Mechanistic Explanation for the Dramatic Increase in Viscosity Upon Complexation with CO2 from Molecular Simulation”, Journal of the American Chemical Society, 2008, 130,  14690-14704.

78. Manish S. Kelkar, Wei Shi and Edward J. Maginn, “Determining the Accuracy of Classical Force Fields for Ionic Liquids: Atomistic Simulation of the Thermodynamic and Transport Properties of 1-Ethyl-3-methylimidazolium Ethylsulfate (]emim][EtSO4]) and Its Mixtures with Water”, Industrial and Engineering Chemistry Research, 2008, 47, 9115-9126.

77. Wei Shi and Edward J. Maginn, “Improvement in Molecule Exchange Efficiency in Gibbs Ensemble Monte Carlo: Development and Implementation of the Continuous Fractional Component Move”, Journal of Computational Chemistry, 2008, 29, 2520-2530.

76. James Larentzos, Craig Powers and Edward J. Maginn, “Atomistic simulation of water adsorption and cation siting in polyoxoniobate materials”, Microporous and Mesoporous Materials, 2008, 116, 532-539.

75. May Nyman, Craig R. Powers, Francois Bonhomme, Todd M. Alam, Edward J. Maginn, and David T. Hobbs, “Ion Exchange Behavior of One-Dimensional Linked Dodecaniobate Keggin Ion Materials”, Chem. Mater., 2008, 20(7), 2513-2521.

Brian Novak, Edward J. Maginn and Mark J. McCready, “An Atomistic Simulation Study of the Role of Asperities and Indentations on Heterogeneous Bubble Nucleation”, Journal of Heat Transfer - Transactions of the ASME, 2008, 130, 042411.

Wei Shi and Edward J. Maginn, “Atomistic Simulation of the Absorption of Water in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide ([hmim][Tf2N])”, Journal of Physical Chemistry B, 2008, 112, 2045-2055. DOI: http://dx.doi.org/10.1021/jp077223x. Click here for Supporting Information (force field used in this work)

72. Saivenkataraman Jayaraman and Edward J. Maginn, “Computing the Melting Point and Thermodynamic Stability of the Orthorhombic and Monoclinic Polymorphs of the Ionic Liquid 1-n-Butyl-3-methylimidazolium Chloride”, Journal of Chemical Physics, 2007, 127, 214504.
Dowload by clicking:[JCPSA612721214504_1.pdf] Copyright (2007) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. This article appeared in Journal of Chemical Physics, 2007, 127, 214504 and may be found at http://link.aip.org/link/?JCP/127/21/htmltoc

71. Edward J. Maginn, “Atomistic Simulation of the Thermodynamic and Transport Properties of Ionic Liquids”(invited article), Accounts of Chemical Research, 2007, 40, 1200-1207. DOI: 10.1021/ar700163c

70. Manish S. Kelkar, Jake L. Rafferty, Edward J. Maginn, J. Ilja Siepmann, "Prediction of Viscosities and Vapor-Liquid Equilibria for Five Polyhydric Alcohols by Molecular Simulation", Fluid Phase Equilibria, 2007, 260, 218-231. DOI: 10.1016

69. Manish S. Kelkar and Edward J. Maginn, "Calculating the Enthalpy of Vaporization of Ionic Liquid Clusters", Journal of Physical Chemistry B, 2007, 111, 9424-9427. DOI: 10.1021/jp073253o

68. James Larentzos, William F. Schneider and Edward J. Maginn, "A Transferable Force Field for Water Adsorption in Cation Exchanged Titanosilicates", Industrial and Engineering Chemistry Research", 2007, 46, 5754-5765. DOI: 10.1021/ie070276g

67. Wei Shi and Edward J. Maginn, "Continuous Fractional Component Monte Carlo: An Adaptive Biasing Method for Open System Atomistic Simulations", Journal of Chemical Theory and Computation, 2007, 3, 1451-1463. DOI: 10.1021/ct7000039

66. Manish S. Kelkar and Edward J. Maginn, "Effect of Temperature and Water Content on the Shear Viscosity of the Ionic Liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide As Studied by Atomistic Simulations", Journal of Physical Chemistry B, 2007, 111, 4867-4876. DOI: 10.1021/jp0686893

65.Daniel Strasser, Fabien Goulay, Manish S. Kelkar, Edward J. Maginn and Stephen R. Leone, “Photoelectron Spectrum of Isolated Ion-Pairs in Ionic Liquid Vapor”, Journal of Physical Chemistry A, 2007, 111, 3191-3195. DOI: 10.1021/jp071323l

64. May Nyman, James P. Larentzos, Edward J. Maginn, Margaret E. Welk, David Ingersoll, Hyunsoo Park, John B. Parise, Ivor Bull, and François Bonhomme, “Experimental and Theoretical Methods to Investigate Extraframework Species in a Layered Material of Dodecaniobate Anions”, Inorganic Chemistry, 2007; 46(6) pp 2067 – 2079. DOI: 10.1021/ic061454l

63. B. R. Novak, E. J. Maginn and M. J. McCready, “Comparison of heterogeneous and homogeneous bubble nucleation using molecular simulations”, Physical Review B, 2007, 75, 085413. DOI: 10.1103/PhysRevB.75.085413

62. Q. Dai, D. Menzies, Q. Wang, A. E. Ostafin, S. N. Brown, D. Meisel, and E. J. Maginn, “Monitoring the Synthesis and Composition Analysis of Microsilica Encapsulated Acetylacetonatacarbonyltriphenylphosphinerhodium Catalyst by Inductively Coupled Plasma (ICP)Techniques”, IEEE Transactions on Nanotechnology, 2006, 5, 677-682.

61. T. I. Morrow and E. J. Maginn, "Isomolar-semigrand ensemble molecular dynamics: Application to vapor-liquid equilibrium of the mixture methane/ethane", Journal of Chemical Physics, 2006, 125, 204712. DOI :10.1063/1.2363972

60. C. Cadena and E. J. Maginn, "Molecular simulation study of some thermophysical and transport properties of triazolium-based ionic liquids", Journal of Physical Chemistry B, 2006, 110, 18026-18039. DOI 10.1021/jp0629036

59. J. L. Anderson, J. K. Dixon, E. J. Maginn and J. F. Brenncke, "Measurement of SO2 solubility in ionic liquids", Journal of Physical Chemistry B, 2006, 110, 15059-15062.
DOI 10.1021/jp063547u

58. J. M. Crosthwaite, M. J. Muldoon S.N.V.K. Aki, E. J. Maginn and J. F.Brennecke, "Liquid phase behavior of ionic liquids with alcohols: Experimental studies and modeling", Journal of Physical Chemistry B, 2006, 110, 9354-9361. DOI 10.1021/jp060201a

57. David M. Eike and Edward J. Maginn, “Atomistic Simulation of Solid-Liquid Coexistence for Molecular Systems: Application to Triazole and Benzene”, Journal of Chemical Physics, 2006, 124, 164503. DOI: 10.1063/1.2188400

56.Cesar Cadena, Qi. Zhao, Randall Q. Snurr and Edward J. Maginn, “Molecular Modeling and Experimental Studies of the Thermodynamic and Transport Properties of Pyridinium-Based Ionic Liquids”, J. Physical Chemistry B., 2006, 110, 2821-2832.  DOI: 10.1021/jp056235

55. David J. Couling, Randall J. Bernot, Kathryn M. Docherty, JaNeille K. Dixon, and Edward J. Maginn, “Assessing the factors responsible for ionic liquid toxicity to aquatic organisms via quantitative structure-property relationship modeling”, Green Chemistry, 2006, 8, 82-90.

54.  Manish S. Kelkar and Edward J. Maginn, “Rapid Shear Viscosity Calculation by Momentum Impulse Relaxation Molecular Dynamics”, J. Chemical Physics, 2005, 123, 224904.

53. J. M. Crosthwaite, L. J. Ropel, J. L. Anthony, S. N. V. K. Aki, E. J. Maginn and J. F. Brennecke, "Phase equilibria with gases and liquids of 1-n-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide", Ionic Liquids IIIA: Fundamentals, Progress, Challenges and Opportunities: Properties and Structure", ACS Symposium Series 901, 292-300, 2005. 

52. J. M. Crosthwaite, S. N. V. K. Aki, E. J. Maginn and J. F. Brennecke, “Liquid Phase Behavior of Imidazolium-Based Ionic Liquids with Alcohols: Effect of Hydrogen Bonding and Non-Polar Interactions”, Fluid Phase Equilibria, 2005, 228, 303-309.

51. J. K. Shah and E. J. Maginn, "Monte Carlo Simulations of Gas Solubility in the Ionic Liquid 1-n-butyl-3-methylimidazolium Hexafluorophosphate", Journal of Physical Chemistry B., 2005; 109, 10395-10405. DOI: 10.1021/jp0442089

50. J. L. Anthony, J. L. Anderson, E. J. Maginn and J. F. Brennecke, "Anion Effects on Gas Solubility in Ionic Liquids", Journal of Physical Chemistry B., 2005; 109(13); 6366-6374.  
DOI: 10.1021/jp046404l

49. F. Bonhomme, J. P. Larentzos, T. M. Alam, E. J. Maginn, and M. Nyman
"Synthesis, Structural Characterization, and Molecular Modeling of Dodecaniobate Keggin Chain Materials", Inorganic Chemistry, 2005; 44(6); 1774-1785. DOI: 10.1021/ic048847+

48. Timothy I. Morrow and Edward J. Maginn, “Isomolar Semigrand Ensemble Molecular Dynamics: Development and Application to Liquid-Liquid Equilibria”, Journal of Chemical Physics, 2005, 122, 054504-1 – 054504-17.

47. David M. Eike, Joan F. Brennecke, and Edward J. Maginn, “Toward a Robust and General Molecular Simulation Method for Computing Solid-Liquid Coexistence”, Journal of Chemical Physics, 2005, 122, 014115-1 – 014115-12.

46. James P. Larentzos, Abraham Clearfield, Akilesh Tripathi and Edward J. Maginn, "A Molecular Modeling Investigation of Cation and Water Siting in Crystalline Silicotitanates", Journal of Physical Chemistry B, 2004 , 108, 17560-17570.
DOI: 10.1021/jp047041s

45. Jacob M. Crosthwaite, Sudhir N. V. K. Aki, Edward J. Maginn and Joan F. Brennecke, "Liquid Phase Behavior of Imidazolium-Based Ionic Liquids with Alcohols", Journal of Physical Chemistry B, 2004, 108, 5113. DOI: 10.1021/jp037774x

44. Jennifer L. Anthony, Sudhir N.V.K. Aki, Edward J. Maginn, and Joan F. Brennecke, "Feasibility of Using Ionic Liquids for Carbon Dioxide Capture," International Journal of Environmental Technology and Management, 2004, 4, 105-115

43. Cesar Cadena, Jennifer L. Anthony, Jindal K. Shah, Timothy I. Morrow, Joan F. Brennecke and Edward J. Maginn, "Why is CO2 So Soluble in Imidazolium-based Ionic Liquids?", Journal of the American Chemical Society, 2004, 126, 5300-5308. DOI: 10.1021/ja039615x

42. David M. Eike, Joan F. Brennecke and Edward J. Maginn, "Predicting Infinite-Dilution Activity Coefficients of Organic Solutes in Ionic Liquids", Industrial and Engineering Chemistry Research, 2004, 43, 1039-1048.

41. T. I. Morrow and E. J. Maginn, "Density, Local Composition and Diffusivity of Aqueous Choline Chloride Solutions: A Molecular Dynamics Study", Fluid Phase Equilibria, 2004, 217, 97-104.

40. Jennifer L. Anthony, Jacob M. Crosthwaite, Daniel G. Hert, Sudhir N. V. K. Aki, Edward J. Maginn and Joan F. Brennecke, "Phase Equilibria of Gases and Liquids with 1-n-butyl-3-methylimidazolium tetrafluoroborate", ACS Symposium Series, in Ionic Liquids as Green Solvents: Progress and Prospects, R. D. Rogers and K. R. Seddon (eds), ACS Symposium Series, vol. 856, 110-120, 2003.

39. Jindal K. Shah and Edward J. Maginn, "A Monte Carlo Simulation Study of the Ionic Liquid 1-n-Butyl-3-Methylimidazolium Hexafluorophosphate: Liquid Structure, Volumetric Properties, and Infinite Dilution Solution Thermodynamics of CO2", Fluid Phase Equilibria, 2004, 222-223, 195-203.

38. Timothy I. Morrow, and Edward J. Maginn, correction to "Molecular Dynamics Study of the Ionic Liquid 1-n-butyl-3-methyl-imidazolium hexafluorophosphate", Journal of Physical Chemistry B, 2003, 107, 9160. DOI: 10.1021/jp030754a

37. G. Arya, H. -C. Chang and E. J. Maginn, "Knudsen Diffusivity of a Hard Sphere in a Rough Slit Pore", Physical Review Letters, 2003, 91, 026102-1 - 026102-4.

36. D. M. Eike, J. F. Brennecke and E. J. Maginn, "Predicting Melting Points of Quaternary Ammonium Ionic Liquids", Green Chemistry, 2003, 5, 323-328.

35. G. Arya, H.-C. Chang and E. J. Maginn, "Molecular Simulations of Knudsen Wall-Slip: Effect of Wall Morphology", Molecular Simulation, 2003, 29, 697-709.

34. T. I. Morrow and E. J. Maginn, "Molecular Structure of Various Ionic Liquids From Gas Phase ab initio Calculations", ACS Symposium Series, in Ionic Liquids as Green Solvents: Progress and Prospects, R. D. Rogers and K. R. Seddon (eds), ACS Symposium Series, vol. 856, 162-173, 2003.

33. J. L. Anthony, E. J. Maginn and J. F. Brennecke, "Gas Solubilities in 1-n-butyl-3-methylimidazolium hexafluorophosphate", in Ionic Liquids: Industrial Applications to Green Chemistry, R. D. Rogers and K. R. Seddon, (eds), ACS Symposium Series, vol 818, 260-269, 2002. 

32. T. I. Morrow and E. J. Maginn, "Molecular Dynamics Study of the Ionic Liquid 1-n-butyl-3-methyl-imidazolium hexafluorophosphate", Journal of Physical Chemistry B, 2002, 106, 12807-12813. DOI: 10.1021/jp0267003. NOTE: Erratum listed as publication #38. Click here for corrections to forcefield parameters.

31. J. L. Anthony, E. J. Maginn and J. F. Brennecke, "Solubilities and Thermodynamic Properties of Gases in the Ionic Liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate", Journal of Physical Chemistry B., 2002, 106, 7315-7320. DOI: 10.1021/jp020631a

30. J. Shah, J. F. Brennecke, and E. J. Maginn, Thermodynamic Properties of the Ionic Liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate from Monte Carlo Simulations", Green Chemistry, 2002, 4, 112-118.

29. L. I. Kioupis, G. Arya and E. J. Maginn, "Pressure-Enthalpy Driven Molecular Dynamics for Thermodynamic Property Calculation: II. Applications", Fluid Phase Equilibria, 2002, 200, 93-110.

28. L. I. Kioupis and E. J. Maginn, "Pressure-Enthalpy Driven Molecular Dynamics for Thermodynamic Property Calculation: I. Methodology", Fluid Phase Equilibria, 2002, 200, 75-92.

27. J. F. Brennecke and E. J. Maginn, "Ionic Liquids: Innovative Fluids for Chemical Processing" AIChE Journal 2001, 47, 2384-2389 (invited "Perspectives" article).

26. J. L. Anthony, E. J. Maginn and J. F. Brennecke, "Solution Thermodynamics of Imidazolium-Based Ionic Liquids in Water", Journal of Physical Chemistry B, 2001, 105, 10942-10949. DOI: 10.1021/jp0112368

25. G. Arya, H.-C. Chang, and E. J. Maginn, "A Critical Comparison of Equilibrium, Nonequilibrium and Boundary-Driven Molecular Dynamics Techniques for Studying Transport in Microporous Materials", Journal of Chemical Physics, 2001, 115, 8112-8124.

24. G. Arya, E. J. Maginn and H. -C. Chang, "Effect of Surface Energy Barrier on Sorbate Diffusion in AlPO-5", Journal of Physical Chemistry B, 2001. 105, 2725-2735. DOI: 10.1021/jp003350g

23. R. I. Nooney, M. Kalyanaraman, G. Kennedy, E. J. Maginn and M. Olken, "Heavy Metal Remediation Using Functionalized Mesoporous Silicas with Controlled Macrostructure", Langmuir, 2001, 17, 528-533. DOI: 10.1021/la000720j

22. M. D. Macedonia and E. J. Maginn, "Monte Carlo Study of Confinement Effects on Zeolite Cracking Mechanisms", Proceedings of the Foundations of Molecular Modeling Conference, AIChE Symposium Series, Vol. 97, No. 325, 300-303, 2001.

21. L. I. Kioupis and E. J. Maginn, "Impact of Molecular Architecture on the High-Pressure Rheology of Hydrocarbon Fluids", Journal of Physical Chemistry B, 2000, 104, 7774-7783.

20. M. D. Macedonia and E. J. Maginn, "Impact of Confinement on Zeolite Cracking Selectivity via Monte Carlo Integration", AIChE Journal, 2000. 46, 2504-2517.

19. G. Arya, E. J. Maginn and H.-C. Chang, "Efficient Viscosity Estimation from Molecular Dynamics Simulation via Momentum Impulse Relaxation", Journal of Chemical Physics, 2000, 113, 2079-2087.

18. M. D. Macedonia, D. D. Moore, E. J. Maginn, and M. M. Olken, "Adsorption Studies of Methane, Ethane, and Argon in the Zeolite Mordenite: Molecular Simulations and Experiments", Langmuir, 2000, 16, 3823-3834.

17. L. I. Kioupis and E. J. Maginn, "Molecular Simulation of Poly-alpha-olefin Synthetic Lubricants: Impact of Molecular Architecture on Performance Properties", Journal of Physical Chemistry B, 1999, 103, 10781-10790.

16. Y. N. Kaznessis, D. A. Hill and E. J. Maginn, "Dielectric Relaxation of Dipole-inverted Polar Polymers as Studied by Computer Simulations", Macromolecules, 1999, 32, 6679-6686.

15. Y. N. Kaznessis, D. A. Hill and E. J. Maginn, "Molecular Dynamics Simulations of Dielectric Relaxation of Concentrated Polymer Solutions", Journal of Chemical Physics, 1999, 111, 1325-1334.

14. M. D. Macedonia and E. J. Maginn, "Pure and Binary Component Sorption Equilibria of Light Hydrocarbons in the Zeolite Silicalite from Grand Canonical Monte Carlo Simulations", Fluid Phase Equilibria, 1999, 158-160, 19-27.

13. L. I. Kioupis and E. J. Maginn, "Rheology, Dynamics and Structure of Hydrocarbon Blends. A Molecular Dynamics Study of n-Hexane / n-Hexadecane Mixtures", The Chemical Engineering Journal, 1999, 74, 129-146 (invited paper for special edition on molecular modeling).

12. Y. N. Kaznessis, D. A. Hill and E. J. Maginn, "Concentration and Size Dependence of Dielectric Strength and Dielectric Relaxation of Polymers in Solutions of a Theta Solvent via Molecular Dynamics Simulations", Macromolecules, 1999, 32, 1284-1292.

11. M. D. Macedonia and E. J. Maginn, "A Biased Grand Canonical Monte Carlo Method for Simulating Adsorption Using All-Atom and Branched United Atom Models", Molecular Physics, 1999, 96, 1375-1390.

10. M. D. Macedonia and E. J. Maginn, "Grand Canonical Monte Carlo Simulation of Single Component and Binary Mixture Adsorption in Zeolites" in Proceedings of the 12th International Zeolite Conference, Vol. 1, 365-370, M.M.J. Treacy, B. K. Markus, M. E. Bisher and J. B. Higgins (eds), Materials research Society, Warrendale, PA, 1999.

9. Y. N. Kaznessis, D. A. Hill and E. J. Maginn, "Molecular Dynamics Simulations of Polar Polymer Brushes", Macromolecules, 1998, 31, 3116-3129.

8. Y. N. Kaznessis, D. A. Hill and E. J. Maginn, " A Molecular Dynamics Study of Macromolecules in Good Solvents: Comparison with Dielectric Spectroscopy Experiments", Journal of Chemical Physics, 1998, 109, 5078-5088.

7. R. Runnebaum and E. J. Maginn "Molecular Dynamics Simulations of Alkanes in the Zeolite Silicalite: Evidence for Resonant Diffusion Effects", Journal of Physical Chemistry B, 1997, 101, 6394-6408.

6. E. J. Maginn, R. Q. Snurr, A. T. Bell, and D. N. Theodorou, "Simulation of Hydrocarbon Diffusion in Zeolites" in Progress in Zeolite and Microporous Materials, Studies in Surface Science and Catalysis, Vol. 105, H. Chon, S. -K. Ihm, and Y. S. Uh (eds), Elsevier Science Publishers B.V., Amsterdam, 1997.

5. A. T. Bell, E. J. Maginn and D. N. Theodorou, "Molecular Simulation of Adsorption and Diffusion in Zeolites", in Handbook of Heterogeneous Catalysis, G. Ertl, H. Knozinger, and J. Weitkamp, (eds), VCH, Weinham, 1997.

4. E. J. Maginn, A. T. Bell, D. N. Theodorou, "Dynamics of Long n-Alkanes in Silicalite: A Hierarchical Simulations Approach", Journal of Physical Chemistry, 1996, 100, 7155-7173.

3. E. J. Maginn, A. T. Bell, and D. N. Theodorou, "Sorption Thermodynamics, Siting and Conformation of Long n-Alkanes in Silicalite as Predicted by Configurational-Bias Monte Carlo Integration", Journal of Physical Chemistry, 1995, 99, 2057-2079.

2. E. J. Maginn, A. T. Bell, and D. N. Theodorou, "Low-Occupancy Sorption Thermodynamics of Long Alkanes in Silicalite Via Molecular Simulation", in Zeolites and Related Microporous Materials: State of the Art 1994, Studies in Surface Science and Catalysis, Vol. 84, J. Weitkamp, H. G. Karge, H. Pfeifer, and W. F. Holderich (eds), Elsevier Science Publishers B. V., Amsterdam, 1994.

1. E. J. Maginn, A. T. Bell, and D. N. Theodorou, "Transport Diffusivity of Methane in Silicalite from Equilibrium and Nonequilibrium Simulations", Journal of Physical Chemistry, 1993, 97, 4173-4181.