Recent contributions of statistical mechanics in chemical engineering

AIChE Journal

Volumn 44, Issue 12, 1998, Pages 2569-2596

  Deem, Michael W ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ENGINEERING; STATISTICAL ANALYSIS;

BIOTECHNOLOGY; HIERARCHICAL SYSTEMS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; QUANTUM THEORY; STATISTICAL MECHANICS;

CHEMICAL ENGINEERING;

ALKANE; SILICON; ZEOLITE;

BIOTECHNOLOGY; CHEMICAL ENGINEERING; CHEMICAL INDUSTRY; DENSITY; DRUG DESIGN; ELECTRONICS; MATHEMATICAL ANALYSIS; MECHANICS; MODEL; MOLECULAR DYNAMICS; PHARMACOGENETICS; PHASE TRANSITION; QUANTUM MECHANICS; REVIEW; STATISTICS; SYSTEM ANALYSIS; THEORY;

EID: 0032467258     PISSN: 00011541     EISSN: None     Source Type: Journal    
DOI: 10.1002/aic.690441202     Document Type: Review

References (213)

1. Agrawal, R., and D. A. Kofke, “Solid-Fluid Coexistence for Inverse-Power Potentials,” Phys. Rë. Lett., 74, 122 1995
2. Akhmatskaya, E., B. D. Todd, P. J. Daivis, D. J. Evans, K. E. Gubbins, and L. A. Pozhar, “A Study of Viscosity Inhomogeneity in Porous Media,” J. Chem. Phys., 106, 4684 1997
3. Akporiaye, D. E., H. Fjellvag, E. N. Halvorsen, T. Haug, A. Karlsson, and K. P. Lillerud, “UIO-6-A Novel 12-Ring AlPO4, Made in an Inorganic-Organic Cation System,” Chem. Comm., 13, 1553 1996a
4. Akporiaye, D. E., H. Fjellvag, E. N. Halvorsen, J. Hustveit, A. Karlsson, and K. P. Lillerud, “UIO-7-A New Aluminophosphate Phase Solved by Simulated Annealing and High-Resolution Powder Diffraction,” J. Phys. Chem., 100, 16641 1996b
5. Akporiaye, D. E., H. Fjellvag, E. N. Halvorsen, J. Hustveit, A. Karlsson, and K. P. Lillerud, “The Synthesis and Structure Solution of UIO-7, A New Molecular-Sieve,” Chem. Comm., 5, 601 1996c
6. Alvarado, V., H. T. Davis, and L. E. Scriven, “Effects of Pore-Level Reaction on Dispersion in Porous Media,” Chem. Eng. Sci., 52, 2865 1997
7. Arnold, F. H., “Design by Directed Evolution,” Acc. Chem. Res., 31, 125 1998
8. Auerbach, S. M., “Analytical Theory of Benzene Diffusion in Na-Y Zeolite,” J. Chem. Phys., 106, 7810 1997
9. Auerbach, S. M., and H. Metiu, “Modeling Orientational Randomization in Zeolites: A New Probe of Intracage Mobility, Diffusion and Cation Disorder,” J. Chem. Phys., 106, 2893 1997
10. Auerbach, S. M., and H. I. Metiu, “Diffusion in Zeolites via Cage-To-Cage Kinetics: Modeling Benzene Diffusion in Na-Y,” J. Chem. Phys., 105, 3753 1996
11. Auerbach, S. M., L. M. Bull, N. J. Henson, H. I. Metiu, and A. K. Cheetham, “Behavior of Benzene in Na-X and Na-Y Zeolites: Comparative Study by 2H NMRand Molecular Mechanics,” J. Phys. Chem., 100, 5923 1996
12. Bader, J. S., “Programmable Nanoscale Engines for Molecular Separation,” NIST ATP Program, 96-01-0141 1997
13. Bader, J. S., “A Nanoscale, Liquid-Phase DNA Separation Device Based on Brownian Rachets,” paper K14.09, APS Meeting, Los Angeles 1998
14. Bates, F. S., and G. H. Fredrickson, “Block Copolymer Thermodynamics-Theory and Experiment,” Ann. Rë. Phys. Chem., 41, 525 1990
15. Bates, F. S., W. W. Maurer, P. M. Lipic, M. A. Hillmyer, K. Almdal, K. Mortensen, G. H. Fredrickson, and T. P. Lodge, “Polymeric Bicontinuous Microemulsions,” Phys. Rë. Lett., 79, 849 1997
16. Bates, S. P., W. J. M. van Well, and R. A. van Santen, “Location and Conformation of n-Alkanes in Zeolites: An Analysis of Configurational-Bias Monte Carlo Calculations,” J. Phys. Chem., 100, 17573 1996a
17. Bates, S. P., W. J. M. van Well, R. A. van Santen, and B. Smit, “Energetics of n-Alkanes in Zeolites: A Configurational-Bias Monte Carlo Investigation into Pore Size Dependence,” J. Amer. Chem. Soc., 118, 6753 1996b
18. Bennett, C. H., Diffusion in Solids: Recent Dëelopments, J. J. Burton and A. S. Norwick, eds., Academic Press, New York 1975
19. Bergenholtz, J., and N. J. Wagner, “Self-diffusion in Dispersions of Charged Colloidal Spheres by Generalized Hydrodynamics,” Physica A, 235, 34 1997
20. Bethune, D. S., C.-H. Kiang, M. S. deVries, G. Morman, R. Savoy, J. Vasquez, and R. Beyers, “Cobalt-Catalyzed Growth of Carbon Nanotubes with Single-Atomic-Layer Walls,” Nature, 363, 605 1993
21. Bogarad, L., and M. W. Deem, “Hierarchical Combinatorial Evolution in Protein Space,” 1998
22. Boyd, D. B., “Computer-Aided Molecular Design,” Encyclopedia of Library and Information Science, A. Kent and C. M. Hall, eds., Marcel Dekker, New York 1997
23. Boyd, D. B., “Is Rational Design Good for Anything?,” Rational Drug Design, M. R. Reedy and A. L. Parrill, eds., Amer. Chem. Soc., Washington, DC 1998a
24. Boyd, D. B., “Innovation and the Rational Design of Drugs,” CHEMTECH, 28, 19 1998b
25. Brady, J. F., and G. Bossis, “Stokesian Dynamics,” Ann. Rë. Fluid Mech., 20, 111 1988
26. Bratko, D., A. K. Chakraborty, and E. I. Shakhnovich, “Recognition between Random Heteropolymers and Multifunctional Disordered Surfaces,” Chem. Phys. Lett., 280, 46 1997
27. Briano, J. G., and E. D. Glandt, “Statistical Thermodynamics of Polydisperse Fluids,” J. Chem. Phys., 80, 3336 1984
28. Brown, R. A., D. Maroudas, and T. Sinno, “Modeling Point Defect Dynamics in the Crystal Growth of Silicon,” J. Crystal Growth, 137, 12 1994
29. Bulatov, V., F. F. Abraham, L. Kubin, B. Devincre, and S. Yip, “Connecting Atomistic and Mesoscale Simulations of Crystal Plasticity,” Nature, 391, 669 1998
30. Campbell, D. M., and M. T. Klein, “Construction of a Molecular Representation of a Complex Feedstock by Monte-Carlo and Quadrature Methods,” Appl. Catal. A, 160, 41 1997
31. Campbell, B. J., G. Bellussi, L. Carluccio, G. Perego, A. K. Cheetham, D. E. Cox and R. Millini, “The Synthesis of the New Zeolite, ERS-7, and the Determination of its Structure by Simulated Annealing and Synchrotron X-ray-Powder Diffraction,” Chem. Comm., 16, 1725 1998
32. Car, R., and M. Parrinello, “Unified Approach for Molecular-Dynamics and Density-Functional Theory,” Phys. RëLett., 55, 2471 1985
33. Carbeck, J. D., and G. C. Rutledge, “A Method for Studying Conformational Relaxations by Molecular Simulation: Conformational Defects in a-Phase Polyvinylidene fluoride.,” Macromol., 29, 5190 1996
34. Chakraborty, A. K., and G. H. Fredrickson, “Elastic Constants for Random Block Copolymers in the Strong Segregation Limit: Effects of Sequence Distribution,” Macromol., 27, 7079 1994
35. Chakraborty, A. K., and E. I. Shakhnovich, “Phase Behavior of Random Copoplymers in Quenched Random Media,” J. Chem. Phys., 103, 10751 1995
36. Chandler, D., “Gaussian Field Model of Fluids with an Application to Polymeric Fluids,” Phys. Rë. E, 48, 2898 1993
37. Chandler, D., and H. C. Andersen, “Optimized Cluster Expansions for Classical Fluids. II. Theory of Molecular Liquids,” J. Chem. Phys., 57, 1930 1972
38. Chandler, D., J. D. Weeks, and H. C. Andersen, “van der Waals Picture of Liquids, Solids, and Phase-Transitions,” Science, 220, 787 1983
39. Chiew, Y. C., D. Kuehner, H. W. Blanch, and J. M. Prausnitz, “Molecular Thermodynamics for Salt-Induced Protein Precipitation,” AIChE J., 41, 2150 1995
40. Chung, W.-J., and M. W. Deem, “Numerical Observation of Disorder-Induced Anomalous Kinetics in the AqAª0/ Reaction,” Physica A, in press 1998
41. Coen, C. J., H. W. Blanch, and J. M. Prausnitz, “Salting Out of Aqueous Proteins: Phase Equilibria and Intermolecular Potentials,” AIChE J., 41, 996 1995
42. Cracknell, R. F., K. E. Gubbins, M. Maddox, and D. Nicholson, “Modeling Fluid Behavior in Well-Characterized Porous Materials,” Acc. Chem. Res., 28, 281 1995
43. Cummings, P. T., B. K. Peterson, C. K. Hall, M. Neurock, A. Z. Panagiotopoulos, and P. R. Westmoreland, “NSF Workshop: Future Directions in Molecular Modeling and Simulation: Fundamentals and Applications,” NSF Technical Report, http:rrflory.engr.utk.edurnsf.htmlrfinal-report.html 1997
44. Cunningham, B. C., and J. A. Wells, “Minimized Proteins,” Curr. Opin. Struct. Biol., 7, 457 1997
45. Curtis, R. A., J. M. Prausnitz, and H. W. Blanch, “Protein-Protein and Protein-Salt Interactions in Aqueous Protein Solutions Containing Concentrated Electrolytes,” Biotech. Bioeng., 57, 11 1998
46. de Pablo, J. J., “Simulation of Phase Equilibria for Chain Molecules,” Fluid Phase Equil., 104, 195 1995
47. de Pablo, J. J., and J. M. Prausnitz, “Phase Equilibria for Fluid Mixtures from Monte-Carlo Simulation,” Fluid Phase Equil., 53, 177 1989
48. de Pablo, J. J., M. Laso, and U. W. Suter, “Estimation of the Chemical Potential of Chain Molecules by Simulation,” J. Chem. Phys., 96, 6157 1992
49. Deem, M. W., “Field-Theoretic Approximations for Normal Diffusion in Random Velocity Fields,” Phys. Rë. E, 51, 4319 1995
50. Deem, M. W., and J. S. Bader, “A Configurational Bias Monte Carlo Method for Linear and Cyclic Peptides,” Mol. Phys., 87, 1245 1996
51. Deem, M. W., and D. Chandler, “Charge Frustrated Model of Bicontinuous Phases,” Phys. Rë. E, 49, 4268 1994a
52. Deem, M. W., and D. Chandler, “Formation of Interfaces in Bicontinuous Phases,” Phys. Rë. E, 49, 4276 1994b
53. Deem, M. W., and D. Chandler, “Classical Diffusion in Strong Random Media,” J. Stat. Phys., 76, 911 1994c
54. Deem, M. W., and J. M. Newsam, “Determination of 4-Connected Framework Crystal Structures by Simulated Annealing,” Nature, 342, 260 1989
55. Deem, M. W., and J. M. Newsam, “Framework Crystal Structure Solution by Simulated Annealing: Test Application to Known Zeolite Structures,” J. Amer. Chem. Soc., 114, 7189 1992
56. Deem, M. W., and J.-M. Park, “The Effect of Static Disorder and Reactant Segregation on the AqBª0/ Reaction,” Phys. Rë. E, 57, 2681 1998a
57. Deem, M. W., and J.-M. Park, “Reactive Turbulent Flow in Low-Dimensional, Disordered Media,” Phys. Rë. E, 58, 3223 1998b
58. Deem, M. W., J. M. Newsam, and J. A. Creighton, “Fluctuations in Zeolite Aperture Dimensions Simulated by Crystal Dynamics,” J. Amer. Chem. Soc., 114, 7198 1992
59. Deem, M. W., J. S. Bader, G. Mulhern, and J. M. Rothberg, “Device for Liquid-Phase Sequencing of DNA,” paper 84a, AIChE Meeting, Chicago 1996
60. Dillon, A. C., K. M. Jones, T. A. Bekkedahl, C. H. Kiang, D. S. Bethune, and M. J. Heben, “Storage of Hydrogen in Single-Walled Carbon Nanotubes,” Nature, 386, 377 1997
61. Dodd, L. R., T. D. Boone, and D. N. Theodorou, “A Concerted Rotation Algorithm for Atomistic Monte-Carlo Simulation of Polymer Melts and Glasses,” Mol. Phys., 78, 961 1993
62. Donley, J. P., D. T. Wu, and G. H. Fredrickson, “On the Control of Surface Enrichment in Polymer Blends and Copolymers,” Macromol., 30, 2167 1997
63. Drmanac, S., D. Kita, I. Labat, B. Hauser, C. Schmidt, J. D. Burczak, and R. Drmanac, “Accurate Sequencing by Hybridization for DNA Diagnostics and Individual Genomics,” Nature Biotech., 16, 54 1998
64. Duke, T. A. J., and R. H. Austin, “Microfabricated Sieve for the Continuous Sorting of Macromolecules,” Phys. Rë. Lett., 80, 1552 1998
65. Eiswirth, M., and G. Ertl, in Chemical Wäes and Patterns, R. Kapral and K. Showalter, eds., Kluwer, Dordrecht 1995
66. Elston, T. C., and C. R. Doering, “Numerical and Analytical Studies of Nonequilibrium Fluctuation-Induced Transport Processes,” J. Stat. Phys., 83, 359 1996
67. Ertas, D., “Lateral Separation of Macromolecules and Polyelectrolytes in Microlithographic Arrays,” Phys. Rë. Lett., 80, 1548 1998
68. Escobedo, F. A., and J. J. de Pablo, “Expanded Grand Canonical and Gibbs Ensemble Monte Carlo Simulation of Polymers,” J. Chem. Phys., 105, 4391 1996
69. Escobedo, F. A., and J. J. de Pablo, “Pseudo-Ensemble Simulations and Gibbs-Duhem Integrations for Polymers,” J. Chem. Phys., 106, 2911 1997a
70. Escobedo, F. A., and J. J. de Pablo, “Phase Behavior of Model Polymeric Networks and Gels,” Mol. Phys., 90, 437 1997b
71. Evans, A. R., and E. S. G. Shaqfeh, “The Conformation of Semi-rigid Polymers during Flow through a Fixed Fiber Bed,” J. Non-Newtonian Fluid Mech., 64, 95 1996
72. Falcioni, M., and M. W. Deem, “A Biased Monte Carlo Scheme for Zeolite Structure Solution,” J. Chem. Phys., in press 1998
73. Fodor, S. P. A., “Massively Parallel Genomics,” Science, 277, 393 1997
74. Ford, D. M., and E. D. Glandt, “Steric Hindrance at the Entrances to Small Pores,” J. Memb. Sci., 107, 47 1995a
75. Ford, D. M., and E. D. Glandt, “Molecular Simulation Study of the Surface Barrier Effect. Dilute Gas Limit,” J. Phys. Chem., 99, 11543 1995b
76. Fredrickson, G. H., “Diffusion-Controlled Reactions at Polymer-Polymer Interfaces,” Phys. Rë. Lett., 76, 3440 1996
77. Fredrickson, G. H., and F. S. Bates, “Dynamics of Block-Copolymers}Theory and Experiment,” Ann. Rë. Mat. Sci., 26, 501 1996
78. Fredrickson, G. H., and P. Pincus, “Drainage of Compressed Polymer Layers: Dynamics of a Squeezed Sponge,” Langmuir, 7, 786 1991
79. Frenkel, D., and B. Smit, “Unexpected Length Dependence of the Solubility of Chain Molecules,” Mol. Phys., 75, 983 1992
80. Frenkel, D., and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications, Academic Press, San Diego 1996
81. Frenkel, D., and B. Smit, “Simulation of Phase Coexistence for Complex Molecules,” Comput. in Phys., 11, 246 1997
82. Frenkel, D., C. G. A. M. Mooij, and B. Smit, “Novel Scheme to Study Structural and Thermal Properties of Continuously Deformable Molecules,” J. Phys.: Condens. Matter, 4, 3053 1992
83. Golubovic, L., and Z.-G. Wang, “Kardar-Parisi-Zhang Model and Anomalous Elasticity of Two- and Three-Dimensional Smectic-A Liquid Crystals,” Phys. Rë. E, 49, 2567 1994
84. Gordon, P. A., and E. D. Glandt, “Liquid-Liquid Equilibrium for Fluids Confined within Random Porous Materials,” J. Chem. Phys., 105, 4257 1996
85. Graham, M. D., I. G. Kevrekidis, K. Asakura, J. Lauterbach, K. Krischer, H. H. Rotermund, and G. Ertl, “Effects of Boundaries on Pattern Formation}Catalytic Oxidation of CO on Platinum,” Science, 264, 80 1994
86. Gutman, L., and A. K. Chakraborty, “Surface-Induced Ordering for Confined Random Block Copolymers,” J. Chem. Phys., 101, 10074 1994
87. Gutman, L., and A. K. Chakraborty, “A Field Theory of Random Heteropolymers near Solid Surfaces: Analysis of Interfacial Organization and Adsorption-Desorption Phase Diagram,” J. Chem. Phys., 103, 10733 1995
88. Gutman, L., and A. K. Chakraborty, “Exotic Transitions of Random Heteropolymers Interacting with Solid Surfaces,” J. Chem. Phys., 105, 7842 1996
89. Huang, D., Y. Chen, and K. A. Fichthorn, “A Molecular-Dynamics Simulation Study of the Adsorption and Diffusion Dynamics of Short n-Alkanes on Pt111.,” J. Chem. Phys., 101, 11021 1994
90. Iijima, S., and T. Ichihashi, “Single-Shell Carbon Nanotubes of 1 nm Diameter,” Nature, 363, 603 1993
91. Irikura, K. K., and D. J. Frurip, “Symposium on Computational Thermochemistry,” ACS Technical Report, http:rrwww.nist.govr compchemririkuraririkura.html 1996
92. Israelachvili, J., and H. Wennerstréöm, “Role of Hydration and Water Structure in Biological and Colloidal Interactions,” Nature, 379, 219 1996
93. Jacobsen, J. R., C. R. Hutchinson, D. E. Cane, and C. Khosla, “Precursor-Directed Biosynthesis of Erythromycin Analogs by an Engineered Polyketide Synthase,” Science, 277, 367 1997
94. Jakubith, S., H. H. Rotermund, W. Engel, A. Vonoertzen, and G. Ertl, “Spatiotemporal Concentration Patterns in a Surface Reaction-Propagating and Standing Waves, Rotating Spirals, and Turbulence,” Phys. Rë. Lett., 65, 3013 1990
95. Johnson, J. K., A. Z. Panagiotopoulos, and K. E. Gubbins, “Reactive Canonical Monte Carlo}A New Simulation Technique for Reacting or Associating Fluids,” Mol. Phys., 81, 717 1994
96. Johnson, M. E., S. Mitragotri, A. Patel, D. Blankschtein, and R. Langer, “Synergistic Effects of Chemical Enhancers and Therapeutic Ultrasound on Transdermal Drug Delivery,” J. Pharm. Sci., 85, 670 1996
97. June, R. L., A. T. Bell, and D. N. Theodorou, “Transition-State Studies of Xenon and SF6 Diffusion in Silicalite,” J. Phys. Chem., 95, 8866 1991
98. Kang, H. C., and W. H. Weinberg, “Dynamic Monte Carlo Simulations of Surface-Rate Processes,” Acc. Chem. Res., 25, 253 1992
99. Kang, H. C., and W. H. Weinberg, “Modeling the Kinetics of Heterogeneous Catalysis,” Chem. Rë., 95, 667 1995
100. Kang, H. C., C. B. Mullins, and W. H. Weinberg, “Molecular Adsorption of Ethane on the Ir110.-1=2. Surface: Monte Carlo Simulations and Molecular Beam Reflectivity Measurements,” J. Chem. Phys., 92, 1397 1990
101. Karaborni, S., B. Smit, W. Heidug, J. Urai, and E. van Oort, “The Swelling of Clays: Molecular Simulations of the Hydration of Montmorillonite,” Science, 271, 1102 1996
102. Kauffman, S. A., and W. G. Macready, “Search Strategies for Applied Molecular Evolution,” J. Theor. Biol., 173, 427 1995
103. Kauffman, S. K., The Origins of Order, Oxford University Press, New York 1993
104. Khare, R., J. J. de Pablo, and A. Yethiraj, “Rheology of Confined Polymer Melts,” Macromol., 29, 7910 1996
105. Khosla, C., and R. J. X. Zawada, “Generation of Polyketide Libraries via Combinatorial Biosynthesis,” TIBTECH, 14, 335 1996
106. Kirkpatrick, S., C. D. Gelatt, and M. P. Vecchi, “Optimization by Simulated Annealing,” Science, 220, 671 1983
107. Kitao, O., and K. E. Gubbins, “Theoretical Studies on VPI-5. Origin of the Hydrophilicity,” Chem. Phys. Lett., 227, 545 1994
108. Kofke, D. A., “Gibbs-Duhem Integration-A New Method for Direct Evaluation of Phase Coexistence by Molecular Simulation,” Mol. Phys., 78, 1331 1993a
109. Kofke, D. A., “Direct Evaluation of Phase Coexistence by Molecular Simulation via Integration along the Saturation Line,” J. Chem. Phys., 98, 4149 1993b
110. Kofke, D. A., “Semigrand Canonical Monte-Carlo Simulations: Integration Along Coexistence Lines,” Ad¨. Chem. Phys., 105, 405 1998
111. Kofke, D. A., and E. D. Glandt, “Nearly Monodisperse Fluids: I. Monte Carlo Simulations of Lennard-Jones Particles in a Semigrand Ensemble,” J. Chem. Phys., 87, 4881 1987
112. Kolb, A., C. M. Marques, and G. H. Fredrickson, “Flow Effects in the Polymer Cyclization Reaction,” Macromol. Theory Simul., 6, 169 1997
113. Kusaka, I., Z.-G. Wang, and J. H. Seinfeld, “Ion-Induced Nucleation. II. Polarizable Multipolar Molecules,” J. Chem. Phys., 103, 8993 1995a
114. Kusaka, I., Z.-G. Wang, and J. H. Seinfeld, “Ion-Induced Nucleation: A Density Functional Approach,” J. Chem. Phys., 102, 913 1995b
115. Kyrlidis, A., S. J. Cook, A. K. Chakraborty, A. T. Bell, and D. N. Theodorou, “Electronic Structure Calculations of Ammonia Adsorption in H-ZSM-5 Zeolites,” J. Phys. Chem., 99, 1505 1995
116. Lacks, D. J., and G. C. Rutledge, “Simulation of the Temperature Dependence of Mechanical Properties of Polyethylene,” J. Phys. Chem., 98, 1222 1994
117. Li, H.-X., M. E. Davis, J. B. Higgins, and R. M. Dessau, “Aluminophosphate Molecular-Sieves Comprised of Hydrated Triple Crankshaft Chains,” J. Chem. Soc., Chem. Comm., 4, 403 1993
118. Lipshutz, R. J., and S. P. A. Fodor, “Advanced DNA Sequencing Technologies,” Curr. Opin. Struct. Biol., 4, 376 1994
119. Lipshutz, R. J., D. Morris, M. Chee, E. Hubbell, M. J. Kozal, N. Shah, N. Shen, R. Yang, and S. P. A. Fodor, “Using Oligonucleotide Probe Arrays to Access Genetic Diversity,” Biotechnique, 19, 442 1995
120. Lonsinger, S. R., A. K. Chakraborty, D. N. Theodorou, and A. T. Bell, “The Effects of Local Structural Relaxation on Aluminum Siting within H-ZSM-5,” Catal. Lett., 11, 209 1991
121. Lue, L., and D. Blankschtein, “Applications of Integral-Equation Theories to Predict the Structure, Thermodynamics, and PhaseBehavior of Water,” J. Chem. Phys., 102, 5427 1995
122. Lue, L., and D. Blankschtein, “A Liquid-State Theory Approach to Modeling Solute Partitioning in Phase-Separated Solutions,” Ind. Eng. Chem. Res., 35, 3032 1996
123. Lue, L., and J. M. Prausnitz, “Thermodynamics of Fluid Mixtures Near to and Far from the Critical Region,” AIChE J., 44, 1455 1998
124. MacElroy, J. M. D., “Nonequilibrium Molecular Dynamics Simulation of Diffusion and Flow in Thin Microporous Membranes,” J. Chem. Phys., 101, 5274 1994
125. Maddox, M. W., and K. E. Gubbins, “Molecular Simulation of Fluid Adsorption in Buckytubes,” Langmuir, 11, 3988 1995
126. Maginn, E. J., 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,” J. Phys. Chem., 99, 2057 1995
127. Maginn, E. J., A. T. Bell, and D. N. Theodorou, “Dynamics of Long n-Alkanes in Silicalite: A Hierarchical Simulation Approach,” J. Phys. Chem., 100, 7155 1996
128. Marks, J. D., H. R. Hoogenboom, A. D. Griffiths, and G. Winter, “Minireview: Molecular Evolution of Proteins on Filamentous Phage,” J. Biol. Chem., 267, 16007 1992
129. Maroudas, D., and R. A. Brown, “Calculation of Thermodynamic and Transport Properties of Intrinsic Point Defects in Silicon,” Phys. Rë. B, 47, 15562 1993
130. Marques, C. M., and G. H. Fredrickson, “Rigid Gaussian Chains I}The Scattering Function,” J. Phys. II France, 7, 1805 1997
131. Martin, J. I., Z.-G. Wang, and M. Schick, “Effects of Polymer Brush Self-Assembly on Spreading and Thin Film Stability,” Langmuir, 12, 4950 1996
132. Matsen, M. W., and F. S. Bates, “Unifying Weak- and Strong-Segregation Block Copolymer Theories,” Macromol., 29, 1091 1996
133. Meier, W. M., and D. H. Olson, Atlas of Zeolite Structure Types, Elsevier, Boston, http:rrwww-iza-sc.csb.yale.edurIZA-SCrAtlasr AtlasHome.html 1996
134. Meng, B., and W. H. Weinberg, “Monte Carlo Simulations of Temperature Programmed Desorption Spectra,” J. Chem. Phys., 100, 5280 1994
135. Meng, B., and W. H. Weinberg, “Theoretical and Simulation Studies of Recombinative Temperature Programmed Desorption,” J. Chem. Phys., 102, 1003 1995
136. Meng, B., and W. H. Weinberg, “Dynamical Monte Carlo Studies of Molecular Beam Epitaxial Growth Models: Interfacial Scaling and Morphology,” Surf. Sci., 364, 151 1996
137. Milosavljević, A., S. Savković, R. Crkvenjakov, D. Salbego, H. Serrato, H. Kreuzer, A. Gemmell, S. Batus, D. Grujić, S. Carnahan, T. Paunesku, and J. Tepavčević, “DNA Sequence Recognition by Hybridization to Short Oligomers: Experimental Verification of the Method on the E. coli Genome,” Genomics, 37, 77 1996
138. Mitragotri, S., D. A. Edwards, D. Blankschtein, and R. Langer, “A Mechanistic Study of Ultrasonically-Enhanced Transdermal Drug Delivery,” J. Pharm. Sci., 84, 697 1995
139. Mosler, A. B., and E. S. G. Shaqfeh, “The Conformation Change of Model Polymers in Stochastic Flow Fields: Flow through Fixed Beds,” Phys. Fluids, 9, 1222 1997
140. Mulhern, G. T., J. S. Bader, and J. M. Rothberg, “Novel Microfabricated and Liquid-Phase Techniques for DNA Sequencing and Fragment Analysis,” Abs. Pap. Amer. Chem. Soc., 212, 157 1996
141. Müller, E. A., L. F. Rull, L. F. Vega, and K. E. Gubbins, “Adsorption of Water on Activated Carbons: A Molecular Simulation Study,” J. Phys. Chem., 100, 1189 1996
142. Mundy, C. J., J. I. Siepmann, and M. L. Klein, “Decane under Shear: A Molecular Dynamics Study using Reversible NVT-SLLOD and NPT-SLLOD Algorithms,” J. Chem. Phys., 103, 10192 1995
143. Mundy, C. J., M. L. Klein, and J. I. Siepmann, “Determination of the Pressure-Viscosity Coefficient of Decane by Molecular Simulation,” J. Phys. Chem., 100, 16779 1996
144. Nenoff, T. M., W. T. A. Harrison, G. D. Stucky, J. M. Nicol, and J. M. Newsam, “The Crystal-Structure of a New Sodium Zinc Arsenate Phase Solved by Simulated Annealing,” Zeolites, 13, 506 1993
145. Newsam, J. M., M. W. Deem, and C. M. Freeman, “Direct Space Methods of Structure Solution from Powder Diffraction Data,” in Accuracy in Powder Diffraction II (NIST Special Publication), E. Prince, J. K. Stalick, and R. J. Hill, eds., National Institute of Standards and Technology, Bethesda, MD 1992
146. Nosho, B. Z., V. Bressler-Hill, S. Varma, and W. H. Weinberg, “Effects of Strain on Island Scaling Studied by Monte Carlo Simulations,” Surf. Sci., 364, 164 1996
147. Panagiotopoulos, A. Z., “Direct Determination of Phase Coexistence Properties of Fluids by Monte-Carlo Simulation in a New Ensemble,” Mol. Phys., 61, 813 1987
148. Panagiotopoulos, A. Z., “Direct Determination of Fluid Phase Equilibria by Simulation in the Gibbs Ensemble: A Review,” Mol. Simulation, 9, 1 1992a
149. Panagiotopoulos, A. Z., “Molecular Simulation of Phase Equilibria: Simple, Ionic and Polymeric Fluids,” Fluid Phase Equil., 76, 97 1992b
150. Pant, P. V. K., and D. N. Theodorou, “Variable Connectivity Method for the Atomistic Monte Carlo Simulation of Polydisperse Polymer Melts,,” Macromol., 28, 7224 1995
151. Parisi, G., Frontiers in Physics: Statistical Field Theory, Vol. 66, Addison-Wesley, Redwood City, CA, p. 343 1988
152. Park, J.-M., and M. W. Deem, “Disorder-Induced Anomalous Kinetics in the AqAª0/ Reaction,” Phys. Rë. E, 57, 3618 1998a
153. Park, J.-M., and M. W. Deem, “Ionic Reactions in Two Dimensions with Disorder,” Phys. Rë. E, 58, 1487 1998b
154. Parola, A., and L. Reatto, “Hierarchical Reference Theory of Fluids and the Critical Point,” Phys. Rë. A, 31, 3309 1985
155. Patten, P. A., R. J. Howard, and W. P. C. Stemmer, “Applications of DNA Shuffling to Pharmaceuticals and Vaccines,” Curr. Opin. Biotech., 8, 724 1997
156. Paulaitis, M. E., “Molecular Thermodynamics of Hydrophobic Effects,” Curr. Opin. Coll. Interf. Sci., 2, 315 1997
157. Pozhar, L. A., and K. E. Gubbins, “Dense Inhomogeneous Fluids: Functional Perturbation Theory, the Generalized Langevin Equation, and Kinetic Theory,” J. Chem. Phys., 94, 1367 1991
158. Pozhar, L. A., and K. E. Gubbins, “Transport Theory of Dense, Strongly Inhomogeneous Fluids,” J. Chem. Phys., 99, 8970 1993
159. Pratt, L. R., and D. Chandler, “Theory of the Hydrophobic Effect,” J. Chem. Phys., 67, 3683 1977
160. Qi, S., and Z.-G. Wang, “Kinetic Pathways of Order-Disorder and Order-Order Transitions in Weakly Segregated Microstructured Systems,” Phys. Rë. Lett., 76, 1679 1996
161. Qi, S., and Z.-G. Wang, “Kinetics of Phase Transitions in Weakly Segregated Block Copolymers: Pseudostable and Transient States,” Phys. Rë. E, 55, 1682 1997
162. Qiu, X., and Z.-G. Wang, “Competing Adsorption and Micellization of Diblock Copolymers: Effects of Colloidal Sizes,” J. Coll. Interf. Sci., 167, 294 1994
163. Raut, J. S., and K. A. Fichthorn, “Diffusion Mechanisms of n-Butane on Pt111. and Cu001.: Unique Molecular Features,” J. Vac. Sci. Technol. A, 15, 1542 1997
164. Rosenbaum, D. F., and C. F. Zukoski, “Protein Interactions and Crystallization,” J. Cryst. Growth, 169, 752 1996
165. Rosenbaum, D. F., P. C. Zamora, and C. F. Zukoski, “Phase-Behavior of Small Attractive Colloidal Particles,” Phys. Rë. Lett., 76, 150 1996
166. Ruiz-Montero, M. J., D. Frenkel, and J. J. Brey, “Efficient Schemes to Compute Diffusive Barrier Crossing Rates,” Mol. Phys., 90, 925 1997
167. Runnebaum, R. C., and E. J. Maginn, “Molecular Dynamics Simulations of Alkanes in the Zeolite Silicalite: Evidence for Resonant Diffusion Effects,” J. Phys. Chem., 101, 6394 1997
168. Rutgers, M. A., J.-Z. Xue, E. Herbolzheimer, W. B. Russel, and P. M. Chaikin, “Crystalline Fluidized Beds,” Phys. Rë. E, 51, 4674 1995
169. Samuelson, S., A. Hughes, and G. J. Martyna, “Solvent, Force Field, Temperature and Quantum Effects on the Folding Free Energy Surface of Blocked Alanine Tripeptide,” J. Chim. Phys., 94, 1503 1997
170. Sassi, A. P., H. W. Blanch, and J. M. Prausnitz, “Phase Equilibria for Aqueous ProteinrPolyelectrolyte Gel Systems,” AIChE J., 42, 2335 1996
171. Schweizer, K. S., and J. G. Curro, “Integral-Equation Theories of the Structure, Thermodynamics, and Phase-Transitions of Polymer Fluids,” Ad̈ Chem. Phys., 98, 1 1997
172. Segarra, E. I., and E. D. Glandt, “Model Microporous Carbons: Microstructure, Surface Polarity and Gas Adsorption,” Chem. Eng. Sci., 49, 2953 1994
173. Shen, V., K. Watanabe, and A. T. Bell, “Theoretical Analysis of the Thermodynamics of ZSM-11 Zeolite Synthesis,” J. Phys. Chem. B, 101, 2207 1997
174. Sheng, Y.-J., A. Z. Panagiotopoulos, and S. K. Kumar, “Effect of Chain Stiffness on Polymer Phase Behavior,” Macromol., 29, 4444 1996
175. Siepmann, J. I., and I. R. McDonald, “Monte Carlo Simulations of Mixed Monolayers,” Mol. Phys., 75, 255 1992
176. Sivestrelli, P. L., A. Alavi, M. Parrinello, and D. Frenkel, “Structural, Dynamical, Electronic, and Bonding Properties of Laser-Heated Silicon: An ab initio Molecular-Dynamics Study,” Phys. Rë. B, 56, 3806 1997
177. Sliwinska-Bartkowiak, M., S. L. Sowers, and K. E. Gubbins, “Liquid-Liquid Phase Equilibria in Porous Materials,” Langmuir, 13, 1182 1997
178. Smit, B., “Molecular Simulation of Thermodynamic Properties: From Argon to Long-Chain Paraffins,” Ind. Eng. Chem. Res., 34, 4166 1995
179. Smit, B., “Computational Physics in Petrochemical Industry,” Physica Scripta, T66, 80 1996a
180. Smit, B., “Molecular Simulations of Fluid Phase Equilibria,” Fluid Phase Equil., 116, 249 1996b
181. Smit, B., and T. L. M. Maesen, “Commensurate ‘Freezing’ of Alkanes in the Channels of a Zeolite,” Nature, 374, 42 1995
182. Smit, B., A. G. Schlijper, L. A. M. Rupert, and N. M. van Os, “Effects of Chain Length of Surfactants on the Interfacial Tension: Molecular Dynamics Simulations and Experiments,” J. Phys. Chem., 94, 6933 1990
183. Smit, B., S. Karaborni, and J. I. Siepmann, “Computer Simulations of Vapor-Liquid Phase Equilibria of n-Alkanes,” J. Chem. Phys., 102, 2126 1995
184. Smith, W. R., and B. Triska, “The Reaction Ensemble Method for the Computer Simulation of Chemical and Phase Equilibria I. Theory and Basic Examples,” J. Chem. Phys., 100, 3019 1994
185. Snurr, R. Q., and J. Kärger, “Molecular Simulations and NMR Measurements of Binary Diffusion in Zeolites,” J. Phys. Chem., 101, 6469 1997
186. Snurr, R. Q., A. T. Bell, and D. N. Theodorou, “Investigation of the Dynamics of Benzene in Silicalite Using Transition-State Theory,” J. Phys. Chem., 98, 11948 1994a
187. Snurr, R. Q., A. T. Bell, and D. N. Theodorou, “A Hierarchical AtomisticrLattice Simulation Approach for the Prediction of Adsorption Thermodynamics of Benzene in Silicalite,” J. Phys. Chem., 98, 5111 1994b
188. Speedy, R. J., and P. G. Debenedetti, “The Distribution of Tetravalent Network Glasses,” Mol. Phys., 88, 1293 1996
189. Spyriouni, T., I. G. Economou, and D. N. Theodorou, “Thermodynamics of Chain Fluids from Atomistic Simulation}A Test of the Chain Increment Method for Chemical-Potential,” Macromol., 30, 4744 1997
190. Srebnik, S., A. K. Chakraborty, and E. I. Shakhnovich, “Adsorption-Freezing Transition for Random Heteropolymers near Disordered 2D Manifolds due to Pattern Matching,” Phys. Rë. Lett., 77, 3157 1996
191. Stemmer, W. P. C., “Rapid Evolution of Protein inïitro by DNA Shuffling,” Nature, 370, 389 1994
192. Stemmer, W. P. C., “Searching Sequence Space,” Biotechnol., 13, 549 1995
193. Suzuki, T., K. Kaneko, and K. E. Gubbins, “Pore Width-Sensitive Filling Mechanism for CCl4 in a Graphitic Micropore by Computer Simulation,” Langmuir, 13, 2545 1997
194. ten Wolde, P. R., and D. Frenkel, “Enhancement of Protein Crystal Nucleation by Critical Density Fluctuations,” Science, 277, 1975 1997
195. Thompson, A. P., and E. D. Glandt, “Polymers in Random Porous Materials: Structure, Thermodynamics, and Concentration Effects,” Macromol., 29, 4314 1996
196. Thompson, P. A., and S. M. Troian, “A General Boundary Condition for Liquid Flow at Solid Surfaces,” Nature, 389, 360 1997
197. Tobias, D. J., G. J. Martyna, and M. L. Klein, “Molecular Dynamics Simulations of a Protein in the Canonical Ensemble,” J. Phys. Chem., 97, 12959 1993
198. Treacy, M. M. J., J. M. Newsam, and M. W. Deem, “A General Recursion Method for Calculating Diffracted Intensities from Crystals Containing Planar Faults,” Proc. Roy. Soc. A (London), 433, 499 1991
199. Trout, B. L., A. K. Chakroborty, and A. T. Bell, “Analysis of the Thermochemistry of NOx Decomposition over CuZSM-5 Based on Quantum Chemical and Statistical Mechanical Calculations,” J. Phys. Chem., 100, 17582 1996
200. Trout, B. L., A. K. Chakraborty, and A. T. Bell, “Diffusion and Reaction in ZSM-5 Studied by Dynamic Monte Carlo,” Chem. Eng. Sci., 52, 2265 1997
201. Tuckerman, M., B. J. Berne, and G. J. Martyna, “Reversible Multiple Time Scale Molecular-Dynamics,” J. Chem. Phys., 97, 1990 1992
202. van Leeuwen, M. E., and B. Smit, “Molecular Simulation of the Vapor-Liquid Coexistence Curve of Methanol,” J. Phys. Chem., 99, 1831 1995
203. Vandover, R. B., L. D. Schneedmeyer, and R. M. Fleming, “Discovery of a Useful Thin-Film Dielectric Using a Composition-Spread Approach,” Nature, 392, 162 1998
204. Vaughan, D. E. W., in preparation 1998
205. Vega, L. F., A. Z. Panagiotopoulos, and K. E. Gubbins, “Chemical Potentials and Adsorption Isotherms of Polymers Confined between Parallel Plates,” Chem. Eng. Sci., 49, 2921 1994
206. Wang, Z.-G., “Response and Instabilities of the Lamellar Phase of Diblock Copolymers under Uniaxial Stress,” J. Chem. Phys., 100, 2298 1994
207. White, J. A., and S. Zhang, “Renormalization Group Theory of Nonuniversal Thermal Properties of Fluids,” J. Chem. Phys., 103, 1922 1995
208. Xu, Z., R. Khare, J. J. de Pablo, and S. Kim, “On the Calculation of Transport Properties of Polymer Melts from Nonequilibrium Molecular Dynamics,” J. Chem. Phys., 106, 8285 1997
209. Zachariah, M. R., M. J. Carrier, and E. Blaisten-Barojas, “Properties of Silicon Nanoparticles: A Molecular Dynamics Study,” J. Phys. Chem., 100, 14856 1996
210. Zhang, J.-H., G. Dawes, and W. P. C. Stemmer, “Directed Evolution of a Fucosidase from a Galactosidase by DNA Shuffling and Screening,” Proc. Nat. Acad. Sci. USA, 94, 4504 1997
211. Zhao, H., L. Giver, Z. Shao, J. A. Affholter, and F. H. Arnold, “Molecular Evolution by Staggered Extension Process StEP. in ïtro Recombination,” Nature Biotech., 16, 258 1998
212. Zheng, W., and Z.-G. Wang, “Morphology of ABC Triblock Copolymers,” Macromol., 28, 7215 1995
213. Zhou, S. J., D. L. Preston, P. S. Lomdahl, and D. M. Beazley, “Large-Scale Molecular-Dynamics Simulations of Dislocation Intersection in Copper,” Science, 279, 1525 1998