On the application of classical molecular simulations of adsorption in metal–organic frameworks

Metal-Organic Frameworks: Materials Modeling Towards Potential Engineering Applications

Volumn , Issue , 2015, Pages 53-112

  Dubbeldam, David ^a   Walton, Krista S ^b  

^a UNIVERSITY OF AMSTERDAM   (Netherlands)

^b Georgia Institute of Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENGINEERING; MATERIALS;

MOLECULAR SIMULATIONS;

INDUSTRIAL ENGINEERING;

EID: 84946854866     PISSN: None     EISSN: None     Source Type: Book    
DOI: None     Document Type: Chapter

References (149)

1. Adamson, A., Gast, A. (1997). Physical Chemistry of Surfaces, 6th edn. (John Wiley & Sons, New York).
2. Amirjalayer, S., Schmid, R. (2008). Conformational isomerism in the isoreticular metal organic framework family: a force field investigation, J. Phys. Chem. C, 112(38), 14980–14987.
3. Anbia, M., Hoseini, V. (2012). Development of MWCNT@MIL-101 hybrid composite with enhanced adsorption capacity for carbon dioxide, Chem. Eng. J., 191, 326–330.
4. Bae, Y., Dubbeldam, D., Nelson, A., Walton, K., Hupp, J., Snurr, R. (2009). Strategies for characterization of large-pore metal-organic frameworks by combined experimental and computational methods, Chem. Mater., 21, 4768–4777.
5. Bae, Y., Snurr, R. (2011). Development and evaluation of porous materials for carbon dioxide separation and capture, Angew. Chem., Int. Ed., 50(49), 11586–11596.
6. Ban, S., Vlugt, T. (2009). Zeolite microporosity studied by molecular simulation, Mol. Simulat., 35(12–13), 1105–1115.
7. Bárci, P., Guimarães, D., Mendes, P., Silva, J., Guillerm, V., Chevreau, H., Serre, C., Rodrigues, A. (2011). Reverse shape selectivity in the adsorption of hexane and xylene isomers in MOF UiO-66, Microporous Mesoporous Mater., 139(1–3), 67–73.
8. Bloch, E., Queen, W., Krishna, R., Zadrozny, J., Brown, C., Long, J. (2012). Hydrocarbon separations in a metal-organic framework with open iron(II) coordination sites, Science, 335, 1606–1610.
9. Brunauer, S., Emmett, P., Teller, E. (1938). Adsorption of gases in multimolecular layers, J. Am. Chem. Soc., 60(2), 309–319.
10. Bulirsch, R., Stoer, J. (1966). Numerical treatment of ordinary differential equations by extrapolation methods, Numer. Math., 8(1), 1–14.
11. Calero, S., Smit, B., Krishna, R. (2001). Separation of linear, mono-methyl and di-methyl alkanes in the 5-7 carbon atom range by exploiting configurational entropy effects during sorption on silicalite-1, Phys. Chem. Chem. Phys., 3(19), 4390–4398.
12. Caskey, S., Matzger, A. (2009). Selected applications of metal-organic frameworks in sustainable energy technologies, Mater. Matter, 4, 111–115.
13. Cheng, L., Yang, R. (1994). Improved Horvath-Kawazoe equations including spherical pore models for calculating micropore size distribution, Chem. Eng. Sci., 49(16), 2599–2609.
14. Chmelik, C., Karger, J., Wiebcke, M., Caro, J., van Baten, J., Krishna, R. (2009). Adsorption and diffusion of alkanes in CuBTC crystals investigated using infra-red microscopy and molecular simulations, Microporous Mesoporous Mater., 117(1–2), 22–32.
15. 3]n, Science, 283(5405), 1148–1150.
16. Condon, J. (2006). Surface Area and Porosity Determinations by Physisorption: Measurements and Theory (Elsevier Science, Amsterdam).
17. Connolly, M. (1983). Solvent-accessible surfaces of proteins and nucleicacids, Science, 221(4612), 709–713.
18. Coolidge, A. (1934). Adsorption at high pressures. I, J. Am. Chem. Soc., 56(3), 554–561.
19. Côté, A. P., Benin, A. I., Ockwig, N. W., O’Keeffe, M., Matzger, A. J., Yaghi, O. M. (2005). Porous, crystalline, covalent organic frameworks, Science, 310(5751), 1166–1170.
20. D’Alessandro, D., Smit, B., Long, J. (2010). Carbon dioxide capture: prospects for new materials, Angew. Chem., Int. Ed., 49(35), 6058–6082.
21. Demontis, P., Suffritti, G. (1994a). Molecular-dynamics investigation of the diffusion of methane in a cubic symmetry zeolite of type-ZK4, Chem. Phys. Lett., 223(4), 355–362.
22. Demontis, P., Suffritti, G. (1994b). Molecular-dynamics simulations of diffusion in a cubic symmetry zeolite, Stud. Surf. Sci. Catal., 84, 2107–2113.
23. Demontis, P., Suffritti, G. (2009). A comment on the flexibility of framework in molecular dynamics simulations of zeolites, Micropor. Mesopor. Mat., 125(1–2), 160–168.
24. Demontis, P., Suffritti, G., Quartieri, S., Fois, E., Gamba, A. (1987). Molecular dynamics studies on zeolites. II. A simple-model for silicates applied to anhydrous natrolite, Zeolites, 7(6), 522–527.
25. Demontis, P., Suffritti, G., Quartieri, S., Fois, E., Gamba, A. (1988). Molecular dynamics on zeolites. III. Dehydrated zeolite-A, J. Phys. Chem., 92(4), 867-871.
26. Dietzel, P., Besikiotis, V., Blom, R. (2009). Application of metal-organic frameworks with coordinatively unsaturated metal sites in storage and separation of methane and carbon dioxide, J. Mater. Chem., 19(39), 7362–7370.
27. Do, D. (2003). Pore characterization of carbonaceous materials by DFT and GCMC simulations: a review, Adsorp. Sci. Tech., 21(5), 389–423.
28. Doran, P. (2012). Bioprocess Engineering Principles, 2nd edn. (Academic Press, London).
29. Dubbeldam, D., Calero, S., Maesen, T., Smit, B. (2003). Understanding the window effect in zeolite catalysis, Angew. Chem. Int. Ed., 42(31), 3624–3626.
30. Dubbeldam, D., Frost, H., Walton, K., Snurr, R. (2007a). Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1, Fluid Phase Equilib., 261(1), 152–161.
31. Dubbeldam, D., Frost, H., Walton, K., Snurr, R. (2007b). Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1, Fluid Phase Equilib., 261(1–2), 152–161.
32. Dubbeldam, D., Galvin, C., Walton, K., Ellis, D., Snurr, R. (2008). Separation and molecular-level segregation of complex alkane mixtures in metalorganic frameworks, J. Am. Chem. Soc., 130(33), 10884–10885.
33. Dubbeldam, D., Krishna, R., Calero, S., Yazaydin, A. (2012). In silico screening of ordered crystalline nanoporous adsorbents for separation of alkane isomers, Angew. Chem., Int. Ed., 51, 11867–11871.
34. Dubbeldam, D., Walton, K., Ellis, D., Snurr, R. (2007). Exceptional negative thermal expansion in isoreticular metal-organic frameworks, Angew. Chem., Int. Ed., 46(24), 4496–4499.
35. Duren, T., Millange, F., Férey, G., Walton, K., Snurr, R. (2007). Calculating geometric surface areas as a characterization tool for metal-organic frameworks, J. Phys. Chem. C, 111(42), 15350–15356.
36. Duren, T., Sarkisov, L., Yaghi, O., Snurr, R. (2004). Design of new materials for methane storage, Langmuir, 20(7), 2683–2689.
37. Dzubak, A., Lin, L.-C., Kim, J., Swisher, J., Poloni, R., Maximoff, S., Smit, B., Gagliardi, L. (2012). Ab initio carbon capture in open-site metal-organic frameworks, Nat. Chem., 4, 810–816.
38. Eddaoudi, M., Kim, J., Rosi, N., Vodak, D., Wachter, J., O’Keeffe, M., Yaghi, O. (2002). Systematic design of pore size and functionality in isoreticular MOFs and their application in methane storage, Science, 295(5554), 469–472.
39. El-Kaderi, H., Hunt, J., Mendoza-Cortés, J., Côté, A., Taylor, R., O’Keeffe, M., Yaghi, O. (2007). Designed synthesis of 3D covalent organic frameworks, Science, 316(5822), 268–272.
40. Ertoa, A., Lancia, A., Musmarra, D. (2012). Real adsorbed solution theory model for competitive multicomponent liquid adsorption onto granular activated carbon, Microporous Mesoporous Mater., 154, 45–50.
41. Farha, O., Eryazici, I., Jeong, N., Hauser, B., Wilmer, C., Sarjeant, A., Snurr, R., Nguyen, S., Yazaydin, A., Hupp, J. (2012). Metal-organic framework materials with ultrahigh surface areas: is the sky the limit? J. Am. Chem. Soc., 134(36), 15016–15021.
42. Férey, G. (2008). Hybrid porous solids: past, present, future, Chem. Soc. Rev., 37(1), 191–214.
43. Férey, G., Mellot-Draznieks, C., Serre, C., Millange, F., Dutour, J., Surble, S., Margiolaki, I. (2005). A chromium terephthalate-based solid with unusually large pore volumes and surface area, Science, 309, 2040–2042.
44. Férey, G., Serre, C., Devic, T., Maurin, G., Jobic, H., Llewellyn, P., de Weireld, G., Vimont, A., Daturi, M., Chang, J. (2011). Why hybrid porous solids capture greenhouse gases? Chem. Soc. Rev., 40(2), 550–562.
45. Fletcher, A. J., Thomas, K. M., Rosseinsky, M. J. (2005). Flexibility in metalorganic framework materials: Impact on sorption properties, J. Solid State Chem., 178(8), 2491–2510.
46. Ford, D., Dubbeldam, D., Snurr, R. (2009). The effect of framework flexibility on diffusion of smallmolecules in the metal-organic framework IRMOF- 1, Diffus. Fundam. III, 11, 1–8.
47. Ford, D., Dubbeldam, D., Snurr, R., Kunzel, V., Wehring, M., Stallmach, F., Karger, J., Muller, U. (2012). Self-diffusion of chain molecules in the metal-organic framework IRMOF-1: simulation and experiment, J. Phys. Chem. Lett., 3(7), 930–933.
48. Forester, T., Smith, W. (1997). Bluemoon simulations of benzene in silicalite- 1—prediction of free energies and diffusion coefficients, J. Chem. Soc. Faraday. T., 93(17), 3249–3257.
49. Fritzsche, S., Wolfsberg, M., Haberlandt, R., Demontis, P., Suffritti, G., Tilocca, A. (1998). About the influence of lattice vibrations on the diffusion of methane in a cation-free LTA zeolite, Chem. Phys. Lett., 296(3–4), 253–258.
50. Garcia-Sanchez, A., Garcia-Perez, E., Dubbeldam, D., Krishna, R., Calero, S. (2007). A simulation study of alkanes in Linde Type A zeolites, Adsorpt. Sci. Technol., 25(6), 417–427.
51. Gelb, L., Gubbins, K. (1999). Pore size distributions in porous glasses: a computer simulation study, Langmuir, 15(2), 305–308.
52. 2/N2 adsorption using materials screening based on efficient assignment of atomic point charges, J. Am. Chem. Soc., 134(9), 4313–4323.
53. 2separation, Acs. Comb. Sci., 14(4), 263–267.
54. He, Y., Krishna, R., Chen, B. (2012).Metal-organic frameworks with potential for energy-efficient adsorptive separation of light hydrocarbons, Energy Environ. Sci., 5, 9107–9120.
55. Herm, Z., Swisher, J., Smit, B., Krishna, R., Long, J. (2011). Metal-organic frameworks as adsorbents for hydrogen purification and precombustion carbon dioxide capture, J. Am. Chem. Soc., 133(15), 5664–5667.
56. Hill, J., Sauer, J. (1994). Molecular mechanics potential for silica and zeolite catalysts based on ab-initio calculations. I. Dense and microporous silica, J. Phys. Chem., 98(4), 1238–1244.
57. Hill, J., Sauer, J. (1995). Molecular mechanics potential for silica and zeolite catalysts based on ab-initio calculations. II. Aluminosilicates, J. Phys. Chem., 99(23), 9536–9550.
58. Horvath, G., Kawazoe, K. (1983). Method for the calculation of effective pore size distribution in molecular sieve carbon, J. Chem. Eng. Japan, 16, 470–475.
59. 2capture: what are learned from molecular simulations, in O. Ortiz and L. Ramirez (eds.), Coordination Polymers and Metal Organic Frameworks (Nova Science Publishers), 225–247.
60. Jiang, J. (2012b). Recent development of in silicomolecularmodeling for gas and liquid separations in metal-organic frameworks, Curr. Opin. Chem. Eng., 1(2), 138–144.
61. Kaneko, K. (1994). Determination of pore-size and pore-size distribution. 1. Adsorbents and catalysts, J. Membr. Sci., 96(1–2), 59–89.
62. Karavias, F., Myers, A. (1991). Isosteric heats of multicomponent adsorption–thermodynamics and computer-simulations, Langmuir, 7, 3118–3126.
63. Keller, J., Staudt, R. (2005). Gas Adsorption Equilibria: Experimental Methods and Adsorptive Isotherms (Springer Verlag, Boston).
64. Keskin, S., van Heest, T., Sholl, D. (2010). Can metal-organic framework materials play a useful role in large-scale carbon dioxide separations? ChemSusChem, 3(8), 879–891.
65. Kitagawa, S., Kitaura, R., Noro, S. (2004). Functional porous coordination polymers, Angew. Chem., Int. Ed., 43(18), 2334–2375.
66. Kluson, P., Scaife, S. (2001). Pore size distribution analysis of structure different microporous carbons—theoretical evaluation based on density functional theory and nitrogen and argon experimental adsorption isotherms at 77K, Chem. Biochem. Eng. Q., 15(3), 117–125.
67. Kooijman, H., Taylor, R. (1995). A dynamic nonequilibrium model for dynamic simulation of tray distillation-columns, AIChE J., 41(8), 1852–1863.
68. Kopelevich, D., Chang, H. (2001). Does lattice vibration drive diffusion in zeolites? J. Chem. Phys., 114(8), 3776–3789.
69. Krishna, R. (2000). Diffusion of binary mixtures in microporous materials: overshoot and roll-up phenomena, Int. Comm. Heat Mass Transfer, 27(7), 893–902.
70. 2/CH4/CO gas mixtures at high pressures, Microporous Mesoporous Mater., 156, 217–223.
71. Krishna, R., Baur, R. (2008). Modelling issues in zeolite based separation processes, Sep. Purif. Technol., 33(3), 213–253.
72. Krishna, R., Calero, S., Smit, B. (2002). Investigation of entropy effects during sorption of mixtures of alkanes in MFI zeolite, Chem. Eng. J., 88(1–3), 81–94.
73. Krishna, R., Long, J. (2011). Screeningmetal-organic frameworks by analysis of transient breakthrough of gas mixtures in a fixed bed adsorber, J. Phys. Chem. C, 115(26), 12941–12950.
74. 2/N2 and CH4/N2 separation in zeolites and metal-organic frameworks”, Langmuir, 26(4), 2975–2978.
75. Krishna, R., van Baten, J. (2010b). Comment on “modeling adsorption and self-diffusion of methane in LTA zeolites: the influence of framework flexibility”, J. Phys. Chem. C, 114(41), 18017–18021.
76. Krishna, R., van Baten, J. (2010c). Highlighting a variety of unusual characteristics of adsorption and diffusion in microporous materials induced by clustering of guest molecules, Langmuir, 26(11), 8450–8463.
77. 2, CH4, and Ar in zeolites and metal organic frameworks at suberitical temperatures, Langmuir, 26(6), 3981–3992.
78. Krishna, R., van Baten, J. (2011a). In silico screening of metal-organic frameworks in separation applications, Phys. Chem. Chem. Phys., 13(22), 10593–10616.
79. 2capture, J. Membrane Sci., 377(1–2), 249–260.
80. Krishna, R., van Baten, J. (2011c). A rationalization of the type IV loading dependence in the Karger-Pfeifer classification of self-diffusivities, Microporous Mesoporous Mater., 142(2–3), 745–748.
81. Lachet, V., Boutin, A., Tavitian, B., Fuchs, A. (1997). Grand canonical Monte Carlo simulations of adsorption of mixtures of xylene molecules in faujasite zeolites, Faraday Discuss., 106, 307–323.
82. Lachet, V., Boutin, A., Tavitian, B., Fuchs, A. (1998). Computational study of p-xylene/m-xylene mixtures adsorbed in NaY zeolite, J. Phys. Chem. B, 102(46), 9224–9233.
83. Lachet, V., Boutin, A., Tavitian, B., Fuchs, A. (1999). Molecular simulation of p-xylene andm-xylene adsorption in Y zeolites. Single components and binary mixtures study, Langmuir, 15(25), 8678–8685.
84. Lastoskie, C., Gubbins, K., Quirke, N. (1993). Pore size distribution analysis of microporous carbons: a density functional theory approach, J. Phys. Chem., 97, 4786–4796.
85. LeVan, M. and Carta, G. (2008). Adsorption and ion exchange, in R. Perry and D. Green (eds.), Perry’s Chemical Engineers’ Handbook (McGraw- Hill, New York).
86. Li, H., Eddaoudi, M., O’Keeffe, M., Yaghi, O. (1999). Design and synthesis of an exceptionally stable and highly porous metal-organic framework, Nature, 402(6759), 276–279.
87. Li, J., Ma, Y., McCarthy, M., Sculley, J., Yu, J., Jeong, H., Balbuena, P., Zhou, H. (2011). Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks, Coordin. Chem. Rev., 255(15–16), 1791–1823.
88. Lin, L.-C., Berger, A., Martin, R., Kim, J., Swisher, J., Jariwala, K., Rycroft, C., Bhown, A., Deem, M., Haranczyk, M., Smit, B. (2012). In silico screening of carbon-capture materials, Nat. Mater., 11(7), 633–641.
89. Long, J., Yaghi, O. (2009). The pervasive chemistry of metal-organic frameworks, Chem. Soc. Rev., 38(5), 1213–1214.
90. Low, J., Benin, A., Jakubczak, P., Abrahamian, J., Faheem, S., Willis, R. (2009). Virtual high throughput screening confirmed experimentally: porous coordination polymer hydration, J. Am. Chem. Soc., 131(43), 15834–15842.
91. Malbrunot, P., Vidal, D., Chahine, R., Bose, T. (1997). Adsorbent helium density measurement and its effect on adsorption isotherms at high pressure, Langmuir, 13, 539–544.
92. Mayo, S., Olafson, B., Goddard, W. (1990). DREIDING: a generic force field for molecular simulations, J. Phys. Chem., 94(26), 8897–8909.
93. McBain, J. (1932). The Sorption of Gases and Vapours by Solids (George Routledge & Sons, London).
94. Mertens, F. (2009). Determination of absolute adsorption in highly ordered porous media, Surf. Sc., 603(10-12), 1979–1984.
95. Michelsen, M. (1976). An efficient general purpose method for the intergration of stiff ordinary differential equations, AIChE J., 22(3), 594–597.
96. Mueller, U., Schubert, M., Teich, F., Puetter, H., Schierle-Arndt, K., Pastre, J. (2006). Metal-organic frameworks—prospective industrial applications, J. Mater. Chem., 16(7), 626–636.
97. Myers, A., Monson, P. (2002). Adsorption in porous materials at high pressure: Theory and experiment, Langmuir, 18(26), 10261–10273.
98. Myers, A., Prausnitz, J. (1965). Thermodynamics of mixed-gas adsorption, AIChE J., 11(1), 121.
99. Neimark, A., Lin, Y., Ravikovitch, P., Thommes, M. (2009). Quenched solid density functional theory and pore size analysis of micro-mesoporous carbons, Carbon, 47(7), 1617–1628.
100. Neimark, A., Ravikovitch, P. (1997). Calibration of pore volume in adsorption experiments and theoretical models, Langmuir, 13, 5148–5160.
101. Nicholas, J., Hopfinger, A., Trouw, F., Iton, L. (1991). Molecular modeling of zeolite structure. Structure and dynamics of silica sodalite and silicate force-field, J. Am. Chem. Soc., 113(13), 4792–4800.
102. Park, K., Ni, Z., Côté, A., Choi, J., Huang, R., Uribe-Romo, F., Chae, H., O’Keeffe, M., Yaghi, O. (2006). Exceptional chemical and thermal stability of zeolitic imidazolate frameworks, P. Natl. Acad. Sci. USA, 103(27), 10186–10191.
103. Parra, J., de Sousa, J., Bansal, R., Pis, J., Pajares, J. (1995). Characterization of activated carbons by the BET equation—an alternative approach, Adsorpt. Sci. Technol., 12, 51–65.
104. Potoff, J., Siepmann, J. (2001). Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen, AIChE J., 47(7), 1676–1682.
105. Reed, D., Ehrlich, G. (1981). Surface diffusivity and the time correlation of concentration fluctuations, Surf. Sci., 105(2–3), 603–628.
106. Robson, R. (2008). Design and its limitations in the construction of bi- and poly-nuclear coordination complexes and coordination polymers (aka MOFs): a personal view, Dalton Trans., 38, 5113–5131.
107. Rouquerol, J., Llewellyn, P., Rouquerol, F. (2007). Is the BET equation applicable to microporous adsorbents? Stud. Surf. Sci. Catal., 160, 49–56.
108. Rowsell, J., Millward, A., Park, K., Yaghi, O. (2004). Hydrogen sorption in functionalized metal-organic frameworks, J. Am. Chem. Soc., 126, 5666–5667.
109. Ruthven, D. (1984). Principles of Adsorption & Adsorption Processes (John Wiley & Sons, New York).
110. Ruthven, D., Farooq, S. and Knaebel, K. (1994). Pressure Swing Adsorption (JohnWiley & Sons, New Jersey).
111. Saito, A., Foley, H. (1991). Curvature and parametric sensitivity in models for adsorption in micropores, AIChE J., 37, 429–436.
112. Sakurovs, R., Day, S., Weir, R. (2009). Causes and consequences of errors in determining sorption capacity of coals for carbon dioxide at high pressure, Int. J. Coal. Geol., 77(1–2), 16–22.
113. Sarkisov, L. (2012). Accessible surface area of porous materials: Understanding theoretical limits, Adv. Mat., 24(23), 3130–3133.
114. Sarkisov, L., Harrison, A. (2011). Computational structure characterisation tools in application to ordered and disordered porous materials, Mol. Phys., 37(15), 1248–1257.
115. Schnobrich, J., Koh, K., Sura, K., Matzger, A. (2010). A framework for predicting surface areas in microporous coordination polymers, Langmuir, 26(8), 5808–5814.
116. Schoenecker, P., Carson, C., Jasuja, H., Flemming, C., Walton, K. (2012). Effect ofwater adsorption on retention of structure and surface area ofmetalorganic frameworks, Ind. Eng. Chem. Res., 51(18), 6513–6519.
117. Schroeder, W., Martin, K., Lorensen, B. (1996). The Visualization Toolkit: An Object-Oriented Approach to 3D Graphics, 4th edn. (Kitware, Inc., Clifton Park, New York, USA).
118. Seehamart, K., Nanok, T., Karger, J., Chmelik, C., Krishna, R., Fritzsche, S. (2010). Investigating the reasons for the significant influence of lattice flexibility on self-diffusivity of ethane in Zn(tbip), Microporous Mesoporous Mater., 130(1–3), 92–96.
119. Serre, C., Millange, F., Thouvenot, C., Noguès, M., Marsolier, G., Loüer, D., Férey, G. (2002). Very large breathing effect in the first nanoporous chromium(III)-based solids: MIL-53 or Cr(III)(OH) x [O(2)C-C(6)H(4)- CO(2)] x [HO(2)C-C(6)H(4)-CO(2)H](x) x H(2)O(y), J. Am. Chem. Soc., 124(45), 13519–13526.
120. Severson, B., Snurr, R. (2007). Monte Carlo simulation of n-alkane adsorption isotherms in carbon slit pores, J. Chem. Phys., 126(13), 134708.
121. Shrake, A., Rupley, J. (1973). Environment and exposure to solvent of protein atoms. Lysozyme and insulin, J. Mol. Biol., 79(2), 351–371.
122. Snurr, R., Bell, A., Theodorou, D. (1993). Prediction of adsorption of aromatic-hydrocarbons in silicalite from grand-canonical Monte-Carlo simulations with biased insertions, J. Phys. Chem., 97(51), 13742–13752.
123. Snurr, R., Hupp, J., Nguyen, S. (2004). Prospects for nanoporous metalorganic materials in advanced separations processes, AIChE J., 50(6), 1090–1095.
124. Steffan, D., Akgerman, A. (2001). Thermodynamic modeling of binary and ternary adsorption on silica gel, AIChE J., 47(5), 1234–1246.
125. Surble, S., Millange, F., Serre, C., Duren, T., Latroche, M., Bourrelly, S., Llewellyn, P., Férey, G. (2006). Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1, J. Am. Chem. Soc., 128(46), 14889–14896.
126. Talu, O., Myers, A. (2001). Molecular simulation of adsorption: Gibbs dividing surface and comparison with experiment, AIChE. J., 47(5), 1160–1168.
127. Telfer, S. (2010).What are these things called MOFs? Chem. N. Z., 74, 9–14.
128. Van den Broeke, L., Krishna, R. (1995). Experimental verification of the Maxwell-Stefan theory for micropore diffusion, Chem. Eng. Sci., 50(16), 2507–2522.
129. van Koningsveld, H., van Bekkum, H., Jansen, J. (1987). On the location and disorder of the tetrapropylammonium (TPA) ion in zeolite ZSM-5 with improved framework accuracy, Acta Cryst. B, 43, 127–132.
130. Vlugt, T. (2000). Adsorption and diffusion in zeolites: a computational study, Ph.D. thesis, University of Amsterdam.
131. Vlugt, T., Garcia-Perez, E., Dubbeldam, D., Ban, S., Calero, S. (2008). Computing the heat of adsorption using molecular simulations: the effect of strong coulombic interactions, J. Chem. Theory. Comput., 4(7), 1107–1118.
132. Vlugt, T., Krishna, R., Smit, B. (1999). Molecular simulations of adsorption isotherms for linear and branched alkanes and their mixtures in silicalite, J. Phys. Chem. B, 103, 1102–1118.
133. Vlugt, T., Schenk, M. (2002). Influence of framework flexibility on the adsorption properties of hydrocarbons in the zeolite silicalite, J. Phys. Chem. B, 106, 12757–12763.
134. Vlugt, T., Zhu, W., Kapteijn, F., Moulijn, J., Smit, B., Krishna, R. (1998). Adsorption of linear and branched alkanes in the silicalite-1, J. Am. Chem. Soc., 120(22), 5599–5600.
135. 2adsorption in Y and X zeolites modified by alkalimetal cation exchange, Mircrop. Mesopor. Mat., 91(1- 3), 78–84.
136. Walton, K., LeVan, M. (2003). Consistency of energy and material balances for bidisperse particles in fixed-bed adsorption and related applications, Ind. Eng. Chem. Res., 42(26), 6938–6948.
137. 2recovery: experimental and theoretical investigations of a temperature swing compression process, Sep. Sci. Tech., 41(3), 485–500.
138. Walton, K., Millward, A., Dubbeldam, D., Frost, H., Low, J., Yaghi, O., Snurr, R. (2008). Understanding inflections and steps in carbon dioxide adsorption isotherms in metal-organic frameworks, J. Am. Chem. Soc., 130(2), 406–407.
139. Walton, K., Snurr, R. (2007). Applicability of the BETmethod for determining surface areas of metal-organic frameworks, J. Am. Chem. Soc., 129, 8552–8556.
140. Wilmer, C., Leaf, M., Lee, C., Farha, O., Hauser, B., Hupp, J., Snurr, R. (2012). Large-scale screening of hypothetical metal-organic frameworks, Nat. Chem., 4(2), 83–89.
141. Wilmer, C., Snurr, R. (2011). Towards rapid computational screening of metal-organic frameworks for carbon dioxide capture: calculation of framework charges via charge equilibration, Chem. Eng. J., 171(3), 775–781.
142. Wolf, R., Lee, M., Davis, R., Fay, P., Ray, J. (1993). Pressure-composition isotherms for palladium hydride, Phys. Rev. B, 48(17), 12415–12418.
143. Wu, D., Wang, C., Liu, B., Liu, D., Yang, Q., Zhong, C. (2012a). Large-scale computational screening of metal-organic frameworks for CH4/H2 separation, AIChE J., 58(7), 2078–2084.
144. Wu, H., Yao, K., Zhu, Y., Li, B., Shi, Z., Krishna, R. (2012b). Cu-TDPAT, an rht-type dual-functional metal–organic framework offering significant potential for use in H2 and natural gas purification processes operating at high pressures, J. Phys. Chem. C, 116, 16609–16618.
145. Yaghi, O., O’Keeffe, M., Ockwig, N., Chae, H., Eddaoudi, M., Kim, J. (2003). Reticular synthesis and the design of new materials, Nature, 423(6941), 705–714.
146. Yang, R. (1987). Gas Separation by Adsorption Processes (Imperial College Press, London).
147. Yang, R. (2003). Adsorbents: Fundamentals and Applications (John Wiley & Sons, Hoboken, New Jersey).
148. Yazaydin, A., Snurr, R., Park, T., Koh, K., Liu, J., LeVan, M., Benin, A., Jakubczak, P., Lanuza, M., Galloway, D., Low, J., Willis, R. (2009). Screening ofmetalorganic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach, J. Am. Chem. Soc., 131(51), 18198–18199.
149. Zeldowitsch, J. (1934). Adsorption site energy distribution, URSS, 1, 961–973.