Evaluating mixture adsorption models using molecular simulation

AIChE Journal

Volumn 59, Issue 8, 2013, Pages 3054-3064

  Swisher, Joseph A ^a,b   Lin, Li Chiang ^a,b   Kim, Jihan ^a,b   Smit, Berend ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

Adsorption gas; Computer simulations (MC and MD); Molecular; Simulation; Thermodynamics classical; Zeolites

Indexed keywords

ADSORPTION MODEL; IDEAL ADSORBED SOLUTION THEORIES (IAST); MOLECULAR; MOLECULAR SIMULATIONS; OPERATING CONDITION; SEPARATION PROCESS; SIMPLE MODIFICATIONS; SIMULATION;

COMPUTER SIMULATION; MIXTURES; ZEOLITES;

ADSORPTION;

EID: 84880589280     PISSN: 00011541     EISSN: 15475905     Source Type: Journal    
DOI: 10.1002/aic.14058     Document Type: Article

References (41)

1. Keller GE II, Anderson RA, Yon CM. Adsorption. In: Rousseau RW, editor. Handbook of Separation Process Technology. New York: Wiley, 1987:644-696.
2. Myers AL, Prausnitz JM. Thermodynamics of mixed-gas adsorption. AIChE J. 1965;11:121-127.
3. Costa E, Sotelo JL, Calleja G, Marrón C. Adsorption of binary and ternary hydrocarbon gas mixtures on activated carbon: experimental determination and theoretical prediction of the ternary equilibrium data. AIChE J. 1981;27:5-12.
4. Myers AL. Activity coefficients of mixtures adsorbed on heterogeneous surfaces. AIChE J. 1983;29:691-693.
5. Talu O, Zwiebel I. Multicomponent adsorption equilibria of nonideal mixtures. AIChE J. 1986;32:1263-1276.
6. Moon H, Tien C. Adsorption of gas mixtures on adsorbents with heterogeneous surfaces. Chem Eng Sci. 1988;43:2967-2980.
7. Eiden U, Schlünder E. Adsorption equilibria of pure vapors and their binary mixtures on activated carbon. Part I. Single-component equilibria. Chem Eng Process. 1990;28:1-11.
8. Eiden U, Schlünder E. Adsorption equilibria of pure vapors and their binary mixtures on activated carbon. Part II. Multicomponent equilibria. Chem Eng Process. 1990;28:13-22.
9. Chen H, Sholl DS. Examining the accuracy of ideal adsorbed solution theory without curve-fitting using transition matrix Monte Carlo simulations. Langmuir. 2007; 23:6431-6437.
10. 2-containing mixtures and their consequences for separation selectivities in cage-type zeolites. Sep Purif Technol. 2008;61:414-423.
11. Myers AL. Prediction of adsorption of nonideal mixtures in nanoporous materials. Adsorption. 2005;11:37-42.
12. Valenzuela DP, Myers AL, Talu O, Zwiebel I. Adsorption of gas mixtures: effect of energetic heterogeneity. AIChE J. 1988;34:397-402.
13. Cerofolini CF, Rudzinski W. Theoretical principles of singleand mixed-gas adsorption equilibria on heterogenous solid surfaces. In: Rudzinski W, Steele WA, Zgrablich G, editors. Studies in Surface Science and Catalysis. Amsterdam: Elsevier, 1997:1-103.
14. Arnrich S, Kalies G, Bräuer P. About the limits of regularization and the ansatz method. Adsorption. 2011;17:823-831.
15. Ritter JA, Bhadra SJ, Ebner AD. On the use of the dual-process Langmuir model for correlating unary equilibria and predicting mixed-gas adsorption equilibria. Langmuir. 2011;27:4700-4712.
16. Cessford NF, Seaton NA, Düren T. Evaluation of ideal adsorbed solution theory as a tool for the design of metal-organic framework materials. Ind Eng Chem Res. 2012;51:4911-4921.
17. Jee SE, Sholl DS. Carbon dioxide and methane transport in DDR zeolite: insights from molecular simulations into carbon dioxide separations in small pore zeolites. J Am Chem Soc. 2009;131:7896-7904.
18. Van Heest T, Teich-McGoldrick SL, Greathouse JA, Allendorf MD, Sholl DS. Identification of metal-organic framework materials for adsorption separation of rare gases: applicability of ideal adsorbed solution theory (IAST) and effects of inaccessible framework regions. J Phys Chem C. 2012;116:13183-13195.
19. Li JR, Sculley J, Zhou HC. Metal-organic frameworks for separations. Chem Rev. 2012;112:869-932.
20. Pophale R, Cheeseman PA, Deem MW. A database of new zeolite-like materials. Phys Chem Chem Phys. 2011;13:12407-12412.
21. Wilmer CE, Leaf M, Lee CY, Farha OK, Hauser BG, Hupp JT, Snurr RQ. Large-scale screening of hypothetical metal-organic frameworks. Nat Chem. 2012;4:83-89.
22. DAlessandro DM, Smit B, Long JR. Carbon dioxide capture: prospects for new materials. Angew Chem Int Ed. 2010;49:6058-6082.
23. Sumida K, Rogow DL, Mason JA, McDonald TM, Bloch ED, Herm ZR, Bae TH, Long JR. Carbon dioxide capture in metal-organic frameworks. Chem Rev. 2012;112:724-781.
24. Suh MP, Park HJ, Prasad TK, Lim DW. Hydrogen storage in metal-organic frameworks. Chem Rev. 2012;112:782-835.
25. Lin LC, Berger AH, Martin RL, Kim J, Swisher JA, Jariwala K, Rycroft CH, Bhown AS, Deem MW, Haranczyk M, Smit B. In silico screening of carbon-capture materials. Nat Mater. 2012;11:633-641.
26. Frenkel D, Smit B. Understanding Molecular Simulation: From Algorithms to Applications, 2nd ed. San Diego: Academic Press, 2002.
27. Smit B. Grand canonical Monte Carlo simulations of chain molecules: adsorption isotherms of alkanes in zeolites. Mol Phys. 1995;85:153-172.
28. Walton KS, Millward AR, Dubbeldam D, Frost H, Low JJ, Yaghi OM, Snurr RQ. Understanding inflections and steps in carbon dioxide adsorption isotherms in metal-organic frameworks. J Am Chem Soc. 2008;130:406-407.
29. 2 adsorption in zeolitic imidazolate frameworks. J Phys Chem C. 2012;116:1892-1903.
30. Scholl S, Schachtl M, Sievers W, Schweighart P, Mersmann A. Calculation methods for multicomponent adsorption equilibria. Chem Eng Technol. 1991;14:311-324.
31. Richter E, Wilfried S, Myers AL. Effect of adsorption equation on prediction of multicomponent adsorption equilibria by the ideal adsorbed solution theory. Chem Eng Sci. 1989;44:1609-1616.
32. Sievers W, Mersmann A. Single and multicomponent adsorption equilibria of carbon dioxide, nitrogen, carbon monoxide and methane in hydrogen purification processes. Chem Eng Technol. 1994;17:325-337.
33. Hu X, Do DD. Comparing various multicomponent adsorption equilibrium models. AIChE J. 1995;41:1585-1592.
34. Krishna R, Calero S, Smit B. Investigation of entropy effects during sorption of mixtures of alkanes in MFI zeolite. Chem Eng J. 2002;88:81-94.
35. Gumma S, Talu O. Net adsorption: a thermodynamic framework for supercritical gas adsorption and storage in porous solids. Langmuir. 2010;26:17013-17023.
36. 4 adsorption in zeolites. Adsorption. 2007;13:469-476.
37. Dubbeldam D, Calero S, Vlugt TJH, Krishna R, Maesen TLM, Smit B. United atom force field for alkanes in nanoporous materials. J Phys Chem B. 2004;108:12301-12313.
38. García-Sánchez A, Ania CO, Parra JB, Dubbeldam D, Vlugt TJH, Krishna R, Calero S. Transferable force field for carbon dioxide adsorption in zeolites. J Phys Chem C. 2009;113:8814-8820.
39. Cavenati S, Grande CA, Rodrigues AE. Adsorption equilibrium of methane, carbon dioxide, and nitrogen on zeolite 13X at high pressures. J Chem Eng Data. 2004;49:1095-1101.
40. Wang Y, LeVan MD. Adsorption equilibrium of binary mixtures of carbon dioxide and water vapor on zeolites 5A and 13X. J Chem Eng Data. 2010;55:3189-3195.
41. Bae TH, Hudson MR, Mason JA, Queen WL, Dutton JJ, Sumida K, Micklash KJ, Kaye SS, Brown CM, Long JR. Evaluation of cation-exchanged zeolite adsorbents for post-combustion carbon dioxide capture. Energy Environ Sci. 2013;6:128-138.