Structural modelling of silicon carbide-derived nanoporous carbon by hybrid reverse Monte Carlo simulation

Journal of Physical Chemistry C

Volumn 117, Issue 27, 2013, Pages 14081-14094

  Farmahini, Amir H ^a   Opletal, George ^b   Bhatia, Suresh K ^a  

^a UNIVERSITY OF QUEENSLAND   (Australia)

^b RMIT UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

CARBIDE DERIVED CARBON; MICRO-POROUS STRUCTURE; REVERSE MONTE CARLO; REVERSE MONTE CARLO SIMULATION; SIMULATION TECHNIQUE; STRUCTURAL MODELLING; THERMODYNAMIC CONDITIONS; THREE-MEMBERED RINGS;

AMORPHOUS MATERIALS; CARBON DIOXIDE; GAS ADSORPTION; GRAPHENE; MONTE CARLO METHODS; SILICON CARBIDE; UNCERTAINTY ANALYSIS;

COMPUTER SIMULATION;

EID: 84880175447     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp403929r     Document Type: Article

References (54)

1. Gogotsi, Y.; Nikitin, A.; Ye, H.; Zhou, W.; Fischer, J. E.; Yi, B.; Foley, H. C.; Barsoum, M. W. Nanoporous Carbide-Derived Carbon with Tunable Pore Size Nat. Mater. 2003, 2 (9) 591-594
2. Presser, V.; Heon, M.; Gogotsi, Y. Carbide-Derived Carbons-From Porous Networks to Nanotubes and Graphene Adv. Funct. Mater. 2011, 21 (5) 810-833
3. 2-Derived Carbons J. Phys. Chem. C 2010, 114 (2) 1046-1056
4. Bonilla, M. R.; Bae, J.-S.; Nguyen, T. X.; Bhatia, S. K. Heat Treatment-Induced Structural Changes in SiC-Derived Carbons and Their Impact on Gas Storage Potential J. Phys. Chem. C 2010, 114 (39) 16562-16575
5. Dash, R.; Chmiola, J.; Yushin, G.; Gogotsi, Y.; Laudisio, G.; Singer, J.; Fischer, J.; Kucheyev, S. Titanium Carbide Derived Nanoporous Carbon for Energy-Related Applications Carbon 2006, 44 (12) 2489-2497
6. Dash, R. K.; Nikitin, A.; Gogotsi, Y. Microporous Carbon Derived from Boron Carbide Microporous Mesoporous Mater. 2004, 72 (1-3) 203-208
7. Nguyen, T. X.; Bae, J. S.; Bhatia, S. K. Characterization and Adsorption Modeling of Silicon Carbide-Derived Carbons Langmuir 2009, 25 (4) 2121-2132
8. Yushin, G.; Dash, R.; Jagiello, J.; Fischer, J. E.; Gogotsi, Y. Carbide-Derived Carbons: Effect of Pore Size on Hydrogen Uptake and Heat of Adsorption Adv. Funct. Mater. 2006, 16 (17) 2288-2293
9. Urbonaite, S.; Wachtmeister, S.; Mirguet, C.; Coronel, E.; Zou, W. Y.; Csillag, S.; Svensson, G. EELS Studies of Carbide Derived Carbons Carbon 2007, 45 (10) 2047-2053
10. Opletal, G.; Petersen, T.; O'Malley, B.; Snook, I.; McCulloch, D. G.; Marks, N. A.; Yarovsky, I. Hybrid Approach for Generating Realistic Amorphous Carbon Structure Using Metropolis and Reverse Monte Carlo Mol. Simul. 2002, 28 (10-11) 927-938
11. Nguyen, T. X.; Cohaut, N.; Bae, J.-S.; Bhatia, S. K. New Method for Atomistic Modeling of the Microstructure of Activated Carbons Using Hybrid Reverse Monte Carlo Simulation Langmuir 2008, 24 (15) 7912-7922
12. Jain, S. K.; Pellenq, R. J. M.; Pikunic, J. P.; Gubbins, K. E. Molecular Modeling of Porous Carbons Using the Hybrid Reverse Monte Carlo Method Langmuir 2006, 22 (24) 9942-9948
13. Palmer, J. C.; Brennan, J. K.; Hurley, M. M.; Balboa, A.; Gubbins, K. E. Detailed Structural Models for Activated Carbons from Molecular Simulation Carbon 2009, 47 (12) 2904-2913
14. Pikunic, J.; Clinard, C.; Cohaut, N.; Gubbins, K. E.; Guet, J.-M.; Pellenq, R. J. M.; Rannou, I.; Rouzaud, J.-N. Structural Modeling of Porous Carbons: Constrained Reverse Monte Carlo Method Langmuir 2003, 19 (20) 8565-8582
15. Palmer, J. C.; Llobet, A.; Yeon, S. H.; Fischer, J. E.; Shi, Y.; Gogotsi, Y.; Gubbins, K. E. Modeling the Structural Evolution of Carbide-Derived Carbons Using Quenched Molecular Dynamics Carbon 2010, 48 (4) 1116-1123
16. Palmer, J. C.; Gubbins, K. E. Atomistic Models for Disordered Nanoporous Carbons Using Reactive Force Fields Microporous Mesoporous Mater. 2012, 154 (0) 24-37
17. Nguyen, T. X.; Bhatia, S. K. Characterization of Accessible and Inaccessible Pores in Microporous Carbons By a Combination of Adsorption and Small Angle Neutron Scattering Carbon 2012, 50 (8) 3045-3054
18. Kaplow, R.; Rowe, T. A.; Averbach, B. L. Atomic Arrangement in Vitreous Selenium Phys. Rev. 1968, 168 (3) 1068-1079
19. McGreevy, R. L.; Pusztai, L. Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures Mol. Simul. 1988, 1 (6) 359-367
20. Opletal, G.; Petersen, T. C.; O'Malley, B.; Snook, I. K.; McCulloch, D. G.; Yarovsky, I. HRMC: Hybrid Reverse Monte Carlo Method With Silicon and Carbon Potentials Comput. Phys. Commun. 2008, 178 (10) 777-787
21. O'Malley, B.; Snook, I.; McCulloch, D. Reverse Monte Carlo Analysis of the Structure of Glassy Carbon Using Electron-Microscopy Data Phys. Rev. B 1998, 57 (22) 14148-14157
22. Rigden, J. S.; Newport, R. J. A Reverse Monte Carlo Modeling Study of Diamond-Like Carbon J. Electrochem. Soc. 1996, 143 (1) 292-296
23. Nguyen, T. X.; Bhatia, S. K.; Jain, S. K.; Gubbins, K. E. Structure of Saccharose-Based Carbon and Transport of Confined Fluids: Hybrid Reverse Monte Carlo Reconstruction and Simulation Studies Mol. Simul. 2006, 32 (7) 567-577
24. Kirkpatrick, S.; Gelatt, C. D.; Vecchi, M. P. Optimization by Simulated Annealing Science 1983, 220 (4598) 671-680
25. Bhatia, S. K. Density Functional Theory Analysis of the Influence of Pore Wall Heterogeneity on Adsorption in Carbons Langmuir 2002, 18 (18) 6845-6856
26. Nguyen, T. X.; Bhatia, S. K. Probing the Pore Wall Structure of Nanoporous Carbons Using Adsorption Langmuir 2004, 20 (9) 3532-3535
27. Pikunic, J.; Gubbins, K. E.; Pellenq, R. J. M.; Cohaut, N.; Rannou, I.; Guet, J. M.; Clinard, C.; Rouzaud, J. N. Realistic Molecular Models for Saccharose-Based Carbons Appl. Surf. Sci. 2002, 196 (1-4) 98-104
28. Opletal, G.; Petersen, T. C.; Snook, I. K.; Russo, S. P. HRMC: Hybrid Reverse Monte Carlo Method With Silicon, Carbon and Germanium Potentials Comput. Phys. Commun. 2013, 184, 1946-1957
29. Marks, N. A. Generalizing the Environment-Dependent Interaction Potential for Carbon Phys. Rev. B 2000, 63 (3) 035401
30. Marks, N. A. Modeling Diamond-Like Carbon With the Environment Dependent Interaction Potential J. Phys.: Condens. Matter 2002, 14 (11) 2901-2927
31. Brenner, D. W. Empirical Potential for Hydrocarbons for Use in Simulating the Chemical Vapor Deposition of Diamond Films Phys. Rev. B 1990, 42 (15) 9458-9471
32. Brenner, D. W; Shenderova, O. A.; Harrison, J. A.; Stuart, S. J.; Ni, B.; Sinnott, S. B. A Second-Generation Reactive Empirical Bond Order (REBO) Potential Energy Expression for Hydrocarbons J. Phys.: Condens. Matter 2002, 14 (4) 783-802
33. Gelb, L. D.; Gubbins, K. E. Characterization of Porous Glasses: Simulation Models, Adsorption Isotherms, and the Brunauer-Emmett-Teller Analysis Method Langmuir 1998, 14 (8) 2097-2111
34. Gelb, L. D.; Gubbins, K. E. Pore Size Distributions in Porous Glasses: A Computer Simulation Study Langmuir 1998, 15 (2) 305-308
35. Klauda, J. B.; Jiang, J.; Sandler, S. I. An ab Initio Study on the Effect of Carbon Surface Curvature and Ring Structure on N2(O2)-Carbon Intermolecular Potentials J. Phys. Chem. B 2004, 108 (28) 9842-9851
36. Talu, O.; Myers, A. L. Reference Potentials for Adsorption of Helium, Argon, Methane, And Krypton in High-Silica Zeolites Colloids Surf., A 2001, 187-188 (0) 83-93
37. Sarkisov, L.; Harrison, A. Computational Structure Characterisation Tools in Application to Ordered and Disordered Porous Materials Mol. Simul. 2011, 37 (15) 1248-1257
38. Brunauer, S.; Emmett, P. H.; Teller, E. Adsorption of Gases in Multimolecular Layers J. Am. Chem. Soc. 1938, 60 (2) 309-319
39. Steele, W. A. The Physical Interaction of Gases With Crystalline Solids: I. Gas-Solid Energies and Properties of Isolated Adsorbed Atoms Surf. Sci. 1973, 36 (1) 317-352
40. Coasne, B.; Gubbins, K. E.; Pellenq, R. J. M. A Grand Canonical Monte Carlo Study of Adsorption and Capillary Phenomena in Nanopores of Various Morphologies and Topologies: Testing the BET and BJH Characterization Methods Part. Part. Syst. Charact. 2004, 21 (2) 149-160
41. Nguyen, T. X.; Bhatia, S. K. Kinetic Restriction of Simple Gases in Porous Carbons: Transition-State Theory Study Langmuir 2007, 24 (1) 146-154
42. 2 Sorption in Nanopores Langmuir 1999, 15 (25) 8736-8742
43. Steele, W. A. The Interaction of Rare Gas Atoms With Graphitized Carbon Black J. Phys. Chem. 1978, 82 (7) 817-821
44. Nguyen, T. X.; Bhatia, S. K.; Nicholson, D. Prediction of High-Pressure Adsorption Equilibrium of Supercritical Gases Using Density Functional Theory Langmuir 2005, 21 (7) 3187-3197
45. Bhatia, S. K.; Nicholson, D. Adsorption and Diffusion of Methane in Silica Nanopores: A Comparison of Single-Site and Five-Site Models J. Phys. Chem. C 2012, 116 (3) 2344-2355
46. Lopez, M. J.; Cabria, I.; Alonso, J. A. Simulated Porosity and Electronic Structure of Nanoporous Carbons J. Chem. Phys. 2011, 135 (10) 104706-9
47. Thrower, P. A. The Study of Defects in Graphite by Transmission Electron Microscopy. In Chemistry and Physics of Carbon; Walker, P., Jr., Ed.; Marcel-Dekker: New York, 1969; Vol. 5, pp 217-320.
48. Mauter, M. S.; Elimelech, M. Environmental Applications of Carbon-Based Nanomaterials Environ. Sci. Technol. 2008, 42 (16) 5843-5859
49. Stone, A. J.; Wales, D. J. Theoretical Studies of Icosahedral C60 and Some Related Species Chem. Phys. Lett. 1986, 128 (5-6) 501-503
50. Kim, G.; Park, J.; Hong, S. First-Principles Study of Substitutional Carbon Pair and Stone-Wales Defect Complexes in Boron Nitride Nanotubes Chem. Phys. Lett. 2012, 522 (0) 79-82
51. Zhou, L. G.; Meng, F. Y.; Shi, S. Q. Effects of Stone-Wales Defect on Adsorption & Insertion Capacity of Nanotubes Nanotechnology 2003, 3, 3
52. Pimenta, M. A.; Dresselhaus, G.; Dresselhaus, M. S.; Cancado, L. G.; Jorio, A.; Saito, R. Studying Disorder in Graphite-Based Systems by Raman Spectroscopy Phys. Chem. Chem. Phys. 2007, 9 (11) 1276-1290
53. Costa, S.; Borowiak-Palen, E.; Kruszyńska, M.; Bachmatiuk, A.; Kalenczuk, R. J. Characterization of Carbon Nanotubes by Raman Spectroscopy Mater. Sci.-Pol. 2008, 26 (2) 8
54. Bender, E. In Equation of State Exactly Representing The Phase Behavior of Pure Substances. Proceedings of the 5th Symposium On Thermophysical Properties, ASME, 1970; p 227.