Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53(Ga)

Journal of Chemical Physics

Volumn 141, Issue 6, 2014, Pages

  Haigis, Volker ^a   Belkhodja, Yacine ^a   Coudert, François Xavier ^b   Vuilleumier, Rodolphe ^a   Boutin, Anne ^a  

^a ECOLE NORMALE SUPÉRIEURE   (France)

^b PSL RESEARCH UNIVERSITY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALLINE MATERIALS; DESIGN FOR TESTABILITY; DISPERSIONS; GALLIUM;

COMPUTATIONAL PARAMETERS; COMPUTATIONAL SCHEMES; DISPERSION INTERACTION; EQUILIBRIUM STRUCTURES; METAL ORGANIC FRAMEWORK; METHODOLOGICAL STUDIES; MOLECULAR DYNAMICS SIMULATIONS; STRUCTURAL FLEXIBILITIES;

MOLECULAR DYNAMICS;

EID: 84906216632     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4891578     Document Type: Article

References (55)

1. S. Horike, S. Shimomura, and S. Kitagawa, Nat. Chem. 1, 695 (2009). 10.1038/nchem.444
2. G. Férey and C. Serre, Chem. Soc. Rev. 38, 1380 (2009). 10.1039/b804302g
3. F.-X. Coudert, A. Boutin, M. Jeffroy, C. Mellot-Draznieks, and A. H. Fuchs, ChemPhysChem 12, 247 (2011). 10.1002/cphc.201000590
4. F.-X. Coudert, A. Boutin, A. H. Fuchs, and A. V. Neimark, J. Phys. Chem. Lett. 4, 3198 (2013). 10.1021/jz4013849
5. S. Bureekaew, S. Shimomura, and S. Kitagawa, Sci. Technol. Adv. Mater. 9, 014108 (2008). 10.1088/1468-6996/9/1/014108
6. P. Horcajada, C. Serre, G. Maurin, N. A. Ramsahye, F. Balas, M. Vallet-Regí, M. Sebban, F. Taulelle, and G. Férey, J. Am. Chem. Soc. 130, 6774 (2008). 10.1021/ja710973k
7. P. K. Thallapally, J. Tian, M. Radha Kishan, C. A. Fernandez, S. J. Dalgarno, P. B. McGrail, J. E. Warren, and J. L. Atwood, J. Am. Chem. Soc. 130, 16842 (2008). 10.1021/ja806391k
8. T. Remy, G. V. Baron, and J. F. M. Denayer, Langmuir 27, 13064 (2011). 10.1021/la203374a
9. S. Surblé, C. Serre, C. Mellot-Draznieks, F. Millange, and G. Férey, Chem. Commun. 2006, 284. 10.1039/B512169H
10. A. Torrisi, C. Mellot-Draznieks, and R. G. Bell, J. Chem. Phys. 132, 044705 (2010). 10.1063/1.3276105
11. D. Fairen-Jimenez, R. Galvelis, A. Torrisi, A. D. Gellan, M. T. Wharmby, P. A. Wright, C. Mellot-Draznieks, and T. Düren, Dalton Trans. 41, 10752 (2012). 10.1039/c2dt30774j
12. A. M. Walker, B. Civalleri, B. Slater, C. Mellot-Draznieks, F. Corà, C. M. Zicovich-Wilson, G. Román-Pérez, J. M. Soler, and J. D. Gale, Angew. Chem., Int. Ed. 49, 7501 (2010). 10.1002/anie.201002413
13. F.-X. Coudert, A. U. Ortiz, V. Haigis, D. Bousquet, A. H. Fuchs, A. Ballandras, G. Weber, I. Bezverkhyy, N. Geoffroy, J.-P. Bellat, G. Ortiz, G. Chaplais, J. Patarin, and A. Boutin, J. Phys. Chem. C 118, 5397 (2014). 10.1021/jp412433a
14. A. U. Ortiz, A. Boutin, A. H. Fuchs, and F.-X. Coudert, Phys. Rev. Lett. 109, 195502 (2012). 10.1103/PhysRevLett.109.195502
15. A. U. Ortiz, A. Boutin, A. H. Fuchs, and F.-X. Coudert, J. Chem. Phys. 138, 174703 (2013). 10.1063/1.4802770
16. A. Boutin, M.-A. Springuel-Huet, A. Nossov, A. Gedeon, T. Loiseau, C. Volkringer, G. Ferey, F.-X. Coudert, and A. H. Fuchs, Angew. Chem., Int. Ed. 48, 8314 (2009). 10.1002/anie.200903153
17. A. Ghoufi, A. Subercaze, Q. Ma, P. Yot, Y. Ke, I. Puente-Orench, T. Devic, V. Guillerm, C. Zhong, C. Serre, G. Férey, and G. Maurin, J. Phys. Chem. C 116, 13289 (2012). 10.1021/jp303686m
18. D. Bousquet, F.-X. Coudert, and A. Boutin, J. Chem. Phys. 137, 044118 (2012). 10.1063/1.4738776
19. J. S. Grosch and F. Paesani, J. Am. Chem. Soc. 134, 4207 (2012). 10.1021/ja2100615
20. C. Zhang, R. P. Lively, K. Zhang, J. R. Johnson, O. Karvan, and W. J. Koros, J. Phys. Chem. Lett. 3, 2130 (2012). 10.1021/jz300855a
21. L. Zhang, Z. Hu, and J. Jiang, J. Am. Chem. Soc. 135, 3722 (2013). 10.1021/ja401129h
22. F.-X. Coudert, R. Vuilleumier, and A. Boutin, ChemPhysChem 7, 2464 (2006). 10.1002/cphc.200600561
23. H. C. Hoffmann, B. Assfour, F. Epperlein, N. Klein, S. Paasch, I. Senkovska, S. Kaskel, G. Seifert, and E. Brunner, J. Am. Chem. Soc. 133, 8681 (2011). 10.1021/ja201951t
24. P. Kanoo, S. K. Reddy, G. Kumari, R. Haldar, C. Narayana, S. Balasubramanian, and T. K. Maji, Chem. Commun. 48, 8487 (2012). 10.1039/c2cc34276f
25. C. A. Schröder, I. A. Baburin, L. van Wüllen, M. Wiebcke, and S. Leoni, CrystEngComm 15, 4036 (2013). 10.1039/c2ce26045j
26. L. Chen, J. P. S. Mowat, D. Fairen-Jimenez, C. A. Morrison, S. P. Thompson, P. A. Wright, and T. Düren, J. Am. Chem. Soc. 135, 15763 (2013). 10.1021/ja403453g
27. F.-X. Coudert, F. Cailliez, R. Vuilleumier, A. H. Fuchs, and A. Boutin, Faraday Discuss. 141, 377 (2009). 10.1039/b804992k
28. M. De Toni, R. Jonchiere, P. Pullumbi, F.-X. Coudert, and A. H. Fuchs, ChemPhysChem 13, 3497 (2012). 10.1002/cphc.201200455
29. L. Bellarosa, S. Calero, and N. López, Phys. Chem. Chem. Phys. 14, 7240 (2012). 10.1039/c2cp40339k
30. F. Salles, A. Ghoufi, G. Maurin, R. G. Bell, C. Mellot-Draznieks, and G. Férey, Angew. Chem., Int. Ed. 47, 8487 (2008). 10.1002/anie.200803067
31. F. Salles, S. Bourrelly, T. Devic, V. Guillerm, P. Llewellyn, C. Serre, G. Férey, and G. Maurin, J. Phys. Chem. C 115, 10764 (2011). 10.1021/jp202147m
32. M. Vougo-Zanda, J. Huang, E. Anokhina, X. Wang, and A. J. Jacobson, Inorg. Chem. 47, 11535 (2008). 10.1021/ic800008f
33. C. Volkringer, T. Loiseau, N. Guillou, G. Férey, E. Elkaïm, and A. Vimont, Dalton Trans. 2009, 2241. 10.1039/B817563B
34. D. Bousquet, F.-X. Coudert, A. G. J. Fossati, A. V. Neimark, A. H. Fuchs, and A. Boutin, J. Chem. Phys. 138, 174706 (2013). 10.1063/1.4802888
35. See http://www.cp2k.org for information about the code package.
36. J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, and J. Hutter, Comput. Phys. Commun. 167, 103 (2005). 10.1016/j.cpc.2004.12.014
37. J. VandeVondele and J. Hutter, J. Chem. Phys. 127, 114105 (2007). 10.1063/1.2770708
38. S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54, 1703 (1996). 10.1103/PhysRevB.54.1703
39. C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B 58, 3641 (1998). 10.1103/PhysRevB.58.3641
40. M. Krack, Theor. Chem. Acc. 114, 145 (2005). 10.1007/s00214-005-0655-y
41. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
42. M. J. McGrath, J. I. Siepmann, I. W. Kuo, C. J. Mundy, J. VandeVondele, J. Hutter, F. Mohamed, and M. Krack, ChemPhysChem 6, 1894 (2005). 10.1002/cphc.200400580
43. R. Jonchière, A. P. Seitsonen, G. Ferlat, A. M. Saitta, and R. Vuilleumier, J. Chem. Phys. 135, 154503 (2011). 10.1063/1.3651474
44. S. Grimme, J. Comput. Chem. 27, 1787 (2006). 10.1002/jcc.20495
45. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004). 10.1103/PhysRevLett.92.246401
46. S. Nosé, Mol. Phys. 52, 255 (1984). 10.1080/00268978400101201
47. W. G. Hoover, Phys. Rev. A 31, 1695 (1985). 10.1103/PhysRevA.31.1695
48. G. J. Martyna, D. J. Tobias, and M. L. Klein, J. Chem. Phys. 101, 4177 (1994). 10.1063/1.467468
49. G. Bussi, D. Donadio, and M. Parrinello, J. Chem. Phys. 126, 014101 (2007). 10.1063/1.2408420
50. L. Chen, J. P. S. Mowat, D. Fairen-Jimenez, C. A. Morrison, S. P. Thompson, P. A. Wright, and T. Düren, J. Am. Chem. Soc. 135, 15763 (2013). 10.1021/ja403453g
51. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). 10.1063/1.3382344
52. A. U. Ortiz, M.-A. Springuel-Huet, F.-X. Coudert, A. H. Fuchs, and A. Boutin, Langmuir 28, 494 (2012). 10.1021/la203925y
53. Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998). 10.1103/PhysRevLett.80.890
54. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980). 10.1139/p80-159
55. N. Guillou, F. Millange, and R. I. Walton, Chem. Commun. 47, 713 (2011). 10.1039/c0cc03882b