Uncovering molecular details of urea crystal growth in the presence of additives

Journal of the American Chemical Society

Volumn 134, Issue 41, 2012, Pages 17221-17223

  Salvalaglio, Matteo ^a   Vetter, Thomas ^a   Giberti, Federico ^a   Mazzotti, Marco ^a   Parrinello, Michele ^a,b  

^a ETH ZURICH   (Switzerland)

^b UNIVERSITY OF LUGANO   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

, INHIBITOR; ADVANCED SIMULATION; ANISOTROPIC GROWTH; CRYSTAL FACE; CRYSTALLINE NUCLEI; FINE CHEMISTRY; GROWTH INHIBITOR; GROWTH MECHANISMS; GROWTH SPEED; IN-FIELD; METADYNAMICS; MOLECULAR DYNAMICS SIMULATIONS; NEEDLE-LIKE; NEEDLE-LIKE STRUCTURE; RATE DETERMINING STEP; SPECIFIC CRYSTAL FACES; SURFACE LATTICE; SURFACE SITES; WATER SOLUTIONS;

ADSORPTION; CRYSTAL GROWTH; CULTIVATION; MOLECULAR CRYSTALS; MOLECULAR DYNAMICS; TWO DIMENSIONAL; UREA;

METABOLISM;

ACETONE; BIURET; UREA;

ANISOTROPY; ARTICLE; BIOLOGICAL MONITORING; CHEMICAL ANALYSIS; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; CRYSTALLIZATION; DENSITY FUNCTIONAL THEORY; MICROSCOPY; MOLECULAR DYNAMICS; PROTEIN DENATURATION; STRUCTURE ANALYSIS; SURFACE PROPERTY;

CRYSTALLIZATION; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; UREA;

EID: 84867530018     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja307408x     Document Type: Article

References (55)

1. Chow, K.; Tong, H. H. Y.; Lum, S.; Chow, A. H. L. J. Pharm. Sci. 2008, 97, 2855-2877
2. Snyder, R. C.; Veesler, S.; Doherty, M. F. Cryst. Growth Des. 2008, 8, 1100-1101
3. Variankaval, N.; Cote, A. S.; Doherty, M. F. AIChE J. 2008, 54, 1682-1688
4. Acquah, C.; Karunanithi, A. T.; Cagnetta, L. E. K.; Achenie, M.; Suib, S. L. Fluid Phase Equilib. 2009, 277, 73-80
5. Oullion, M.; Puel, F.; Févotte, G.; Righini, S.; Carvin, P. Chem. Eng. Sci. 2007, 62, 820-832
6. Kempkes, M.; Vetter, T.; Mazzotti, M. Chem. Eng. Res. Des. 2010, 88, 447-454
7. Weissbuch, I.; Addadi, L.; Lahav, M.; Leiserowitz, L. Science 1991, 253, 637-645
8. Zhang, X. Y.; Fevotte, G.; Zhong, L.; Qian, G.; Zhou, X. G.; Yuan, W. K. J. Cryst. Growth 2010, 312, 2747-2755
9. Fiebig, A.; Jones, M. J.; Ulrich, J. Cryst. Growth Des. 2007, 7, 1623-1627
10. Grimbergen, R. F. P.; Meekes, H.; Bennema, P.; Strom, C. S.; Vogels, L. J. P. Acta Crystallogr. 1998, A54, 491-500
11. Meekes, H.; Bennema, P.; Grimbergen, R. F. P. Acta Crystallogr. 1998, A54, 501-510
12. Mougin, P.; Clydesdale, G.; Hammond, R. B.; Roberts, K. J. J. Phys. Chem. B 2003, 107, 13262-13272
13. Pino-García, O.; Rasmuson, Å. C. Cryst. Growth Des. 2004, 4, 1025-1037
14. Vetter, T.; Mazzotti, M.; Brozio, J. Cryst. Growth Des. 2011, 11, 3813-3821
15. Anwar, J.; Zahn, D. Angew. Chem.-Int. Edit. 2011, 50, 1996-2013
16. Davey, R.; Fila, W.; J., G. J. Cryst. Growth 1985, 607-613
17. Scott, C.; Black, S. Org. Process Res. Dev. 2005, 890-893
18. Jinghua, W. M. Sc. Thesis, ETH Zurich, Zurich, Switzerland, 2012.
19. Piana, S.; Reyhani, M.; Gale, J. D. Nature 2005, 438, 70-73
20. Piana, S.; Gale, J. D. J. Am. Chem. Soc. 2005, 127, 1975-1982
21. Yani, Y.; Chow, P. S.; Tan, R. B. H. Mol. Pharm. 2011, 8, 1910-1918
22. Zhu, W.; Romanski, F. S.; Meng, X.; Mitra, S.; Tomassone, M. S. Eur. J. Pharm. Sci. 2011, 42, 452-461
23. Aschauer, U.; Spagnoli, D.; Bowen, P.; Parker, S. C. J. Colloid Interface Sci. 2010, 346, 226-231
24. Anwar, J.; Boateng, P. K.; Tamaki, R.; Odedra, S. Angew. Chem., Int. Ed. 2009, 48, 1596-1600
25. Santiso, E. E.; Trout, B. L. J. Chem. Phys. 2011, 134, 064109
26. Trudu, F.; Donadio, D.; Parrinello, M. Phys. Rev. Lett. 2006, 97, 105701
27. Tribello, G. A.; Bruneval, F.; Liew, C. C.; Parrinello, M. J. Phys. Chem. B 2009, 113, 11680-11687
28. Tribello, G. A.; Bruneval, F.; Parrinello, M. J. Phys. Chem. B 2009, 113, 7081-7085
29. Bulo, R. E.; Donadio, D.; Laio, A.; Molnar, F.; Rieger, J.; Parrinello, M. Macromolecules 2007, 40, 3437-3442
30. Metzler, R. A.; Tribello, G. A.; Parrinello, M.; Gilbert, P. U. P. A. J. Am. Chem. Soc. 2010, 132, 11585-11591
31. Xiu, P.; Yang, Z.; Zhou, B.; Das, P.; Fang, H.; Zhou, R. J. Phys. Chem. B 2011, 115, 2988-2994
32. Duffy, E.; Kowalczyk, P.; Jorgensen, W. J. Am. Chem. Soc. 1993, 115, 9271-9275
33. Smith, L.; Berendsen, H.; van Gunsteren, W. J. Phys. Chem. B 2004, 108, 1065-1071
34. Cornell, W.; Cieplak, P.; Bayly, C.; Gould, I.; Merz, K.; Ferguson, D.; Spellmeyer, D.; Fox, T.; Caldwell, J.; Kollman, P. J. Am. Chem. Soc. 1995, 117, 5179-5197
35. Wang, J.; Wolf, R.; Caldwell, J.; Kollman, P.; Case, D. J. Comput. Chem. 2004, 25, 1157-1174
36. Swaminathan, S.; Craven, B. M. Acta Crystallogr., Sect. B 1984, 40, 300-306
37. Mennucci, B.; Cances, E.; Tomasi, J. J. Phys. Chem. B 1997, 101, 10506-10517
38. Bayly, C.; Cieplak, P.; Cornell, W.; Kollman, P. J. Phys. Chem. 1993, 97, 10269-10280
39. Frisch, M. J. Gaussian 09, revision A.1; Gaussian Inc.: Wallingford, CT, 2009.
40. Momma, K.; Izumi, F. J. Appl. Crystallogr. 2008, 41, 653-658
41. Hess, B.; Kutzner, C.; Lindahl, E. J. Chem. Theory Comput. 2008, 4, 435-447
42. Bussi, G.; Zykova-Timan, T.; Parrinello, M. J. Chem. Phys. 2009, 130, 074101
43. M., P.; A., R. J. Appl. Phys. 1981, 52, 7182-7190
44. Kirkwood, J. J. Chem. Phys. 1935, 3, 300-313
45. Laio, A.; Parrinello, M. Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 12562-12566
46. Barducci, A.; Bussi, G.; Parrinello, M. Phys. Rev. Lett. 2008, 100, 020603
47. Barducci, A.; Bonomi, M.; Parrinello, M. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2011, 1, 826-843
48. Allen, T.; Andersen, O.; Roux, B. Proc. Natl. Acad. Sci. U.S.A. 2004, 101, 117-122
49. Roux, B.; Andersen, O. S.; Allen, T. W. J. Chem. Phys. 2008, 128, 227102
50. PLUMED: A portable plugin for free-energy calculations with molecular dynamics, see: Bonomi, M.; Branduardi, D.; Bussi, G. b.; Camilloni, C.; Provasi, D.; Raiteri, P.; Donadio, D.; Marinelli, F.; Pietrucci, F.; Broglia, R. A.; Parrinello, M. Comput. Phys. Commun. 2009, 180 (10) 1961-1972
51. Ohara, M.; Reid, R. C. Modeling crystal growth rates from solution; Prentice Hall Inc.: Englewood Cliffs, 1973.
52. Hartman, P.; Bennema, P. J. Cryst. Growth 1980, 49, 145-156
53. Docherty, R.; Clydesdale, G.; Roberts, K. J.; Bennema, P. J. Phys. D: Appl. Phys. 1991, 24, 89-99
54. Vlieg, E.; Deij, M.; Kaminski, D.; Meekes, H.; vanEnckevort, W. Faraday Discuss. 2007, 136, 57-69
55. Berteotti, A.; Barducci, A.; Parrinello, M. J. Am. Chem. Soc. 2011, 133, 17200-17206