Developments in computational studies of crystallization and morphology applied to urea

Physical Chemistry Chemical Physics

Volumn 2, Issue 13, 2000, Pages 3017-3027

  Engkvist, Ola ^a,c   Price, Sarah L ^b   Stone, Anthony J ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

^c J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

UREA; WATER;

ADSORPTION; ARTICLE; CALCULATION; CRYSTAL STRUCTURE; CRYSTALLIZATION; ELECTRICITY;

EID: 0034235022     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/a910352j     Document Type: Article

References (63)

1. 1 P. Hartman, in Crystal Growth: an Introduction, ed. P. Hartman, North-Holland, Amsterdam, 1973, p. 1.
2. 2 G. Clydesdale, K. J. Roberts and E. M. Walker, in Theoretical Aspects and Computer Modelling of the Molecular Solid State, ed. A. Gavezotti, John Wiley & Sons, New York, 1997, pp. 203-232.
3. 3 R. J. Davey, N. Blagden, G. D. Potts and R. Docherty, J. Am. Chem. Soc., 1997, 119, 1767.
4. 4 A. Bravais, J. Ecole Polytech. Paris, 1850, 19, 1.
5. 5 G. Freidel, Bull. Soc. Miner. Cryst., 1907, 30, 326.
6. 6 J. D. H. Donnay and D. Harker, Am. Minerol., 1937, 22, 446.
7. 7 P. Hartman and W. G. Perdok, Acta Crystallogr., 1955, 8, 49.
8. 8 P. Hartman and P. Bennema, J. Cryst. Growth, 1980, 49, 145.
9. 9 Z. Berkovitch-Yellin, J. Am. Chem. Soc., 1985, 107, 8239.
10. 10 R. F. P. Grimbergen, H. Meekes, P. Bennema, C. Strom and L. J. P. Vogels, Acta Crystallogr., Sect. A, 1998, 54, 491.
11. 11 H. Meekes, P. Bennema and R. F. P. Grimbergen, Acta Crystallogr., Sect. A, 1998, 54, 501.
12. 12 P. Hartman, Acta Crystallogr., 1958, 11, 459.
13. 13 M. Hussain and J. Anwar, J. Am. Chem. Soc., 1999, 121, 8583.
14. 14 E. S. Boek, W. J. Briels, J. van Eerden and D. Feil, J. Chem. Phys., 1992, 96, 7010.
15. 15 D. Boek, E. S. Feil, W. J. Briels and D. Feil, J. Phys. Chem., 1994, 98, 1674.
16. 16 X. Y. Liu, E. S. Boek, W. J. Briels and P. J. Bennema, Nature (London), 1995, 374, 342.
17. 17 X. Y. Liu, E. S. Boek, W. J. Briels and P. J. Bennema, J. Chem. Phys., 1995,103, 3747.
18. 18 D. Winn and M. F. Doherty, AIChE J., 1998, 44, 2501.
19. 19 E. van der Voort, J. Cryst. Growth, 1991, 110, 662.
20. 20 G. Clydesdale, K. J. Roberts, K. Lewtas and R. Docherty, J. Cryst. Growth, 1994, 141, 443.
21. 21 K. J. Roberts, E. M. Walker and S. J. Maginn, Mol. Cryst. Liq. Cryst., 1996, 279, 233.
22. 22 R. J. Fairbrother and S. J. R. Simons, Part. Part. Syst. Charact., 1998, 16-20, 16.
23. 23 G. Clydesdale, R. Docherty and K. J. Roberts, Comput. Phys. Commun., 1991, 64, 311.
24. 24 G. Clydesdale, K. J. Roberts and R. Docherty, J. Cryst. Growth, 1996, 166, 78.
25. 2 Modeling Environment, Molecular Simulations, San Diego, CA, 1998.
26. 26 A. L. Rohl and D. H. Gay, J. Cryst. Growth, 1996, 166, 84.
27. 27 A. J. Stone, A. Dullweber, O. Engkvist, E. Fraschini, M. P. Hodges, A. W. Meredith, P. L. A. Popelier and D. J. Wales, Orient: a Program for Studying Interactions Between Molecules, Version 4.1, University of Cambridge, Cambridge 2000 (enquiries to A. J. Stone, ajs1@cam.ac.uk).
28. 28 A. W. Meredith and A. J. Stone, J. Chem. Phys., 1996, 104, 3058.
29. 29 O. Engkvist and A. J. Stone, J. Chem. Phys., 1999, 110, 12089.
30. 30 O. Engkvist and A. J. Stone, Surf. Sci., 1999, 437, 239.
31. 31 A. D. Buckingham and P. W. Fowler, J. Chem. Phys., 1983, 79, 6426.
32. 32 A. D. Buckingham and P. W. Fowler, Can. J. Chem., 1985, 63, 2018.
33. 33 D. S. Coombes, S. L. Price, D. J. Willock and M. Leslie, J. Phys. Chem., 1996, 100, 7352.
34. 34 A. J. Stone, Chem. Phys. Lett., 1981, 83, 233.
35. 35 S. L. Price, J. Chem. Soc., Faraday Trans., 1996, 92, 2997.
36. 36 S. L. Price, Rev. Comput. Chem., 2000, 14, 225.
37. 37 A. R. George, K. D. M. Harris and D. H. Rohl and A. L. Gay, J. Mater. Chem., 1995, 5, 133.
38. 38 A. J. Stone, The Theory of Intermolecular Forces, International Series of Monographs in Chemistry, Clarendon Press, Oxford, 1996.
39. 39 I. C. Hayes and A. J. Stone, Mol. Phys., 1984, 53, 83.
40. 40 B. Jeziorski, R. Moszynski, A. Ratkiewicz, S. Rybak, K. Szalewicz and H. L. Williams, in Methods and Techniques in Computational Chemistry: METECC94, ed. E. Clementi, STEF, Cagliari, 1993, vol. B, p. 79.
41. 41 B. Jeziorski, R. Moszynski and K. Szalewicz, Chem. Rev., 1994, 94, 1887.
42. 42 M. P. Hodges, A. J. Stone and E. Cabaleiro Lago, J. Phys. Chem. A, 1998, 102, 2455.
43. 43 M. P. Hodges, A. J. Stone and S. S. Xantheas, J. Phys. Chem. A, 1997, 101, 9163.
44. 44 R. Docherty, K. J. Roberts, V. Saunders, S. Black and R. J. Davey, Faraday Discuss. Chem. Soc., 1993, 95, 11.
45. 45 R. S. Feigelson, R. K. Route and T.-M. Kao, J. Cryst. Growth, 1985, 72, 585.
46. 46 R. Davey, W. Fila and J. Garside, J. Cryst. Growth, 1986, 79, 607.
47. 47 E. S. Boek, D. Feil, W. J. Briels and P. Bennema, J. Cryst. Growth, 1991, 114, 389.
48. 48 W. A. Steele, in The Interaction of Gases with Solid Surfaces, International Encyclopaedia of Physical Chemistry and Chemical Physics, Topic 14 (Properties of Interfaces), vol. 3, Pergamon Press, Oxford, 1974.
49. 49 D. E. Williams and S. R. Cox, Acta Crystallogr., Sect. B, 1984, 40, 404.
50. 50 S. R. Cox, L.-Y. Hsu and D. E. Williams, Acta Crystallogr., Sect. A, 1981, 37, 293.
51. 51 A. J. Stone and M. Alderton, Mol. Phys., 1985, 56, 1047.
52. 52 R. D. Amos, CADPAC: The Cambridge Analytic Derivatives Package, Issue 6, Technical Report, University of Cambridge, 1995 (a suite of quantum chemistry programs developed by R. D. Amos with contributions from I. L. Alberts, J. S. Andrews, S. M. Colwell, N. C. Handy, D. Jayatilaka, P. J. Knowles, R. Kobayashi, K. E. Laidig, G. Laming, A. M. Lee, P. E. Maslen, C. W. Murray, J. E. Rice, E. D. Simandiras, A. J. Stone, M. D. Su and D. J. Tozer).
53. 53 C. Millot, J.-C. Soetens, M. T. C. Martins Costa, M. P. Hodges and A. J. Stone, J. Phys. Chem. A, 1998, 102, 754.
54. 54 S. Swaminathan, B. M. Craven, M. A. Spackman and R. F. Stewart, Acta Crystallogr., Sect. B, 1984, 40, 398.
55. 55 D. J. Willock, S. L. Price, M. Leslie and C. R. A. Catlow, J. Comput. Chem., 1995, 16, 628.
56. 56 T. H. M. Van den Berg and A. van der Avoird, Chem. Phys. Lett., 1989, 160, 223.
57. 57 P. Lambin and P. Senet, Int. J. Quantum Chem., 1993, 46, 101.
58. 58 G. Wulff, Z. Kristallogr., 1901, 34, 449.
59. 59 S. Swaminathan, B. M. Craven and R. K. McMullan, Acta Crystallogr., Sect. B, 1984, 40, 300.
60. 60 J. S. Chickos, in NIST Standard Reference Database, ed. W. G. Mallard and P. J. Linstrom, vol. 69 of NIST Chemistry WebBook, National Institute of Standards and Technology, Gaithersburg, MD, 1998, p. 20899 (http://webbook.nist.gov).
61. 61 A. Gavezzotti, in Theoretical Aspects and Computer Modelling of the Molecular Solid State, ed. A. Gavezzotti, John Wiley & Sons, Chichester, 1997, p. 97.
62. 62 A. J. Pertsin and A. I. Kitaigorodsky, The Atom - Atom Potential Method, Springer Series in Chemical Physics, Springer, Berlin, vol. 43, 1987.
63. 63 G. M. Day, S. L. Price and M. Leslie, in preparation.