A molecular dynamics study of the early stages of calcium carbonate growth

Journal of Physical Chemistry B

Volumn 113, Issue 34, 2009, Pages 11680-11687

  Tribello, Gareth A ^a   Bruneval, Fabien ^b   Liew, CheeChin ^c   Parrinello, Michele ^a  

^a ETH ZURICH   (Switzerland)

^b SERVICE DE RECHERCHES DE MÉTALLURGIE PHYSIQUE   (France)

^c BASF SE   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS MATERIALS; CALCITE; CALCIUM; CARBONATE MINERALS; CARBONATION; MOLECULAR DYNAMICS; NANOCRYSTALS; PRECIPITATION (CHEMICAL);

AMORPHOUS PARTICLES; CALCITE CRYSTALS; CALCIUM CARBONATE; CALCIUM IONS; MOLECULAR DYNAMICS TRAJECTORIES; UMBRELLA SAMPLING; VATERITE;

CALCIUM ALLOYS;

EID: 70349247819     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp902606x     Document Type: Article

References (54)

1. Addadi, L.; Raz, S.; Weiner, S. Adv. Mater. 2003, 15, 959.
2. Meldrum, F. C. Int. Mater. Rev. 2003, 48, 187.
3. Hasse, B.; Ehrenberg, H.; Marxen, J. C.; Becker, W.; Epple, M. Chem-Eur. J. 2000, 6, 3679.
4. Suzuki, M.; Nagasawa, N.; Kogure, T. Cryst. Growth Des. 2006, 6, 2004.
5. Mukkamala, S. B.; Anson, C. E.; Powell, A. K. J. Inorg. Biochem. 2006, 100, 1128.
6. Kulak, A. N.; Iddon, P.; Armes, S. P.; Cölfen, H.; Paris, O.; Wilson, R. M.; Meldrum, F. C. J. Am. Chem. Soc. 2007, 129, 3729.
7. Schlomach, J.; Quarch, K.; Kind, M. Chem. Eng. Technol. 2006, 29, 215.
8. Rieger, J.; Frechen, T.; Cox, G.; Heckmann, W.; Schmidt, C.; Theime, J. Faraday Discuss. 2007, 136, 265.
9. Mullin, J. W. Crystallization; Butterworth-Heinmann: Oxford, U.K., 1992.
10. Cölfen, H.; Mann, S. Angew. Chem., Int. Ed. 2003, 42, 2350.
11. Ogino, T.; Suzuki, T.; Sawada, K. Geochim. Cosmochim. Acta 1987, 51, 2757.
12. Rieger, J.; Hädicke, E.; Rau, I. U.; Boeckh, D. Tenside, Surfactants, Deterg. 1997, 34, 430.
13. Bolze, J.; Peng, B.; Dingenouts, N.; Panine, P.; Narayanan, T.; Ballauf, M. Langmuir 2002, 18, 56.
14. Faatz, M.; Gröhn, F.; Wegner, G. Adv. Mater. 2004, 16, 996.
15. Navrotzky, A. Proc. Natl. Acad. Sci. USA. 2004, 101, 12096.
16. Kerisit, S.; Cooke, D. J.; Spagnoli, D.; Parker, C. J. Mater. Chem. 2005, 15, 1454.
17. Wolf, S. E.; Leiterer, J.; Kappl, M.; Emmerling, F.; Tremel, W. J. Am. Chem. Soc. 2008, 130, 12342.
18. Clarkson, J. R.; Price, T. J.; Adams, C. J. J. Chem. Soc., Faraday Trans. 1992, 88, 243.
19. Gebauer, D.; Völkel, A.; Cölfen, H. Science 2008, 322, 1819.
20. Pouget, E. M.; Bomans, P. H. H.; Goos, J. A. C. M.; Frederik, P. M.; de Width, G.; Sommerijk, N. A. J. M. Science 2009, 323, 1455.
21. Brunenal, F.; Donadio, D.; Parrinello, M. J. Phys. Chem. B 2007, 111, 12219.
22. Di Tommaso, D.; de Leeuw, N. H. J. Phys. Chem. B 2008, 112, 6965.
23. de Leeuw, N. H.; Parker, S. C. J. Chem. Soc., Faraday Trans. 1997, 93, 467.
24. Kerisit, S.; Parker, S. C. J. Am. Chem. Soc. 2004, 126, 10152.
25. Spagnoli, D.; Kerisit, S.; Parker, S. C. J. Cryst. Growth 2006, 294, 103.
26. Martin, P.; Spagnoli, D.; Marmier, A.; Parker, S. C.; Sayle, D. C.; Watson, G. Mol. Simul. 2006, 32, 1079.
27. Quigley, D.; Rodger, P. M. J. Chem. Phys. 2008, 128, 221101.
28. Lamoureux, G.; Harder, E.; Vorohyov, I. V.; Roux, B.; Jr, A. D. M. Chem. Phys. Lett. 2006, 418, 245.
29. Archer, T. D.; Birse, S. E. A.; Doye, M. T.; Redfern, S. A. T.; Gale, J. D.; Cygan, R. T. Phys. Chem. Miner. 2003, 30, 416.
30. de Leeuw, N. H.; Parker, S. C. Phys. Chem. Chem. Phys. 2001, 3, 3217.
31. Smith, W.; Leslie, M.; Forester, T. R. DLPOLY, version 2.16; CCLRC, Darlesbury Laboratory: Darlesbury, England, 2006.
32. Miler, T.; Eleftheriou, M.; Pattnaik, P.; Ndirango, A.; Newns, D.; Martyna, G. J. Chem. Phys. 2002, 116, 8649.
33. Bussi, G.; Donadio, D.; Parrinello, M. J. J. Chem. Phys. 2007, 126, 014101.
34. Chodera, J. D.; Swope, W. C.; Pitera, J. W.; Seok, C.; Dill, K. A. J. Chem. Theory Comput. 2007, 3, 26.
35. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
36. The initial configuration for these simulations was a random distribution of calcium, carbonate, and water, which had been allowed to equilibrate at 300 K for 0.5 ns.
37. Any two ions within 3.62 Â of each other are said to be connected. The cluster sizes present are then calculated by examining these connections.
38. Di Tommaso, D.; and de Leeuw, N. H. Geochim Cosmochim Acta. 2009, DOI: 10.1016/j.gca.2009.06.003.
39. Wattenberg, H.; Timmerman, E. Ann. Hydrogr. Mar. Meteorol. 1936, 64, 23.
40. -1.
41. Michel, F. M.; MacDonald, J.; Feng, J.; Phillips, B. L.; Ehm, L.; Tarabrella, C.; Parise, J. B.; Reeder, R. J. Chem. Mater. 2008, 20, 4720.
42. Günther, C.; Becker, A.; Wolf, G.; Epple, M. Anorg. Allg. Chem. 2005, 631, 2830.
43. Wan, P.; Tong, H.; Zhu, Z.; Shen, X.; Yan, J.; Hu, J. Mater. Sci. Eng., A 2007, 458, 244.
44. Medeiros, S. K.; Albuquerque, E. L.; Jr., F. F. M.; Caetano, E. W. S.; Freire, V. N. Chem. Phys. Lett. 2007, 435, 59.
45. Winter, K. The influence of experimental parameters of the structrual variation of calcium carbonate grown in the presence of mono-L-glutamic and mono-L-aspartic acid. Presented in The Australian X-ray Analytical Association Inc. Technical Meeting, 2005.
46. Meyer, H. J. Angew. Chem. 1959, 71, 678.
47. Meyer, H. J. Fortsch. Mineral. 1960, 38, 186.
48. Kamhi, S. R. Acta Crystallogr. 1963, 16, 770.
49. Meyer, H. J. Z. Kristallogr. 1969, 128, 183.
50. Lippmann, F. Sedimentary Carbonate Minerals; Springer: New York, 1973.
51. Gabrielli, C.; Jaouhari, R..; Joiret, S.; Maurin, G. J. Raman Spectrosc. 2000, 31, 497.
52. Qualitatively similar results are observed for the clusters grown during the 300 K simulation.
53. Politi, Y.; Levi-Kalisman, Y.; Raz, S.; Wilt, F.; Addadi, L.; Weiner, S.; Sagi, I. Adv. Funct. Mater. 2006, 16, 1289.
54. Zhang, T. H.; Liu, X. Y. J. Am. Chem. Soc. 2007, 129, 13520.