Properties of water confined in hydroxyapatite nanopores as derived from molecular dynamics simulations

Theoretical Chemistry Accounts

Volumn 134, Issue 5, 2015, Pages

  Pham, Thanh Tung ^a   Lemaire, Thibault ^a   Capiez Lernout, Evangéline ^b   Lewerenz, Marius ^b   To, Quy Dong ^b   Christie, Jamieson K ^c,d   Di Tommaso, Devis ^e   de Leeuw, Nora H ^c   Naili, Salah ^a  

^a UNIVERSITÉ PARIS EST CRÉTEIL   (France)

^b Université Paris Est Créteil   (France)

^c UNIVERSITY COLLEGE LONDON   (United Kingdom)

^d LOUGHBOROUGH UNIVERSITY   (United Kingdom)

^e QUEEN MARY UNIVERSITY OF LONDON   (United Kingdom)

Author keywords

Bone fluid flow; Hydroxyapatite; Nanopores; Water properties

Indexed keywords

EID: 84928378305     PISSN: 1432881X     EISSN: 14322234     Source Type: Journal    
DOI: 10.1007/s00214-015-1653-3     Document Type: Article

References (82)

1. Narasaraju TSB, Phebe DE (1996) J Mater Sci 31(1):1
2. Fratzl P, Gupta HS, Paschalis EP, Roschger P (2004) J Mater Chem 14(14):2115
3. Kenny SM, Buggy M (2003) J Mater Sci Mater Med 14(11):923
4. Oddou C, Lemaire T, Pierre J, David B (2011) In: Vafai K (ed) Porous media: applications in biological systems and biotechnology. CRC Press, Boca Raton, pp 75–119
5. Robinson RA, Elliott SR (1957) J Bone Joint Surg 39(1):167
6. Timmins PA, Wall JC (1977) Calcif Tissue Res 23(1):1. doi:10.1007/BF02012759
7. Tate MLK (2003) J Biomech 36(10):1409
8. Cowin SC, Gailani G, Benalla M (2009) Philos Trans R Soc A 367:3401
9. Rohan E, Naili S, Cimrman R, Lemaire T (2012) J Mech Phys Solids 60(5):857
10. Lemaire T, Capiez-Lernout E, Kaiser J, Naili S, Rohan E, Sansalone V (2011) Bull Math Biol 73:2649
11. Rohan E, Naili S, Cimrman R, Lemaire T (2012) Comptes Rendus Mecanique 340(10):688
12. Norrish K (1954) Disc Faraday Soc 18:120
13. Karniadakis G, Beskok A, Aluru NR (2006) Microflows and nanoflows: fundamentals and simulation, vol 29. Springer, Berlin
14. Stephen W, Wolfie T (1986) FEBS Lett 206(2):262. doi:10.1016/0014-5793(86)80993-0. http://www.sciencedirect.com/science/article/pii/0014579386809930
15. Sudarsanan K, Young RA (1969) Acta Crystallogr Sect B 25(8):1534. doi:10.1107/S0567740869004298
16. de Leeuw NH, Parker SC (1998) Phys Rev B 58:13901. doi:10.1103/PhysRevB.58.13901
17. de Leeuw NH (2004) Phys Chem Chem Phys 6:1860. doi:10.1039/B313242K
18. Dick BG, Overhauser AW (1958) Phys Rev 112:90. doi:10.1103/PhysRev.112.90
19. Errington JR, Debenedetti PG (2001) Nature 409:318
20. Essmann U, Perera L, Berkowitz ML, Darden T, Lee H, Pedersen LG (1995) J Chem Phys 103(19):8577. doi:10.1063/1.470117. http://scitation.aip.org/content/aip/journal/jcp/103/19/10.1063/1.470117
21. Todorov IT, Smithand W, Trachenko K, Dove MT (2006) J Mater Chem 16:1911. doi:10.1039/B517931A
22. Nosé S (1984) J Chem Phys 81(1):511. doi:10.1063/1.447334. http://scitation.aip.org/content/aip/journal/jcp/81/1/10.1063/1.447334
23. Wolthers M, Di Tommaso D, Du Z, de Leeuw NH (2012) Phys Chem Chem Phys 14:15145. doi:10.1039/C2CP42290E
24. Ruiz-Hernandez S, Grau-Crespo NR, Almora-Barrios R, Wolthers M, Ruiz-Salvador AR, Fernandez N, de Leeuw NH (2012) Chem Eur J 18:9828
25. de Leeuw NH, Parker SC (2001) Phys Chem Chem Phys 3:3217
26. Bako I, Hutter J, Palinkas G (2002) J Chem Phys 117(21):9838. doi:10.1063/1.1517039. http://scitation.aip.org/content/aip/journal/jcp/117/21/10.1063/1.1517039
27. Odutola JA, Dyke TR (1980) J Chem Phys 72(9):5062. doi:10.1063/1.439795. http://scitation.aip.org/content/aip/journal/jcp/72/9/10.1063/1.439795
28. Chandra A (2000) Phys Rev Lett 85:768. doi:10.1103/PhysRevLett.85.768. http://link.aps.org/doi/10.1103/PhysRevLett.85.768
29. Wright K, Cygan RT, Slater B (2001) Phys Chem Chem Phys 3:839. doi:10.1039/B006130L
30. Kerisit S, Parker SC, Harding JH (2003) J Phys Chem B 107(31):7676. doi:10.1021/jp034201b
31. Kerisit S, Parker SC (2004) J Am Chem Soc 126(32):10152. doi:10.1021/ja0487776. http://dx.doi.org/10.1021/ja0487776
32. Cooke DJ, Elliott JA (2007) J Chem Phys 127(10):104706. doi:10.1063/1.2756840. http://scitation.aip.org/content/aip/journal/jcp/127/10/10.1063/1.2756840
33. Perry T IV, Cygan RT, Mitchell R (2007) Geochimica et Cosmochimica Acta 71(24):5876. doi:10.1016/j.gca.2007.08.030. http://www.sciencedirect.com/science/article/pii/S0016703707005182
34. Raiteri P, Gale JD, Quigley D, Rodger PM (2010) J Phys Chem C 114(13):5997. doi:10.1021/jp910977a
35. Gale JD, Raiteri P, van Duin ACT (2011) Phys Chem Chem Phys 13:16666. doi:10.1039/C1CP21034C
36. Villegas-Jimenez A, Mucci A, Whitehead MA (2009) Langmuir 25(12):6813. doi:10.1021/la803652x
37. Lardge JS, Duffy DM, Gillan MJ, Watkins M (2010) J Phys Chem C 114(6):2664. doi:10.1021/jp909593p
38. Heberling F, Trainor TP, Lützenkirchen J, Eng P, Denecke MA, Bosbach D (2011) J Colloid Interface Sci 354(2):843. doi:10.1016/j.jcis.2010.10.047. http://www.sciencedirect.com/science/article/pii/S0021979710012336
39. Hiemstra T, Venema P, Van Riemsdijk WH (1996) J Colloid Interface Sci 184(2):680. doi:10.1006/jcis.1996.0666. http://www.sciencedirect.com/science/article/pii/S0021979796906669
40. Fenter P, Geissbühler P, Dimasi E, Srajer G, Sorensen LB, Sturchio NC (2000) Geochimica et Cosmochimica Acta 64(7):1221. doi:10.1016/S0016-7037(99)00403-2. http://www.sciencedirect.com/science/article/pii/S0016703799004032
41. Bruneval F, Donadio D, Parrinello M (2007) J Phys Chem B 111(42):12219. doi:10.1021/jp0728306
42. Freeman CL, Harding JH, Cooke DJ, Elliott JA, Lardge JS, Duffy DM (2007) J Phys Chem C 111(32):11943. doi:10.1021/jp071887p
43. Beveridge DL, DiCapua FM (1989) Ann Rev Biophys Biophys Chem 18:431
44. David F, Vokhmin V, Ionova G (2001) J Mol Liquids 90:45–62
45. Hofer TS, Tran HT, Schwenk CF, Rode BM (2004) J Comput Chem 90:211–217
46. Di Tommaso NH, de Leeuw D (2010) Crystal Growth Design 10:4292–4302
47. Dang LX, Smith DE (1993) J Chem Phys 99:4229
48. Berendsen HJC, Grigera JR, Straatsma TP (1987) J Phys Chem 91:6269
49. Pan H, Tao J, Wu T, Tang R (2007) Front Chem China 2(2):156. doi:10.1007/s11458-007-0032-6
50. Sit PHL, Marzari N (2005) J Chem Phys 122:204510
51. Arismendi-Arrieta D, Medina JS, Fanourgakis GS, Prosmiti R, Delgado-Barrio G (2014) Appl Radiat Isotopes 83(Part B):115. doi:10.1016/j.apradiso.2013.01.020. http://www.sciencedirect.com/science/article/pii/S0969804313000213
52. Medina JS, Prosmiti R, Villarreal P, Delgado-Barrio G, Winter G, Gonzalez B, Aleman JV, Collado C (2011) Chem Phys 388(1–3):9. doi:10.1016/j.chemphys.2011.07.001. http://www.sciencedirect.com/science/article/pii/S0301010411002813
53. Soper AK, Phillips MG (1986) Chem Phys 107(1):47. doi:10.1016/0301-0104(86)85058-3. http://www.sciencedirect.com/science/article/pii/0301010486850583
54. Di Tommaso D, de Leeuw NH (2008) J Phys Chem B 112(23):6965. doi:10.1021/jp801070b. http://pubs.acs.org/doi/abs/10.1021/jp801070b
55. Tang E, Di Tommaso D, de Leeuw NH (2009) J Chem Phys 130(23):234502. doi:10.1063/1.3143952. http://scitation.aip.org/content/aip/journal/jcp/130/23/10.1063/1.3143952
56. Einstein A (1956) Investigations on the theory of the Brownian movement. Dover, New York
57. Dünweg B, Kremer K (1993) J Chem Phys 99(9):6983. doi:10.1063/1.465445. http://scitation.aip.org/content/aip/journal/jcp/99/9/10.1063/1.465445
58. Yeh IC, Hummer G (2004) J Phys Chem B 108(40):15873. doi:10.1021/jp0477147. http://pubs.acs.org/doi/abs/10.1021/jp0477147
59. Todd BD, Evans DJ, Daivis PJ (1995) Phys Rev E 52:1627. doi:10.1103/PhysRevE.52.1627. http://link.aps.org/doi/10.1103/PhysRevE.52.1627
60. Botan A, Rotenberg B, Marry V, Turq P, Noetinger B (2011) J Phys Chem C 115(32):16109. doi:10.1021/jp204772c. http://pubs.acs.org/doi/abs/10.1021/jp204772c
61. Kestin J, Sokolov M, Wakeham WA (1978) J Phys Chem Ref Data 7(3):941. doi:10.1063/1.555581. http://scitation.aip.org/content/aip/journal/jpcrd/7/3/10.1063/1.555581
62. Bird RB, Warren ES, Edwin NL (2007) Transport phenomena, revised, 2nd edn. Wiley, New York
63. Markesteijn AP, Hartkamp R, Luding S, Westerweel J (2012) J Chem Phys 136(13):134104. doi:10.1063/1.3697977. http://scitation.aip.org/content/aip/journal/jcp/136/13/10.1063/1.3697977
64. Fanourgakis GS, Medina JS, R P (2012) J Phys Chem A 116:2564–2570
65. Guevara-Carrion G, Vrabec J, Hasse H (2011) J Chem Phys 134(7):074508. doi:10.1063/1.3515262. http://scitation.aip.org/content/aip/journal/jcp/134/7/10.1063/1.3515262
66. Gonzalez MA, Abascal JLF (2010) J Chem Phys 132(9):096101. doi:10.1063/1.3330544. http://scitation.aip.org/content/aip/journal/jcp/132/9/10.1063/1.3330544
67. Fanourgakis GS, Medina JS, Prosmiti R (2012) J Phys Chem A 116(10):2564. doi:10.1021/jp211952y. http://pubs.acs.org/doi/abs/10.1021/jp211952y
68. Wensink EJW, Hoffmann AC, van Maaren PJ, van der Spoel D (2003) J Chem Phys 119(14):7308. doi:10.1063/1.1607918. http://scitation.aip.org/content/aip/journal/jcp/119/14/10.1063/1.1607918
69. Bertolini D, Tani A (1995) Phys Rev E 52:1699. doi:10.1103/PhysRevE.52.1699. http://link.aps.org/doi/10.1103/PhysRevE.52.1699
70. Wu Y, Tepper HL, Voth GA (2006) J Chem Phys 124(2):024503. doi:10.1063/1.2136877. http://scitation.aip.org/content/aip/journal/jcp/124/2/10.1063/1.2136877
71. Slusher JT (2000) Mol Phys 98(5):287. doi:10.1080/00268970009483292
72. Jorgensen WL (1986) J Phys Chem 90(7):1276. doi:10.1021/j100398a015. http://pubs.acs.org/doi/abs/10.1021/j100398a015
73. Glattli A, Daura X, van Gunsteren WF (2002) J Chem Phys 116(22):9811. doi:10.1063/1.1476316. http://scitation.aip.org/content/aip/journal/jcp/116/22/10.1063/1.1476316
74. Hess B (2002) J Chem Phys 116(1):209. doi:10.1063/1.1421362. http://scitation.aip.org/content/aip/journal/jcp/116/1/10.1063/1.1421362
75. Balasubramanian S, Mundy CJ, Klein ML (1996) J Chem Phys 105(24):11190. doi:10.1063/1.472918. http://scitation.aip.org/content/aip/journal/jcp/105/24/10.1063/1.472918
76. Guo GJ, Zhang YG (2001) Mol Phys 99(4):283. doi:10.1080/00268970010011762
77. Smith PE, van Gunsteren WF (1993) Chem Phys Lett 215(4):315. doi:10.1016/0009-2614(93)85720-9. http://www.sciencedirect.com/science/article/pii/0009261493857209
78. Harris KR, Woolf LA (2004) J Chem Eng Data 49(4):1064. doi:10.1021/je049918m. http://pubs.acs.org/doi/abs/10.1021/je049918m
79. Ellis JS, Thompson M (2004) Phys Chem Chem Phys 6:4928
80. Bocquet L, Charlaix E (2010) Chem Soc Rev 39:1073
81. Sendner C, Horinek D, Bocquet L, Netz RR (2009) Langmuir 25(18):10768
82. Joschek S, Nies B, Krotz R, Gopferich A (2000) Biomaterials 21(16):1645