Structured water in polyelectrolyte dendrimers: Understanding small angle neutron scattering results through atomistic simulation

Journal of Chemical Physics

Volumn 136, Issue 14, 2012, Pages

  Wu, Bin ^a,b   Kerkeni, Boutheïna ^c   Egami, Takeshi ^d,e   Do, Changwoo ^a   Liu, Yun ^f,g   Wang, Yongmei ^h   Porcar, Lionel ⁱ   Hong, Kunlun ^a   Smith, Sean C ^a   Liu, Emily L ^b   Smith, Gregory S ^a   Chen, Wei Ren ^a  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

^b RENSSELAER POLYTECHNIC INSTITUTE   (United States)

^c UNIVERSITÉ DE CARTHAGE   (Tunisia)

^d University of Tennessee Knoxville   (United States)

^e UNIVERSITY OF TENNESSEE   (United States)

^f University of Delaware   (United States)

^g NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

^h University of Memphis   (United States)

ⁱ INSTITUT LAUE LANGEVIN   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC MOLECULAR DYNAMICS; ATOMISTIC SIMULATIONS; AUTOCORRELATION FUNCTIONS; COMPUTATIONAL RESULTS; CONFINED WATER; FORM FACTORS; MATHEMATICAL APPROACH; MICROSTRUCTURE CHARACTERIZATION; NEUTRON SCATTERING EXPERIMENTS; POLYAMIDOAMINES; RADIUS OF GYRATION; SCATTERING CALCULATIONS; SCATTERING LENGTH DENSITY; STARBURST DENDRIMER; TRAJECTORY-BASED;

APPROXIMATION THEORY; HYDROCARBONS; MOLECULAR DYNAMICS; NEUTRON SCATTERING; POLYELECTROLYTES; REGRESSION ANALYSIS;

DENDRIMERS;

EID: 84859960944     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3697479     Document Type: Article

References (75)

1. M. Ballauff and C. N. Likos, Angew. Chem., Int. Ed. 43, 2998 (2004).
2. C. N. Likos, Soft Matter 2, 478 (2006).
3. C. C. Lee, J. A. MacKay, J.M. J. Fréchet, and F. C. Szoka, Nat. Biotechnol. 23, 1517 (2005).
4. D. Astruc, E. Boisselier, and C. Omelas, Chem. Rev. 110, 1857 (2010).
5. P. Welch and M. Muthukumar, Macromolecules 31, 5892 (1998).
6. I. Lee, B. D. Athey, A. W. Wetzel, W. Meixner, and J. R. Baker, Macromolecules 35, 4510 (2002).
7. P. K. Maiti, T. Çagun, S.-T. Lin, and W. A. Goddard, Macromolecules 38, 979 (2005).
8. H. Lee, J. R. Baker, and Ronald G. Larson, J. Phys. Chem. B 110, 4014 (2006).
9. P. K. Maiti and W. A. Goddard, J. Phys. Chem. B 110, 25628 (2006).
10. A. W. Opitz and N. J. Wagner, J. Polym. Sci., Part B: Polym. Phys. 44, 3062 (2006).
11. G. Giupponi, D. M. A. Buzza, and D. Adolf, Macromolecules 40, 5959 (2007).
12. K. Karatasos, Macromolecules 41,1025 (2008).
13. R. Blaak, S. Lehmann, and C. N. Likos, Macromolecules 41, 4452 (2008).
14. J. J. Freire, Soft Matter 4,2139 (2008).
15. J. S. K?os and J.-U. Sommer, Macromolecules 42, 4878 (2009).
16. Y. Liu, V. S. Bryantsev, M. S. Diallo, and W. A. Goddard, J. Am. Chem. Soc. 131, 2798 (2009).
17. I. Tanis and K. Karatasos, J. Phys. Chem. B. 113, 10984 (2009).
18. W. Tian and Y. Ma, J. Phys. Chem. B. 113, 13161 (2009).
19. S. Huißmann, A. Wynveen, C. N. Likos, and R. Blaak, J. Phys.: Condens. Matter 22, 232101 (2010).
20. S. Huißmann, C. N. Likos, and R. Blaak, J. Mater. Chem. 20, 10486 (2010).
21. W. Tian and Y. Ma, Soft Matter 6,1308 (2010).
22. J. S. Kłos and J.-U. Sommer, Macromolecules 43, 4418 (2010).
23. J. S. Kłos and J.-U. Sommer, Macromolecules 43, 10659 (2010).
24. H. Lee and Ronald G. Larson, Macromolecules 44,2291 (2011).
25. K. Karatasos and I. Tanis, Macromolecules 44, 6605 (2011).
26. S. Huißmann, C. N. Likos, and R. Blaak, Soft Matter 7, 8149 (2011).
27. S.-H. Chen, Annu. Rev. Phys. Chem. 37, 351 (1986).
28. Neutron, X-rays and Light: Scattering: Introduction to an Investigation Tool for Colloidal and Polymeric Systems, edited by P. Linder and Th. Zemb (North-Holland, Amsterdam, 1991).
29. Neutron, X-rays and Light: Scattering Methods Applied to Soft Condensed Matter, edited by P. Linder and Th. Zemb (North-Holland, Amsterdam, 2002).
30. W.-R. Chen, L. Porcar, Y. Liu, P. D. Butler, and L. J. Magid, Macromolecules 40, 5887 (2007).
31. L. Porcar, Y. Liu, R. Verduzco, K. Hong, P. D. Butler, L. J. Magid, G. S. Smith, and W.-R. Chen, J. Phys. Chem. B 112, 14772 (2008).
32. T. Li, L. Porcar, Y. Liu, P. D. Butler, and W.-R. Chen, Macromolecules 41, 8916 (2008).
33. L. Porcar, K. Hong, P. D. Butler, K. W. Herwig, G. S. Smith, Y. Liu, and W.-R. Chen, J. Phys. Chem. B 114, 1751 (2010).
34. Y. Liu, L. Porcar, K. Hong, C.-Y. Shew, X. Li, E. Liu, P. D. Butler, K.W. Herwig, G. S. Smith, andW.-R. Chen, J. Chem. Phys. 132, 124901 (2010).
35. Y. Liu, C.-Y. Chen, H.-L. Chen, K. Hong, C.-Y. Shew, X. Li, E. Liu, P. D. Butler, K. W. Herwig, G. S. Smith, L. Porcar, and W.-R. Chen, J. Phys. Chem. Lett. 1, 2020 (2010).
36. X. Li, M. Zamponi, K. Hong, L. Porcar, C.-Y. Shew, T. Jenkins, E. Liu, G. S. Smith, K. W. Herwig, Y. Liu, and W.-R. Chen, Soft Matter 7, 618 (2011).
37. K. Hong, Y. Liu, L. Porcar, D. Liu, C. Y. Gao, G. S. Smith, K. W. Herwig, S. Cai, X. Li, B. Wu, W.-R. Chen, and E. L. Liu, J. Phys.: Condens. Matter 24, 064116 (2012).
38. B. Wu, X. Li, C. Do, T.-W. Kim, Y. Liu, J. Yang, K. Hong, L. Porcar, C.-Y. Shew, E. L. Liu, G. S. Smith, K. W. Herwig, and W.-R. Chen, J. Chem. Phys. 135, 144903 (2011).
39. S. V. Lyulin, A. A. Darinskii, A. V. Lyulin, and M. A. J. Michels, Macromolecules 37, 4676 (2004).
40. In their own activities as scientific institutions, NIST and ORNL use many different materials, products, types of equipment, and services. However, NIST and ORNL do not approve, recommend, or endorse any product or proprietary material.
41. P. K. Maiti and B. Bagchi, Nano Lett. 6, 2478 (2006).
42. C. Jana, G. Jayamurugan, R. Ganapathy, P. K. Maiti, N. Jayaraman, and A. K. Sood, J. Chem. Phys. 124, 240719 (2006).
43. P. K. Maiti and B. Bagchi, J. Chem. Phys. 131, 214901 (2009).
44. J.Wang,W.Wang, P. A. Kollman, and D. A. Case, J. Mol. Graphics Modell. 25, 247 (2006).
45. J. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, and D. A. Case, J. Comput. Chem. 25, 1157 (2004).
46. D. A. Case, T. A. Darden, T. E. Cheatham III, C. L. Simmerling, J. Wang, R. E. Duke, R. Luo, R. C.Walker, W. Zhang, K. M. Merz, B. P. Roberts, B. Wang, S. Hayik, A. Roitberg, G. Seabra, I. Kolossvai, K. F. Wong, F. Paesani, J. Vanicek, J. Liu, X. Wu, S. R. Brozell, T. Steinbrecher, H. Gohlke, Q. Cai, X. Ye, J. Wang, M.-J. Hsieh, G. Cui, D. R. Roe, D. H. Mathews, M. G. Seetin, C. Sagui, V. Babin, T. Luchko, S. Gusarov, A. Kovalenko, and P. A. Kollman, AMBER 11, University of California, San Francisco, 2010.
47. W. L. Jorgensen, J. Am. Chem. Soc. 103, 335 (1981).
48. R. W. Pastor, B. R. Brooks, and A. Szabo, Mol. Phys. 65, 1409 (1988).
49. U. L. Essmann, L. Perera, M L. Berkowitz, T. Darden, H. Lee, and L. G. Pedersen, J. Chem. Phys. 103, 8577 (1995).
50. J. P. Ryckaert, G. Ciccotti, and H. J. C. Berendsn, J. Comput. Phys. 23, 327 (1977).
51. O. Spalla, in Neutron, X-rays and Light: Scattering Methods Applied to Soft Condensed Matter, edited by P. Linder and Th. Zemb (North-Holland, Amsterdam, 2002), pp. 49-71.
52. L. Belloni, J. Phys.: Condens. Matter 12, R549 (2000).
53. R. G. Horn and B. W. Ninham, in Micellar Solutions and Microemulsions: Structure, Dynamics, and Statistical Thermodynamics, edited by S.-H. Chen and R. Rajagopalan (Springer-Verlag, New York, 1990), pp. 81-97.
54. J. Israelachvili, Intermolecular & Surface Forces, 2nd ed. (Academic Press, Amsterdam, 1992).
55. J. W. Verwey and J. Th. G. Overbeek, Theory of the Stability of Lyophobic Colloids (Elsevier, Amsterdam, 1948).
56. C. Rau and V. A. Parsegian, Science 249, 1278 (1990).
57. C. Rau and V. A. Parsegian, Biophys. J. 61, 260 (1992).
58. N. Petsev and P. G. Vekilov, Phys. Rev. Lett. 84, 1339 (2000).
59. T. Suzuki, H. Endo, and M. Shibayama, Langmuir 24, 4537 (2008).
60. E. Mamontov, L. Vlcek, D. J. Wesolowski, P. T. Cummings, W. Wang, L. M. Anovitz, J. Rosenqvist, C. M. Brown, and V. Garcia Sakai, J. Phys. Chem. C 111, 4328 (2007).
61. J.-P. Hansen and I. R. McDonald, Theory of Simple Liquids, 3rd ed. (Elsevier, Amsterdam, 2006).
62. T. Egami and S. J. L. Billinge, Underneath the Bragg Peaks: Structural Analysis of Complex Materials (Pergamon, Amsterdam, 2003).
63. W. Humphrey, A. Dalke, and K. Schulten, J. Mol. Graphics 14, 33 (1996).
64. P. Debye and A. M. Bueche, J. Appl. Phys. 20, 518 (1949).
65. O. Glatter, Acta Phys. Austriaca 47, 83 (1977).
66. A. Guinier, G. Fournet, C. B. Walker, and K. L. Yudowitch, Small-Angle Scattering of X-Rays (Wiley, New York, 1955).
67. For example, see D. J. Price and C. L. Brooks, J. Chem. Phys. 121, 10096 (2004).
68. R. Kubo, Statistical Mechanics (North-Holland, Amsterdam, 1965).
69. Small Angle X-ray Scattering, edited by O. Glatter and O. Kratky (Academic, London, 1982).
70. L. Feigin and D. L. Svergun, Structure Analysis by Small-Angle X-Ray and Neutron Scattering (Plenum, New York, 1987).
71. S. Ciccariello, J. Math. Phys. 36, 219 (1995).
72. W. Gille, Eur. Phys. J. B 17, 371 (2000).
73. O. Glatter, in Small Angle X-ray Scattering, edited by O. Glatter and O. Kratky (Academic, London, 1982), pp. 167-196.
74. O. Glatter, in Neutron, X-rays and Light: Scattering: Introduction to an Investigation Tool for Colloidal and Polymeric Systems, edited by P. Linder and Th. Zemb (North-Holland, Amsterdam, 1991), pp. 33-82.
75. O. Glatter, in Neutron, X-rays and Light: Scattering Methods Applied to Soft Condensed Matter, edited by P. Linder and Th. Zemb (North-Holland, Amsterdam, 2002), pp. 73-102.