Structure of hydrated poly(d, l -lactic acid) studied with X-ray diffraction and molecular simulation methods

Macromolecules

Volumn 45, Issue 11, 2012, Pages 4896-4906

  Li, Xianfeng ^a   Murthy, N Sanjeeva ^b   Latour, Robert A ^a  

^a Clemson University   (United States)

^b RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC LEVELS; BULK AMORPHOUS; CARBONYL OXYGEN; COMPUTER MODELING; ESTER GROUPS; HYDROGEN BONDING INTERACTIONS; MOLECULAR SIMULATIONS; PARTIAL STRUCTURE FUNCTIONS; POLY(D ,L-LACTIC ACID); RADIAL DISTRIBUTION FUNCTIONS; REALISTIC MODEL; SAMPLING SCHEMES; STRUCTURE FUNCTIONS; WATER UPTAKE; X-RAY DIFFRACTION MEASUREMENTS;

ETHERS; HYDROGEN BONDS; LACTIC ACID; MOLECULAR STRUCTURE; ORGANIC COMPOUNDS; OXYGEN; POLYMERS; X RAY DIFFRACTION;

HYDRATION;

EID: 84862195349     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma3004778     Document Type: Article

References (53)

1. Barrows, T. H. Clin. Mater. 1986, 1, 233-257
2. Brocchini, J.; James, K.; Tangpasuthadol, V.; Kohn, J. J. Biomed. Mater. Res. 1998, 42, 66-75
3. Chandra, R.; Rustgi, R. Prog. Polym. Sci. 1998, 23, 1273-1335
4. Middleton, J. C.; Tipton, A. J. Biomaterials 2000, 21, 2335-2346
5. Kumar, N.; Ravikumar, M. N.; Domb, A. J. Adv. Drug Delivery Rev. 2001, 53, 23-44
6. Formin, V. A. Prog. Rubber Plast. Technol. 2001, 17, 186-204
7. Holten, C. H. Lactic Acid; Verlag Chemie: Berlin, 1971.
8. Li, S.; Garreau, H.; Vert, M. J. Mater. Sci.: Mater. Med. 1990, 1, 198-206
9. Li, S.; Vert, M. Macromolecules 1994, 27, 3107-3110
10. Siparsky, G. L.; Voorhees, K. J.; Dorgan, J. R.; Schilling, K. J. Environ. Polym. Degrad. 1997, 5, 125-136
11. Blomqvist, J.; Mannfors, B.; Pietilä, L.-O. Polymer 2002, 43, 4571-4583
12. Entrialgo-Castaño, M.; Lendlein, A.; Hofmann, D. Adv. Eng. Mater. 2006, 8, 434-439
13. Entrialgo-Castaño, M.; Salvucci, A. E.; Lendlein, A.; Hofmann, D. Macromol. Symp. 2008, 269, 47-64
14. Hofmann, D.; Entrialgo-Castaño, M.; Kratz, K.; Lendlein, A. Adv. Mater. 2009, 21, 3237-3245
15. Gautieri, A.; Mezzanzanica, A.; Motta, A.; Redealli, A.; Vesentini, S. J. Mol. Model. 2012, 18, 1495-1502
16. Li, X.; Murthy, N. S.; Latour, R. A. Macromolecules 2011, 44, 5452-5464
17. Li, X.; Latour, R. A.; Stuart, S. J. J. Chem. Phys. 2009, 130 (174106) 1-9
18. Li, X.; Latour, R. A. J. Comput. Chem. 2011, 32, 1091-1100
19. Li, X.; Latour, R. A. Polymer 2009, 50, 4139-4149
20. Tschöp, W.; Kremer, K.; Batoulis, J.; Bürger, T.; Hahn, O. Acta Polym. 1998, 49, 61-74
21. Leó n, S.; van der Vegt, N.; Delle Site, L.; Kremer, K. Macromolecules 2005, 38, 8078-8092
22. Hess, B.; Leó n, S.; van der Vegt, N.; Kremer, K. Soft Matter 2006, 2, 409-414
23. Srinivas, G.; Discher, D. E.; Klein, M. L. Nat. Mater. 2003, 3, 638-644
24. Reith, D.; Meyer, H.; Müller-Plathe, F. Macromolecules 2001, 34, 2335-2345
25. Milano, G.; Goudeau, S.; Müller-Plathe, F. J. Polym. Sci., Part B: Polym. Phys. 2005, 43, 871-885
26. Hammersley, A. P. FIT2D V10.3 Reference Manual V4.0, European Synchrotron Radiation Facility, 1998.
27. Thompson, J. W.; Billinge, S. J. L. J. Appl. Crystallogr. 2004, 37, 678-678
28. Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H.; Teller, E. J. Chem. Phys. 1953, 21, 1087-1092
29. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. J. Comput. Chem. 1983, 4, 187-217
30. MacKerell, A. D.; Bashford, D.; Bellott, M.; Dunbrack, R. L.; Evanseck, J. D.; Field, M. J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F. T. K.; Mattos, C.; Michnick, S.; Ngo, T.; Nguyen, D. T.; Prodhom, B.; Reiher, W. E.; Roux, B.; Schlenkrich, M.; Smith, J. C.; Stote, R.; Straub, J.; Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. J. Phys. Chem. B 1998, 102, 3586-3616
31. Andersen, H. C. J. Chem. Phys. 1980, 72, 2384-2393
32. Nosé, S. Mol. Phys. 1984, 52, 255-268
33. Hoover, W. G. Phys. Rev. A 1985, 31, 1695-1697
34. Allen, M.; Tildesly, D.; Computer Simulation of Liquids; Oxford University Press: Oxford, 1991.
35. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213-222
36. Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654-3665
37. Dinur, U.; Hagler, A. T. In Reviews in Computational Chemistry; Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH Publishers: New York, 1991; Vol. 2, pp 99-164.
38. Maple, J. R.; Hwang, M. J.; Stockfisch, T. P.; Dinur, U.; Waldman, M.; Ewig, C. S.; Hagler, A. T. J. Comput. Chem. 1994, 15, 162-182
39. Blomqvist, J.; Mannfors, B.; Pietilä, L.-O. J. Mol. Struct. 2000, 531, 359-374
40. Chen, C.; Depa, P.; Maranasa, J. K. J. Chem. Phys. 2008, 128, 124906
41. Mavrantzas, V. G.; Boone, T. D.; Zervopoulou, E.; Theodorou, D. N. Macromolecules 1999, 32, 5072-5096
42. Keen, D. A. J. Appl. Crystallogr. 2001, 34, 172-177
43. Fritz, L.; Hofmann, D. Polymer 1997, 38, 1035-1045
44. Marque, G.; Neyertz, S.; Verdu, J.; Prunier, V.; Brown, D. Macromolecules 2008, 41, 3349-3362
45. Mezei, M. J. Comput. Chem. 2003, 31, 2658-2668
46. McDonald, I. K.; Thornton, J. M. J. Mol. Biol. 1994, 238, 777-793
47. Dorati, R.; Genta, I.; Colonna, C.; Modena, T.; Pavanetto, F.; Perugini, P.; Conti, B. Polym. Degrad. Stab. 2007, 92, 1660-1668
48. Zheng, X. T.; Zhou, S. B.; Yu, X. J.; Li, X. H.; Feng, B.; Qu, S. X.; Weng, J. J. Biomed. Mater. Res., Part B 2008, 86B, 170-180
49. Ali, S. A. M.; Doherty, P. J.; Williams, D. F. J. Biomed. Mater. Res. 1993, 27, 1409-1418
50. Humphrey, W.; Dalke, A.; Schulten, K. J. Mol. Graphics 1996, 14, 33-38
51. Wikfeldt, K. T.; Leetmaa, K.; Ljungberg, M. P.; Nilsson, A.; Pettersson, L. G. J. Phys. Chem. B 2009, 113, 6246-6255
52. Mancinelli, R.; Imberti, S.; Soper, A. K.; Liu, K. H.; Mou, C. Y.; Bruni, F.; Ricci, M. A. J. Phys. Chem. B 2009, 113, 16169-16177
53. Zhang, R.; Lev, B.; Cuervo, J. E.; Noskov, S. Y.; Salahub, D. R. Adv. Quantum Chem. 2010, 59, 353-400