Predicting polymeric crystal structures by evolutionary algorithms

Journal of Chemical Physics

Volumn 141, Issue 15, 2014, Pages

  Zhu, Qiang ^a   Sharma, Vinit ^b   Oganov, Artem R ^a,c,d   Ramprasad, Ramamurthy ^b  

^a STONY BROOK UNIVERSITY   (United States)

^b UNIVERSITY OF CONNECTICUT   (United States)

^c MOSCOW INSTITUTE OF PHYSICS AND TECHNOLOGY   (Russian Federation)

^d NORTHWESTERN POLYTECHNICAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ACETAL RESINS; AROMATIC COMPOUNDS; CHLORINE COMPOUNDS; CRYSTAL STRUCTURE; FLUORINE COMPOUNDS; FORECASTING; NYLON POLYMERS; POLYPHENYLENE OXIDES; POLYVINYL CHLORIDES; SULFUR COMPOUNDS;

BUILDING BLOCKES; EFFICIENT DESIGNS; EVOLUTIONARY SEARCH; INITIAL STRUCTURES; LINEAR POLYMERS; POLY(GLYCOLIC ACID); POLY(P-PHENYLENE SULFIDE); POLY(VINYLIDENE FLUORIDE);

EVOLUTIONARY ALGORITHMS;

EID: 84908052683     PISSN: 00219606     EISSN: 10897690     Source Type: Journal    
DOI: 10.1063/1.4897337     Document Type: Article

References (61)

1. Modern Methods of Crystal Structure Prediction, edited by A. R. Oganov (Wiley-VCH, Weinheim, 2010).
2. A. R. Oganov, A. O. Lyakhov, and M. Valle, Acc. Chem. Res. 44, 227-237 (2011). 10.1021/ar1001318
3. M. A. Neumann, F. J. J. Leusen, and J. Kendrick, Angew. Chem., Int. Ed. 47, 2427-2430 (2008). 10.1002/anie.200704247
4. M. U. Schmidt and U. Englert, J. Chem. Soc., Dalton Trans. 1996, 2077-2082. 10.1039/DT9960002077
5. C. J. Pickard and R. J. Needs, Nat. Mater. 7, 775-779 (2008). 10.1038/nmat2261
6. J. P. M. Lommerse et al., Acta Cryst. B 56, 697-714 (2000). 10.1107/S0108768100004584
7. W. D. S. Motherwell et al., Acta Cryst. B 58, 647-661 (2002). 10.1107/S0108768102005669
8. G. M. Day et al., Acta Cryst. B 61, 511-527 (2005). 10.1107/S0108768105016563
9. G. M. Day et al., Acta Cryst. B 65, 107-125 (2009). 10.1107/S0108768109004066
10. D. A. Bardwell et al., Acta Cryst. B 67, 535-551 (2011). 10.1107/S0108768111042868
11. S. L. Price, Chem. Soc. Rev. 43, 2098-2111 (2014). 10.1039/C3CS60279F
12. L. Zhu and Q. Wang, Macromolecules 45, 2937-2954 (2012). 10.1021/ma2024057
13. B. Chu, X. Zhou, K. Ren, B. Neese, M. Lin, Q. Wang, F. Bauer, and Q. M. Zhang, Science 313, 334-336 (2006). 10.1126/science.1127798
14. A. Facchetti, Chem. Mater. 23, 733-758 (2011). 10.1021/cm102419z
15. Y.-g. Ha, J. D. Emery, M. J. Bedzyk, H. Usta, A. Facchetti, and T. J. Marks, J. Am. Chem. Soc. 133, 10239-10250 (2011). 10.1021/ja202755x
16. C. Wang, G. Pilania, S. Boggs, S. Kumar, C. Breneman, and R. Ramprasad, Polymer 55, 979-988 (2014). 10.1016/j.polymer.2013.12.069
17. V. Sharma et al., Nat. Commun. 5, 4845 (2014). 10.1038/ncomms5845
18. N. Karasawa and W. A. I. Goddard, Macromolecules 25, 7268-7281 (1992). 10.1021/ma00052a031
19. R. A. Sorensen, W. B. Liau, and R. H. Boyd, Macromolecules 21, 194-199 (1988). 10.1021/ma00179a038
20. J. Aerts, Polym. Bull. 36, 645-652 (1996). 10.1007/BF00342458
21. S. León, J. Navas, and C. Alemán, Polymer 40, 7351-7358 (1999). 10.1016/S0032-3861(99)00089-0
22. Q. Zhu, A. R. Oganov, C. W. Glass, and H. T. Stokes, Acta Cryst. B 68, 215-226 (2012). 10.1107/S0108768112017466
23. A. R. Oganov and C. W. Glass, J. Chem. Phys. 124, 244704 (2006). 10.1063/1.2210932
24. A. O. Lyakhov, A. R. Oganov, H. T. Stokes, and Q. Zhu, Comput. Phys. Commun. 184, 1172-1182 (2013). 10.1016/j.cpc.2012.12.009
25. X.-F. Zhou, X. Dong, A. R. Oganov, Q. Zhu, Y. Tian, and H.-T. Wang, Phys. Rev. Lett. 112, 085502 (2014). 10.1103/PhysRevLett.112.085502
26. Q. Zhu, L. Li, A. R. Oganov, and P. B. Allen, Phys. Rev. B 87, 195317 (2013). 10.1103/PhysRevB.87.195317
27. A. Dzyabchenko, J. Struct. Chem. 25, 416-420 (1984). 10.1007/BF00749334
28. A. R. Oganov and M. Valle, J. Chem. Phys. 130, 104504 (2009). 10.1063/1.3079326
29. A. O. Lyakhov, A. R. Oganov, and M. Valle, Comput. Phys. Commun. 181, 1623-1632 (2010). 10.1016/j.cpc.2010.06.007
30. P. E. Blöchl, Phys. Rev. B 50, 17953-17979 (1994). 10.1103/PhysRevB.50.17953
31. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169-11186 (1996). 10.1103/PhysRevB.54.11169
32. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865-3868 (1996). 10.1103/PhysRevLett.77.3865
33. J. Klimes and A. Michaelides, J. Chem. Phys. 137, 120901 (2012). 10.1063/1.4754130
34. A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009). 10.1103/PhysRevLett.102.073005
35. C.-S. Liu, G. Pilania, C.-C. Wang, and R. Ramprasad, J. Phys. Chem. A 116, 9347-9352 (2012). 10.1021/jp3005844
36. T. Bucko, J. Hafner, S. Lebegue, and J. G. Angyan, J. Phys. Chem. A 114, 11814-11824 (2010). 10.1021/jp106469x
37. G. Avitabile, R. Napolitano, B. Pirozzi, K. D. Rouse, M. W. Thomas, and B. T. M. Willis, J. Polym. Sci., Polym. Lett. Ed. 13, 351-355 (1975). 10.1002/pol.1975.130130607
38. R. L. Miller and L. E. Nielsen, J. Poly. Sci. 44, 391-395 (1960). 10.1002/pol.1960.1204414410
39. Q. Zhu, J. E. Fischer, R. Zusok, and S. Roth, Solid State Commun. 83, 179-183 (1992). 10.1016/0038-1098(92)90832-T
40. C. M. Zicovich-Wilson, B. Kirtman, B. Civalleri, and A. Ramirez-Solis, Phys. Chem. Chem. Phys. 12, 3289-3293 (2010). 10.1039/b918539a
41. X.-D. Wen, L. Hand, V. Labet, T. Yang, R. Hoffmann, N. W. Ashcroft, A. R. Oganov, and A. O. Lyakhov, Proc. Natl. Acad. Sci. U.S.A. 108, 6833-6837 (2011). 10.1073/pnas.1103145108
42. G. Carazzolo and M. Mammi, J. Polym. Sci., Part A: Gen. Pap. 1, 965-983 (1963). 10.1002/pol.1963.100010311
43. A. J. Lovinger, Macromolecules 14, 322-325 (1981). 10.1021/ma50003a018
44. M. Li, H. J. Wondergem, M.-J. Spijkman, K. Asadi, I. Katsouras, P. W. Blom, and D. M. de Leeuw, Nat. Mater. 12, 433-438 (2013). 10.1038/nmat3577
45. N. J. Ramer and K. A. Stiso, Polymer 46, 10431-10436 (2005). 10.1016/j.polymer.2005.08.064
46. N. J. Ramer, T. Marrone, and K. A. Stiso, Polymer 47, 7160-7165 (2006). 10.1016/j.polymer.2006.08.012
47. See supplementary material at http://dx.doi.org/10.1063/1.4897337 E-JCPSA6-141-021439 for all other metastable structures of PVDF and nylon-6 in cif format.
48. S. Dasgupta, W. B. Hammond, and W. A. Goddard, J. Am. Chem. Soc. 118, 12291-12301 (1996). 10.1021/ja944125d
49. D. R. Holmes, C. W. Bunn, and D. J. Smith, J. Polym. Sci. 17, 159-177 (1955). 10.1002/pol.1955.120178401
50. H. Arimoto, M. Ishibashi, M. Hirai, and Y. Chatani, J. Polym. Sci., Part A: Gen. Pap. 3, 317-326 (1965). 10.1002/pol.1965.100030132
51. Y. Li and W. A. Goddard, Macromolecules 35, 8440-8455 (2002). 10.1021/ma020815n
52. J. Sugiyama, R. Vuong, and H. Chanzy, Macromolecules 24, 4168-4175 (1991). 10.1021/ma00014a033
53. R. J. Viëtor, K. Mazeau, M. Lakin, and S. Pérez, Biopolymers 54, 342-354 (2000). 10.1002/1097-0282(20001015)54:5<342::AID-BIP50>3.0.CO;2-O
54. Y. Nishiyama, G. P. Johnson, A. D. French, V. T. Forsyth, and P. Langan, Biomacromolecules 9, 3133-3140 (2008). 10.1021/bm800726v
55. T. Bučko, S. Lebègue, J. Hafner, and J. G. Ángyán, Phys. Rev. B 87, 064110 (2013). 10.1103/PhysRevB.87.064110
56. J. Klimes, D. R. Bowler, and A. Michaelides, J. Phys: Condens. Matter 22, 022201 (2010). 10.1088/0953-8984/22/2/022201
57. Y. Nishiyama, J. Sugiyama, H. Chanzy, and P. Langan, J. Am. Chem. Soc. 125, 14300-14306 (2003). 10.1021/ja037055w
58. T. Bucko, D. Tunega, J. G. Angyan, and J. Hafner, J. Phys. Chem. A 115, 10097-10105 (2011). 10.1021/jp205827y
59. Q. Zhu, A. R. Oganov, M. A. Salvadó, P. Pertierra, and A. O. Lyakhov, Phys. Rev. B 83, 193410 (2011). 10.1103/PhysRevB.83.193410
60. A. O. Lyakhov and A. R. Oganov, Phys. Rev. B 84, 092103 (2011). 10.1103/PhysRevB.84.092103
61. Q. Zeng, A. R. Oganov, A. O. Lyakhov, C. Xie, X. Zhang, J. Zhang, Q. Zhu, B. Wei, I. Grigorenko, L. Zhang et al., Acta Cryst. C 70, 76-84 (2014). 10.1107/S2053229613027861