Structure factor and rheology of chain molecules from molecular dynamics

Journal of Chemical Physics

Volumn 138, Issue 18, 2013, Pages

  Castrejón González, Omar ^a   Castillo Tejas, Jorge ^b   Manero, Octavio ^c   Alvarado, Juan F J ^a  

^a DEPARTAMENTO DE INGENIERÍA QUÍMICA   (Mexico)

^b CENTRO TLAXCALA DE BIOLOGÍA DE LA CONDUCTA   (Mexico)

^c INSTITUTO DE INVESTIGACIONES EN MATERIALES   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPIC PATTERNS; FINITELY EXTENSIBLE NONLINEAR ELASTICS; LENNARD-JONES FORCES; MOLECULAR CONFORMATION; MULTIPLE TIME SCALE ALGORITHMS; NON EQUILIBRIUM MOLECULAR DYNAMIC (NEMD); RHEOLOGICAL PROPERTY; STATIC STRUCTURE FACTORS;

ALGORITHMS; EQUATIONS OF MOTION; MOLECULAR DYNAMICS; RHEOLOGY; SHEAR FLOW;

MOLECULES;

POLYMER;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; FLOW KINETICS; MOLECULAR DYNAMICS;

ALGORITHMS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; POLYMERS; RHEOLOGY;

EID: 84877970505     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4803526     Document Type: Article

References (46)

1. R. Bird, R. Armstrong, and O. Hassager, Dynamics of Polymeric Liquids (Wiley, New York, 1987).
2. S. Saito, M. Takenaka, N. Toyoda, and T. Hashimoto, Macromolecules 34, 6461 (2001). 10.1021/ma0021390
3. X.-L. Wu, D. Pine, and P. Dixon, Phys. Rev. Lett. 66, 2408 (1991). 10.1103/PhysRevLett.66.2408
4. J. van Egmond, D. Werner, and G. Fuller, J. Chem. Phys. 96, 7742 (1992). 10.1063/1.462373
5. D. Wirtz, Phys. Rev. E 50, R1755 (1994). 10.1103/PhysRevE.50.R1755
6. K. Migler, C. Liu, and D. Pine, Macromolecules 29, 1422 (1996). 10.1021/ma9510092
7. J. van Egmond and G. Fuller, Macromolecules 26, 7182 (1993). 10.1021/ma00078a011
8. S. T. Milner, Phys. Rev. E 48, 3674 (1993). 10.1103/PhysRevE.48.3674
9. R. G. Larson, J. Rheol. 49, 1 (2005). 10.1122/1.1835336
10. C. Baig, B. J. Edwards, and D. Keffer, Rheol. Acta 46, 1171 (2007). 10.1007/s00397-007-0199-2
11. P. J. Daivis, M. L. Matin, and B. D. Todd, J. Non-Newtonian Fluid Mech. 147, 35 (2007). 10.1016/j.jnnfm.2007.06.005
12. T. C. Le, B.-D. Todd, P. J. Daivis, and A. Ulherr, J. Chem. Phys. 130, 074901 (2009). 10.1063/1.3077006
13. T. C. Le, B.-D. Todd, P. J. Daivis, and A. Ulherr, J. Chem. Phys. 131, 044902 (2009). 10.1063/1.3184799
14. Z. Li, H. Djohari, and E. E. Dormidontova, J. Chem. Phys. 133, 184904 (2010). 10.1063/1.3498781
15. J. M. Kim, B. J. Edwards, D. J. Keffer, and B. Khomami, J. Rheol. 54, 283 (2010). 10.1122/1.3314298
16. M. Kröger, W. Loose, and S. Hess, J. Rheol. 37, 1057 (1993). 10.1122/1.550409
17. J. Castillo-Tejas, J. F. J. Alvarado, G. González-Alatorre, G. Luna-Bárcenas, I. Sanchez, R. Macias-Salinas, and O. Manero, J. Chem. Phys. 123, 054907 (2005). 10.1063/1.1955524
18. B. Dünweg and K. Kremer, J. Chem. Phys. 99, 6983 (1993). 10.1063/1.465445
19. T. Shimada, M. Doi, and K. Okano, J. Chem. Phys. 88, 2815 (1988). 10.1063/1.454016
20. P. Alvarez, J. Colmenero, R. Zorn, L. Willnerand, and D. Richter, Macromolecules 36, 238 (2003). 10.1021/ma021397p
21. W. Burchard, A. Khalyavina, P. Linder, R. Schweins, P. Friedel, M. Wiemann, and A. Lederer, Macromolecules 45, 3177 (2012). 10.1021/ma300031g
22. H. M. Laun, R. Bung, S. Hess, W. Loose, O. Hess, K. Hahn, E. Hädicke, R. Hingmann, F. Schmidt, and P. Linder, J. Rheol. 36, 743 (1992). 10.1122/1.550314
23. C. Aust, M. Kröger, and S. Hess, Macromolecules 32, 5660 (1999). 10.1021/ma981683u
24. P. P. Jose and G. Szamel, J. Chem. Phys. 127, 114905 (2007). 10.1063/1.2768941
25. K. Kremer and G. S. Grest, J. Chem. Phys. 92, 5057 (1990). 10.1063/1.458541
26. S. J. Plimpton, J. Comput. Phys. 117, 1 (1995). 10.1006/jcph.1995.1039
27. D. J. Evans and G. P. Morris, Statistical Mechanics of Non-equilibrium Liquids (Academic, London, 1990).
28. S. Nosè, Mol. Phys. 52, 255 (1984). 10.1080/00268978400101201
29. W. G. Hoover, Phys. Rev. A 31, 1695 (1985). 10.1103/PhysRevA.31.1695
30. L. G. MacDowell, M. Müller, C. Vega, and K. Binder, J. Chem. Phys. 113, 419 (2000). 10.1063/1.481807
31. D. M. Heyes, Phys. Rev. B 37, 5677 (1988). 10.1103/PhysRevB.37.5677
32. J. P. Hansen and I. McDonald, Theory of Simple Liquids, 3rd ed. (Elsevier, Amsterdam, 2006).
33. M. Schoen, R. Vogelsang, and C. Hoheisel, Mol. Phys. 57, 445 (1986). 10.1080/00268978600100351
34. I. Teraoka, Polymer Solutions. An Introduction to Physical Properties (Wiley, New York, 2002).
35. P. J. Carreau, Trans. Soc. Rheol. 16, 99 (1972). 10.1122/1.549276
36. K. Yasuda, R. C. Armstrong, and R. E. Cohen, Rheol. Acta 20, 163 (1981). 10.1007/BF01513059
37. R. Larson, Rheol. Acta 31, 497 (1992). 10.1007/BF00367006
38. J. T. Bosko, B. D. Todd, and R. J. Sadus, J. Chem. Phys. 121, 12050 (2004). 10.1063/1.1818678
39. X. Chen, P. Carbone, W. L. Cavalcanti, G. Milano, and F. Müller-Plathe, Macromolecules 40, 8087 (2007). 10.1021/ma0707178
40. M. Kontopoulou, Applied Polymer Rheology (Wiley, New York, 2012).
41. W. M. Kulicke and U. Wallbaum, Chem. Eng. Sci. 40, 961 (1985). 10.1016/0009-2509(85)85009-0
42. J. Castillo-Tejas, J. F. J. Alvarado, S. Carro, F. Pérez- Villaseñor, F. Bautista, and O. Manero, J. Non-Newtonian Fluid Mech. 166, 194 (2011). 10.1016/j.jnnfm.2010.11.009
43. D. M. Heyes, J. Chem. Soc., Faraday Trans. 2 82, 1365 (1986). 10.1039/f29868201365
44. D. Rapaport, The Art of Molecular Dynamics Simulation, 2nd ed. (Cambridge University Press, New York, 2004).
45. W. Humphrey, A. Dalke, and K. Schulten, J. Mol. Graphics 14, 33 (1996). 10.1016/0263-7855(96)00018-5
46. A. Stukowski, Modell. Simul. Mater. Sci. Eng. 18, 015012 (2010). 10.1088/0965-0393/18/1/015012