Computer simulation study of the phase behavior and structural relaxation in a gel-former modeled by three-body interactions

Journal of Chemical Physics

Volumn 134, Issue 16, 2011, Pages

  Saw, Shibu ^a   Ellegaard, Niels L ^a   Kob, Walter ^b   Sastry, Srikanth ^a  

^a JAWAHARLAL NEHRU CENTRE FOR ADVANCED SCIENTIFIC RESEARCH   (India)

^b UNIVERSITÉ MONTPELLIER 2   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ARRHENIUS BEHAVIORS; AVERAGE COORDINATION NUMBER; BOND LIFETIME; CORRELATION FUNCTION; EXPONENTIAL RELAXATION; GASPHASE; INTERMEDIATE SCATTERING FUNCTIONS; LINEAR CHAIN; LOW DENSITY; LOW TEMPERATURES; MEAN SQUARED DISPLACEMENT; MICROSCOPIC DYNAMICS; MONTE CARLO DYNAMICS; NON-MONOTONIC DEPENDENCE; OUT-OF-EQUILIBRIUM DYNAMICS; PERCOLATION TRANSITION; RANDOM LOCATION; RELAXATION DYNAMICS; STATIC STRUCTURE FACTORS; STILLINGER-WEBER POTENTIALS; STRETCHED EXPONENTIAL; STRETCHED EXPONENTIAL RELAXATIONS; THREE-BODY INTERACTION; WAVE VECTOR;

COHERENT SCATTERING; COMPUTATIONAL METHODS; DYNAMICS; EXPONENTIAL FUNCTIONS; GELS; INCOHERENT SCATTERING; MOLECULAR DYNAMICS; MONTE CARLO METHODS; PHASE SEPARATION; RELAXATION PROCESSES; SOLVENTS;

COMPUTER SIMULATION;

SILICON;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; GEL; MOLECULAR DYNAMICS; TEMPERATURE;

COMPUTER SIMULATION; GELS; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; SILICON; TEMPERATURE;

EID: 79955691033     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3578176     Document Type: Article

References (52)

1. S. Manley, B. Davidovitch, N. R. Davies, L. Cipelletti, A. E. Bailey, R. J. Christianson, U. Gasser, V. Prasad, P. N. Segre, M. P. Doherty, S. Sankaran, A. L. Jankovsky, B. Shiley, J. Bowen, J. Eggers, C. Kurta, T. Lorik, and D. A. Weitz, Phys. Rev. Lett. 95, 048302 (2005). 10.1103/PhysRevLett.95.048302 (Pubitemid 41506247)
2. E. Zaccarelli, J. Phys.: Condens. Matter 19, 323101 (2007). 10.1088/0953-8984/19/32/323101 (Pubitemid 47154886)
3. L. Cipelletti and L. Ramos, J. Phys.: Condens. Matter 17, R253 (2005). 10.1088/0953-8984/17/6/R01 (Pubitemid 40296651)
4. E. Del Gado, A. Fierro, L. de Arcangelis, and A. Coniglio, Phys. Rev. E 69, 051103 (2004). 10.1103/PhysRevE.69.051103
5. P. I. Hurtado, L. Berthier, and W. Kob, Phys. Rev. Lett. 98, 135503 (2007). 10.1103/PhysRevLett.98.135503 (Pubitemid 46515044)
6. P. I. Hurtado, P. Chaudhuri, L. Berthier, and W. Kob, AIP Conf. Proc. 1091, 166 (2009). 10.1063/1.3082276
7. R. Blaak, M. A. Miller, and J.-P. Hansen, Europhys. Lett. 78, 26002 (2007). 10.1209/0295-5075/78/26002
8. M. Miller, R. Blaak, C. N. Lumb, and J. P. Hansen, J. Chem. Phys. 130, 114507 (2009). 10.1063/1.3089620
9. J. Russo, P. Tartaglia, and F. Sciortino, J. Chem. Phys. 131, 014504 (2009). 10.1063/1.3153843
10. E. Del Gado and W. Kob, Soft Matter 6, 1547 (2010). 10.1039/b916813c
11. K. G. Soga, J. R. Melrose, and R. C. Ball, J. Chem. Phys. 108, 6026 (1998). 10.1063/1.476015
12. P. J. Lu, E. Zaccarelli, F. Ciulla, A. B. Schofield, F. Sciortino, and D. A. Weitz, Nature (London) 453, 499 (2008). 10.1038/nature06931 (Pubitemid 351733318)
13. S. Sastry, Phys. Rev. Lett., 85, 590 (2000). 10.1103/PhysRevLett.85.590
14. E. Del Gado and W. Kob, Europhys. Lett. 72, 1032 (2005). 10.1209/epl/i2005-10342-5 (Pubitemid 41818654)
15. E. Zaccarelli, S. V. Buldyrev, E. La Nave, A. J. Moreno, I. Saika-Voivod, F. Sciortino, and P. Tartaglia, Phys. Rev. Lett. 94, 218301 (2005). 10.1103/PhysRevLett.94.218301 (Pubitemid 41636713)
16. J. Bibette, T. G. Mason, H. Gang, and D. A. Weitz, Phys. Rev. Lett. 69, 981 (1992). 10.1103/PhysRevLett.69.981
17. M.-A. Suarez, N. Kern, E. Pitard, and W. Kob, J. Chem. Phys. 130, 194904 (2009). 10.1063/1.3129247
18. L. Cipelletti, S. Manley, R. C. Ball, and D. A. Weitz, Phys. Rev. Lett. 84, 2275 (2000). 10.1103/PhysRevLett.84.2275
19. R. Bandyopadhyay, D. Liang, H. Yardimci, D. A. Sessoms, M. A. Borthwick, S. G.J. Mochrie, J. L. Harden, and R. L. Leheny, Phys. Rev. Lett. 93, 228302 (2004). 10.1103/PhysRevLett.93.228302 (Pubitemid 40072815)
20. K. Kroy, M. E. Cates, and W. C.K. Poon, Phys. Rev. Lett. 92, 148302 (2004). 10.1103/PhysRevLett.92.148302
21. E. Del Gado and W. Kob, Phys. Rev. Lett. 98, 028303 (2007). 10.1103/PhysRevLett.98.028303 (Pubitemid 46135166)
22. A. Fierro, E. Del Gado, A. de Candia, and A. Coniglio, J. Stat. Mech.: Theory Exp. 2008, L04002. 10.1088/1742-5468/2008/04/L04002
23. E. Bianchi, J. Largo, P. Tartaglia, E. Zaccarelli, and F. Sciortino, Phys. Rev. Lett. 97, 168301 (2006). 10.1103/PhysRevLett.97.168301 (Pubitemid 44583235)
24. F. Sciortino, Eur. Phys. J. B 64, 505 (2008). 10.1140/epjb/e2008-00034-0
25. S. Sastry, E. La Nave, and F. Sciortino, J. Stat. Mech. 2006, P12010. 10.1088/1742-5468/2006/12/P12010
26. B. Ruzicka, E. Zaccarelli, L. Zulian, R. Angelini, M. Sztucki, A. Moussad, T. Narayanan, and F. Sciortino, Nature Mater. 10, 56 (2010). 10.1038/nmat2921
27. S. Saw, N. L. Ellegaard, W. Kob, and S. Sastry, Phys. Rev. Lett. 103, 248305 (2009). 10.1103/PhysRevLett.103.248305
28. F. H. Stillinger and T. A. Weber, Phys. Rev. B 31, 5262 (1985). 10.1103/PhysRevB.31.5262
29. V. Molinero, S. Sastry, and C. A. Angell, Phys. Rev. Lett. 97, 075701 (2006). 10.1103/PhysRevLett.97.075701
30. S. Saw, Ph. D. Thesis, Jawaharlal Nehru Centre for Advanced Scientific Research (2010).
31. See supplementary material at http://dx.doi.org/10.1063/1.3578176 E-JCPSA6-134-037115 for details of how we choose the interaction parameters used in our study and how the phase-coexistence region gets suppressed. Also shown is the percolation line.
32. D. Brown and J. Clarke, Mol. Phys. 51, 1243 (1984). 10.1080/ 00268978400100801
33. M. P. Allen and D. J. Tildesley, Computer simulation of Liquids (Oxford University Press, Oxford, 1989).
34. R. Biswas and D. R. Hamann, Phys. Rev. Lett. 55, 2001 (1985). 10.1103/PhysRevLett.55.2001
35. T. A. Weber and F. H. Stillinger, Phys. Rev. E 48, 4351 (1993). 10.1103/PhysRevE.48.4351
36. D. V. Makhov and L. J. Lewis, Phys. Rev. B 67, 153202 (2003). 10.1103/PhysRevB.67.153202
37. D. Frenkel, Proceeding of the Workshop on Cellular Automata and Modelling of Complex Physical Systems, Les Houches, France, 21-18 February 1989, edited by, P. Manneville, (Springer, Berlin, 1989).
38. F. Sciortino, P. Tartaglia, and E. Zaccarelli, J. Phys. Chem. B 109, 21942 (2005). 10.1021/jp052683g (Pubitemid 41784831)
39. E. Del Gado, L. de Arcangelis, and A. Coniglio, J. Phys. A 31, 1901 (1998). 10.1088/0305-4470/31/8/004 (Pubitemid 128033162)
40. In order to perform constrained MD simulations, we add a term of Gaussian form to the two-body potential that prevents the breaking of existing bonds or the formation of new ones. We use the values 30, 1.40, and 0.0001 as the prefactor, mean and variance of the imposed Gaussian potential. The Gaussian potential is shifted appropriately to nullify the discontinuity in the force arising due to truncation of the barrier potential.
41. W. Kob, C. Donati, S. J. Plimpton, P. H. Poole, and S. C. Glotzer, Phys. Rev. Lett. 79, 2827 (1997). 10.1103/PhysRevLett.79.2827
42. J. P. Boon and S. Yip, Molecular Hydrodynamics (Dover Publication, New York, 1979).
43. T. Odagaki and Y. Hiwatari, Phys. Rev. A 43, 1103 (1991). 10.1103/PhysRevA.43.1103
44. W. Kob and H. C. Andersen, Phys. Rev. E 51, 4626 (1995). 10.1103/PhysRevE.51.4626
45. F. W. Starr, J. K. Nielsen, and H. E. Stanley, Phys. Rev. Lett. 82, 2294 (1999). 10.1103/PhysRevLett.82.2294
46. F. W. Starr, J. K. Nielsen, and H. E. Stanley, Phys. Rev. E 62, 579 (2000). 10.1103/PhysRevE.62.579
47. J. P. Hansen and I. R. McDonald, Theory of simple liquids, 2nd ed. (Academic Press, New York, 1986).
48. J.-P. Bouchaud and E. Pitard, Eur. Phys. J. E 9, 287 (2002). 10.1140/epje/i2002-10075-3 (Pubitemid 36177685)
49. W. Kob and H. C. Andersen, Phys. Rev. E 52, 4134 (1995). 10.1103/PhysRevE.52.4134
50. T. Gleim, W. Kob, and K. Binder, Phys. Rev. Lett. 81, 4404 (1998). 10.1103/PhysRevLett.81.4404
51. L. Berthier, Phys. Rev. E 76, 011507 (2007). 10.1103/PhysRevE.76.011507 (Pubitemid 47119581)
52. L. Berthier and W. Kob, J. Phys.: Condens. Matter 19, 205130 (2007). 10.1088/0953-8984/19/20/205130 (Pubitemid 46653762)