Hidden scale invariance in molecular van der Waals liquids: A simulation study

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

Volumn 80, Issue 4, 2009, Pages

  Schrøder, Thomas B ^a   Pedersen, Ulf R ^a   Bailey, Nicholas P ^a   Toxvaerd, Søren ^a   Dyre, Jeppe C ^a  

^a ROSKILDE UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

DUMBBELL MODEL; ENERGY FLUCTUATION; EQUATION OF STATE; EQUILIBRIUM FLUCTUATION; EQUILIBRIUM POTENTIALS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR MODELS; ORTHO-TERPHENYL; POWER-LAW; RADIAL DISTRIBUTION FUNCTIONS; SCALE INVARIANCE; SCALING EXPONENT; SCALING PROPERTIES; SIMULATION STUDIES; VAN DER WAALS;

EQUATIONS OF STATE; HYDROGEN; LIQUIDS; MOLECULAR DYNAMICS; SIMULATORS; VAN DER WAALS FORCES;

DISTRIBUTION FUNCTIONS;

EID: 70350230228     PISSN: 15393755     EISSN: 15502376     Source Type: Journal    
DOI: 10.1103/PhysRevE.80.041502     Document Type: Article

References (41)

1. W. G. Hoover, M. Ross, K. W. Johnson, D. Henderson, J. A. Barker, and B. C. Brown, J. Chem. Phys. 52, 4931 (1970) 10.1063/1.1672728
2. W. G. Hoover, S. G. Gray, and K. W. Johnson, J. Chem. Phys. 55, 1128 (1971) 10.1063/1.1676196
3. Y. Hiwatari, H. Matsuda, T. Ogawa, N. Ogita, and A. Ueda, Prog. Theor. Phys. 52, 1105 (1974) 10.1143/PTP.52.1105
4. D. Ben-Amotz and G. J. Stell, J. Chem. Phys. 119, 10777 (2003) 10.1063/1.1620995
5. C. De Michele, F. Sciortino, and A. Coniglio, J. Phys.: Condens. Matter 16, L489 (2004). 10.1088/0953-8984/16/45/L01
6. U. R. Pedersen, T. Christensen, T. B. Schrøder, and J. C. Dyre, Phys. Rev. E 77, 011201 (2008). 10.1103/PhysRevE.77.011201
7. U. R. Pedersen, N. P. Bailey, T. B. Schrøder, and J. C. Dyre, Phys. Rev. Lett. 100, 015701 (2008). 10.1103/PhysRevLett.100.015701
8. N. P. Bailey, U. R. Pedersen, N. Gnan, T. B. Schrøder, and J. C. Dyre, J. Chem. Phys. 129, 184507 (2008) 10.1063/1.2982247
9. N. P. Bailey, U. R. Pedersen, N. Gnan, T. B. Schrøder, and J. C. Dyre, J. Chem. Phys. 129, 184508 (2008). 10.1063/1.2982249
10. NVT simulations were carried out using GROMACS software using the Nosé-Hoover thermostat. Molecules were kept rigid using the LINCS algorithm.
11. H. J. C. Berendsen, D. van der Spoel, and R. van Drunen, Comput. Phys. Commun. 91, 43 (1995) 10.1016/0010-4655(95)00042-E
12. E. Lindahl, B. Hess, and D. van der Spoel, J. Mol. Mod. 7, 306 (2001).
13. S. A. Nosé, Mol. Phys. 52, 255 (1984) 10.1080/00268978400101201
14. W. G. Hoover, Phys. Rev. A 31, 1695 (1985). 10.1103/PhysRevA.31.1695
15. B. Hess, H. Bekker, H. J. C. Berendsen, and J. G. E. M. Fraaije, J. Comput. Chem. 18, 1463 (1997). 10.1002/(SICI)1096-987X(199709)18:12<1463:: AID-JCC4>3.0.CO;2-H
16. The large LJ sphere, mimicking the phenyl group, is similar to the one in the Lewis-Wahnström OTP model with the parameters mp =77.106u, σp =0.4963nm and p =5.726kJ/mol. The small sphere, mimicking the methyl group, was taken from UA-OPLS with mm =15.035u, σm =0.3910nm and m =0.66944kJ/mol. Bond length: d=0.29nm. The interaction between unlike particles is determined by the Lorentz-Berthelot mixing rules.
17. N=324molecules consisting of three LJ particles (with σ=0.483nm, ε=600K kB 4.989kJ/mol and m=76.768u) placed in the corners of a rigid isosceles triangle with two sides of length σ=0.483nm and one angle of 75°. LJ potentials were cut at rc =2.5σ using a shift function with r1 =2.3σ.
18. A. Tölle, Rep. Prog. Phys. 64, 1473 (2001) 10.1088/0034-4885/64/11/ 203
19. C. Dreyfus, A. Aouadi, J. Gapinski, M. Matos-Lopes, W. Steffen, A. Patkowski, and R. M. Pick, Phys. Rev. E 68, 011204 (2003) 10.1103/PhysRevE.68. 011204
20. C. Alba-Simionesco, A. Cailliaux, A. Alegria, and G. Tarjus, Europhys. Lett. 68, 58 (2004) 10.1209/epl/i2004-10214-6
21. C. M. Roland, S. Hensel-Bielowka, M. Paluch, and R. Casalini, Rep. Prog. Phys. 68, 1405 (2005). 10.1088/0034-4885/68/6/R03
22. R. Casalini and C. M. Roland, Phys. Rev. E 69, 062501 (2004). 10.1103/PhysRevE.69.062501
23. A. Grzybowski, K. Grzybowska, J. Ziolo, and M. Paluch, Phys. Rev. E 74, 041503 (2006). 10.1103/PhysRevE.74.041503
24. C. M. Roland, S. Bair, and R. Casalini, J. Chem. Phys. 125, 124508 (2006). 10.1063/1.2346679
25. A. Le Grand, C. Dreyfus, C. Bousquet, and R. M. Pick, Phys. Rev. E 75, 061203 (2007). 10.1103/PhysRevE.75.061203
26. C. M. Roland, R. Casalini, R. Bergman, and J. Mattsson, Phys. Rev. B 77, 012201 (2008). 10.1103/PhysRevB.77.012201
27. C. M. Roland and R. Casalini, J. Phys.: Condens. Matter 19, 205118 (2007). 10.1088/0953-8984/19/20/205118
28. N. P. Bailey, T. Christensen, B. Jakobsen, K. Niss, N. B. Olsen, U. R. Pedersen, T. B. Schrøder, and J. C. Dyre, J. Phys.: Condens. Matter 20, 244113 (2008). 10.1088/0953-8984/20/24/244113
29. D. Coslovich and C. M. Roland, J. Phys. Chem. B 112, 1329 (2008) 10.1021/jp710457e
30. D. Coslovich and C. M. Roland, J. Chem. Phys. 130, 014508 (2009). 10.1063/1.3054635
31. T. B. Schrøder, U. R. Pedersen, and J. C. Dyre, e-print arXiv:0803.2199.
32. Another issue is: what is the optimal exponent to use when correlation is not perfect? Any exponent γ Rk (k being a constant) has the required property of reducing to the pure IPL exponent in the limit of R going to one. In the present work we chose to test the exponent γ defined in Fig..
33. M. Paluch, R. Casalini, and C. M. Roland, Phys. Rev. B 66, 092202 (2002). 10.1103/PhysRevB.66.092202
34. N. L. Ellegaard T. Christensen, P. V. Christiansen, N. B. Olsen, U. R. Pedersen, T. B. Schrøder, and J. C. Dyre, J. Chem. Phys. 126, 074502 (2007). 10.1063/1.2434963
35. N. Gnan, T. B. Schrøder, U. R. Pedersen, N. P. Bailey, and J. C. Dyre, e-print arXiv:0905.3497.
36. K. L. Ngai, R. Casalini, S. Capaccioli, M. Paluch, and C. M. Roland, J. Phys. Chem. B 109, 17356 (2005). 10.1021/jp053439s
37. C. M. Roland, Soft Matter 4, 2316 (2008). 10.1039/b804794d
38. A. Grzybowski, M. Paluch, and K. Grzybowska, J. Phys. Chem. B 113, 7419 (2009). 10.1021/jp9010235
39. G. Wahnström and L. J. Lewis, Physica A 201, 150 (1993) 10.1016/0378-4371(93)90411-V
40. L. J. Lewis and G. Wahnström, Phys. Rev. E 50, 3865 (1994). 10.1103/PhysRevE.50.3865
41. W. L. Jorgensen, J. D. Madura, and C. J. Swenson, J. Am. Chem. Soc. 106, 6638 (1984). 10.1021/ja00334a030