No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Pressure-energy correlations in liquids. III. Statistical mechanics and thermodynamics of liquids with hidden scale invariance
6.M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
8.N. Gnan, T. B. Schrøder, U. R. Pedersen, N. P. Bailey, and J. C. Dyre, J. Chem. Phys. 131, 234504 (2009) (Paper IV).
11.O. Klein, Medd. Vetenskapsakad. Nobelinst. 5, 1 (1919).
21.J. P. Hansen and I. R. McDonald, Theory of Simple Liquids, 2nd ed. (Academic, New York, 1986).
22.T. B. Schrøder
, U. R. Pedersen
, and J. C. Dyre
, e-print arXiv:0803.2199
23.T. B. Schrøder, U. R. Pedersen, N. P. Bailey, S. Toxvaerd, and J. C. Dyre, Phys. Rev. E 80, 041502 (2009).
29.The system consisted of 512 asymmetric dumbbell molecules modeled as two LJ spheres connected by a rigid bond. The dumbbells were parametrized to mimic toluene. A large sphere (mimicking a phenyl group) was taken from the Lewis-Wahnström OTP model (Ref. 30) with the parameters , , and . A small sphere (mimicking a methyl group) was taken from UA-OPLS having , , and . The bonds were kept rigid with a bond length of . The volume was , giving an average pressure of approximately . The temperature was held constant at using the Nosé–Hoover thermostat. simulations were carried out using GROMACS software (Refs. 52 and 53) using the Nosé–Hoover thermostat (Refs. 54 and 55). Molecules were kept rigid using the LINCS algorithm (Ref. 56).
36.In particular, averages of quantities which are the sums of single-particle functions (Ref. 6).
38.M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford University Press, Oxford U.K., 1954).
39.N. W. Ashcroft and N. D. Mermin, Solid State Physics (Holt, Rinehart and Wiston, New York, 1976).
40.D. C. Wallace, Thermodynamics of Crystals (Dover, New York, 1972).
44.H. Paynter, Analysis and Design of Engineering Systems (MIT, Cambridge, MA, 1961).
46.P. V. Christiansen, Dynamik og Diagrammer (1978), IMFUFA Text No. 8, Roskilde.
47.P. V. Christiansen, Semiotik og Systemegenskaber (1979), IMFUFA Text No. 22, Roskilde.
48.D. C. Mikulecky, Applications of Network Thermodynamics to Problems in Biomedical Engineering (New York University, New York, 1993).
49.D. C. Karnopp, D. L. Margolis, and R. C. Rosenberg, System Dynamics: Modeling and Simulation of Mechatronic Systems (Wiley, New York, 2006).
50.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).
53.E. Lindahl, B. Hess, and D. van der Spoel, J. Mol. Model. 7, 306 (2001).
Article metrics loading...
In this third paper of the series, which started with Bailey et al. [J. Chem. Phys.129, 184507 (2008);ibid.129, 184508 (2008)], we continue the development of the theoretical understanding of strongly correlating liquids—those whose instantaneous potential energy and virial are more than 90% correlated in their thermal equilibrium fluctuations at constant volume. The existence of such liquids was detailed in previous work, which identified them, based on computer simulations, as a large class of liquids, including van der Waals liquids but not, e.g., hydrogen-bonded liquids. We here discuss the following: (1) the scaling properties of inverse power-law and extended inverse power-law potentials (the latter includes a linear term that “hides” the approximate scale invariance); (2) results from computer simulations of molecular models concerning out-of-equilibrium conditions; (3) ensemble dependence of the virial/potential-energy correlation coefficient; (4) connection to the Grüneisen parameter; and (5) interpretation of strong correlations in terms of the energy-bond formalism.
Full text loading...
Most read this month