Stability of separation-shifted Lennard-Jones fluids

Heyes, D. M.; Cass, M. J.; Rickayzen, G.
February 2007
Journal of Chemical Physics;2/28/2007, Vol. 126 Issue 8, p084510
Academic Journal
Ruelle’s thermodynamic stability criteria are applied to the separation-shifted Lennard-Jones (SSLJ) fluid, and the domain of its parameters giving “normal” thermodynamic stability in the thermodynamic limit is established. Fluids interacting with the SSLJ both conforming to and breaking these stability criteria were modeled using molecular dynamics computer simulation. For system sizes typical of most simulations, the transition between the two patterns of behavior was found to be smeared out over a range of parameter values. Thermodynamic instability is marked by a collapse of the system into a small “ball” or volume. The collapsed state nevertheless has some statistical mechanical properties typical of systems exhibiting normal thermodynamics (e.g., the kinetic and configurational temperatures were found to be the same in the collapsed state within statistics).


Related Articles

  • Liquids confined in wedge shaped pores: Nonuniform pressure induced by pore geometry. Cámara, Luis G.; Bresme, Fernando // Journal of Chemical Physics;6/22/2004, Vol. 120 Issue 24, p11355 

    Lennard-Jones liquids confined in wedge shaped nanopores are investigated using molecular dynamics computer simulations. We show that small deviations from the parallel slit geometry result in nonuniform pressures and density profiles along the pore. In conditions of high confinement and...

  • Creating the conditions of anomalous self-diffusion in a liquid with molecular dynamics. Ryckebusch, J.; Standaert, S.; De Cruz, L. // AIP Conference Proceedings;3/24/2011, Vol. 1332 Issue 1, p239 

    We propose a computational method to simulate non-Gaussian self-diffusion in a simple liquid. The method is based on nonequilibrium molecular dynamics (NEMD).

  • A new algorithm for extended nonequilibrium molecular dynamics simulations of mixed flow. Hunt, Thomas A.; Bernardi, Stefano; Todd, B. D. // Journal of Chemical Physics;10/21/2010, Vol. 133 Issue 15, p154116 

    In this work, we develop a new algorithm for nonequilibrium molecular dynamics of fluids under planar mixed flow, a linear combination of planar elongational flow and planar Couette flow. To date, the only way of simulating mixed flow using nonequilibrium molecular dynamics techniques was to...

  • Structure factor for hard hyperspheres in higher dimensions. Whitlock, Paula A.; Bishop, Marvin; Tiglias, John L. // Journal of Chemical Physics;6/14/2007, Vol. 126 Issue 22, p224505 

    The structure factor for hard hyperspheres in two to eight dimensions is computed by Fourier transforming the pair correlation function obtained by computer simulation at a variety of densities. The resulting structure factors are compared to the known Percus-Yevick equations for odd dimensions...

  • Computer simulation study of thermodynamic scaling of dynamics of 2Ca(NO3)2·3KNO3. Ribeiro, Mauro C. C.; Scopigno, Tullio; Ruocco, Giancarlo // Journal of Chemical Physics;10/28/2011, Vol. 135 Issue 16, p164510 

    Molecular dynamics (MD) simulations of the glass-former 2Ca(NO3)2·3KNO3, CKN, were performed as a function of temperature at pressures 0.1 MPa, 0.5 GPa, 1.0 GPa, and 2.0 GPa. Diffusion coefficient, relaxation time of the intermediate scattering function, and anion reorientational time were...

  • Operator-splitting integrators for constant-temperature molecular dynamics. Fei Zhang // Journal of Chemical Physics;4/8/1997, Vol. 106 Issue 14, p6102 

    Examines operator-splitting integrators for Gaussian thermostated equations of motions. Computer memory requirements; Ease of programming; Preservation of the constancy of the system's kinetic energy; Comparison with conventional integrators such as the Runge-Kutta methods; Extension of the...

  • On the use of the adiabatic molecular dynamics technique in the calculation of free energy profiles. Rosso, Lula; Mina´ry, Peter; Zhu, Zhongwei; Tuckerman, Mark E. // Journal of Chemical Physics;3/15/2002, Vol. 116 Issue 11, p4389 

    A new molecular dynamics method for calculating free energy profiles for rare events is presented. The new method is based on the creation of an adiabatic separation between a reaction coordinate subspace and the remaining degrees of freedom within a molecular dynamics run. This is achieved by...

  • Multiconfiguration thermodynamic integration. Straatsma, T. P.; McCammon, J. A. // Journal of Chemical Physics;7/15/1991, Vol. 95 Issue 2, p1175 

    A modified thermodynamic integration technique is presented to obtain free energy differences from molecular dynamics simulations. In this multiconfiguration thermodynamic integration technique, the commonly employed single configuration (slow growth) approximation is not made. It is shown, by...

  • Molecular dynamics simulation of anomalous self-diffusion for single-file fluids. Mon, K. K.; Percus, J. K. // Journal of Chemical Physics;8/8/2003, Vol. 119 Issue 6, p3343 

    Anomalous self-diffusion in a single-file fluid under the influence of random background forces has been predicted theoretically for decades, but is far from well understood. In particular, one does not fully comprehend the nature of the random force that is necessary to produce the anomalous...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics