– We study the distribution of overlaps of glassy minima, taking proper care of residual symmetries of the system. Ensembles of locally stable, low lying glassy states are efficiently generated by rapid cooling from the liquid phase which has been equilibrated at a temperature Trun. Varying Trun, we observe a transition from a regime where a broad range of states are sampled to a regime where t...

We have designed a simple method to place particles on lattices, concentric shells and icosahedral concentric layers for minimizing the total energy of Lennard-Jones clusters, approximately, by analytical means. The most signiicant diierence of our schemes from others is the dramatic reduction of parameters, which allows the study of large clusters, not possible otherwise. We present the deriva...

Nonequilibrium molecular dynamics simulations are reported at different strain rates (gamma) and thermodynamic state points for a shearing atomic fluid interacting via a Lennard-Jones potential. Our simulations are performed at the Lennard-Jones triple point, a point midway between the triple point and the critical point, and a high point closer to the critical temperature. We find that, for th...

We present a nonlocal density-functional theory of polymeric fluids consisting of freely jointed Lennard-Jones chains with explicit consideration of the segment size, van der Waals attraction, and structural correlations due to chain connectivity. The excess Helmholtz energy functional is derived from a modified fundamental measure theory for the short-ranged repulsion and the first-order therm...

We develop computational tools for spectral analysis of stochastic networks representing energy landscapes of atomic and molecular clusters. Physical meaning and some properties of eigenvalues, left and right eigenvectors, and eigencurrents are discussed. We propose an approach to compute a collection of eigenpairs and corresponding eigencurrents describing the most important relaxation process...

We study the transfer of two-dimensional Lennard-Jones solutes into the two-dimensional Lennard-Jones solvent. Thermodynamic quantities associated with this process are calculated. For this purpose the Monte Carlo method in two different ensembles, reflecting different thermodynamic restrictions, is utilized. The excess free enthalpy, excess enthalpy (p,T), and excess free energy and excess int...

We conduct a numerical investigation of structural order in the shifted-force Lennard-Jones system by calculating metrics of translational and bond-orientational order along various paths in the phase diagram covering equilibrium solid, liquid, and vapor states. A series of nonequilibrium configurations generated through isochoric quenches, isothermal compressions, and energy minimizations are ...