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 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...

in this paper, the radial breathing mode (rbm) frequencies of multi-walled carbon nanotubes (mwcnts) are  obtained based on the multiple-elastic thin shell model. for this purpose, mwcnt is considered as a multiple concentric elastic thin cylindrical shells, which are coupled through van der waals (vdw) forces between two adjacent tubes. lennard-jones potential is used to calculate the vdw forc...

The thermal conductivity of several amorphous solids is numerically evaluated within the harmonic approximation from Kubo linear-response theory following the formalism developed by Allen and Feldman. The predictions are compared to the results of molecular dynamics (MD) simulations with realistic anharmonic potentials and to experimental measurements. The harmonic theory accurately predicts th...

Recently, the supercooled Wahnstrom binary Lennard-Jones mixture was partially crystallized into MgZn(2) phase crystals in lengthy molecular dynamics simulations. We present molecular dynamics simulations of a modified Kob-Andersen binary Lennard-Jones mixture that also crystallizes in lengthy simulations here, however, by forming pure fcc crystals of the majority component. The two findings mo...

This series of papers is devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids with more than 90% correlation between their virial W and potential energy U fluctuations in the NV T ensemble. Paper IV [N. Gnan et al., J. Chem. Phys. 131, 234504 (2009)] showed that strongly correlating liquids have “isomorphs”, which are curves in the phase diagram al...

This series of papers is devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids with more than 90% correlation between their virial W and potential energy U fluctuations in the NVT ensemble. Paper IV [N. Gnan et al., J. Chem. Phys. 131, 234504 (2009)] showed that strongly correlating liquids have "isomorphs," which are curves in the phase diagram alo...

Smit and Frenkel’ have shown that the phase diagram of the two-dimensional Lennard-Jones fluid depends largely on the details of the truncation of the potential. In this Note, Gibbs-ensemble calculations are reported for the three-dimensional Lennard-Jones fluid. As expected, the phase diagram for this system also depends significantly on the details of the truncation. The Lennard-Jones potenti...

The present study is a theoretical calculation for the effects of high pressure on thermodynamic properties GaN up to 40Gpa at room temperature. Volume compression ratio (V0/Vp), lattice constant (a) and elastic bulk modulus(B) have been established. Furthermore, frequencies disruptions function by analyzing phonon frequency spectrum (PFS) (0 K). entire calculations rely using two equation stat...