in this article, the crystallization of polyethylene is investigated by the modified weighted density approximation. also, a direct correlation function of polyethylene based on the rism theory is used. the free energy of a polyethylene is calculated using the density functional theory. the crystallization and also the solid and liquid densities of polyethylene are calculated and compared with ...

      In this article, the crystallization of polyethylene is investigated by the modified weighted density approximation. Also, a direct correlation function of polyethylene based on the RISM theory is used. The free energy of a polyethylene is calculated using the density functional theory. The crystallization and also the solid and liquid densities of polyethylene are calculated and compared...

Image simulation for scanning transmission electron microscopy at atomic resolution for samples with realistic dimensions can require very large computation times using existing simulation algorithms. We present a new algorithm named PRISM that combines features of the two most commonly used algorithms, namely the Bloch wave and multislice methods. PRISM uses a Fourier interpolation factor f th...

We propose a new type of pass-band filter, in this case designed to operate in the terahertz frequency regime, possessing two separate passbands utilizing the distinction between positive and negative refraction in a photonic crystal prism. The prism is formed from a two-dimensional hexagonal arrangement of metallic rods. In order to understand the operation of the filter we both consider the p...

Molecular dynamics simulations of intergranular films (IGFs) containing Si, O, N, and Ca in contact with three different types of surface terminations of Si3N4 were performed using a multi-body interatomic potential. IGFs with the same Ca concentration (12 mol% CaO) but different nitrogen concentrations [N/(N+O)= 0, 15, 30, and 50%] were studied. In all 12 IGFs, Ca ions do not compete with the ...

Based on the concept of sub-wavelength imaging through compensated bilayer of anisotropic metamaterials (AMMs), which is an expansion of the perfect lens configuration, we propose two dimensional prism pair structures of compensated AMMs that are capable of manipulating two dimensional sub-wavelength images. We demonstrate that through properly designed symmetric and asymmetric compensated pris...

Simulation of atomic-resolution image formation in scanning transmission electron microscopy can require significant computation times using traditional methods. A recently developed method, termed plane-wave reciprocal-space interpolated scattering matrix (PRISM), demonstrates potential for significant acceleration of such simulations with negligible loss of accuracy. Here, we present a softwa...

The coupled aggregation and sedimentation process were studied by means of three dimension computer simulations. For this purpose, a large prism with no periodic boundary conditions for the sedimentation direction was considered. Furthermore, three equally sized and mutually excluded regions were defined inside the prism, a top, a middle and a bottom region. This allows to study the time evolut...

Phase errors in a Fizeau phase-shifting interferometer caused by multiple-reflected beams from a retroreflective optics, such as a corner cube and a right-angle prism, are studied. Single- and double-pass configurations are presented, and their measurement results are compared. An attenuator is not needed in a double-pass configuration because light is reflected by the retroreflective optics tw...