the overall aim of this study is to calculate some water properties in the single wall carbon naotubes (swcnt) and compare them to the bulk water properties to investigate the deviation of water properties inside the swcnt from those in the bulk. here some physical and transport properties of water molecules in the single wall carbon nanotube were reported by performing molecular dynamics (md) ...

ground state geometries have been computed using density functional theory (dft) at b3lyp/6-31g(d,p) level of theory. the excitation energies and spectroscopic parameters have been computed using long range corrected (lc) hybrid functional by time dependent density functional theory (tddft) with lc-blyp level of theory. the polarizable continuum model (pcm) has been used for evaluating bulk sol...

In the low-density surface region of superfluid 4He, the atoms are far apart and collisions can be ignored. The only effect of the interactions is from the long-range attractive Hartree potential produced by the distant high-density bulk liquid. As a result, at T = 0, all the atoms occupy the same singleparticle state in the low-density tail. Striking numerical evidence for this 100% surface BE...

We have performed density functional calculations using a range of local and semi-local as well as hybrid density functional approximations of the structure and elastic constants of 18 semiconductors and insulators. We find that most of the approximations have a very small error in the lattice constants, of the order of 1%, while the errors in the elastic constants and bulk modulus are much lar...

Successful synthesis of the stable metal-free two-dimensional polymer graphitic carbon-nitride with remarkable properties has made it as one of the most promising nanostructures in many novel nanodevices, especially photocatalytic ones. Understanding the mechanical properties of nanostructures is of crucial importance. Thus, this study employs density functional theory (DFT) to obtain the mecha...

We have studied semidilute athermal polymer solutions near a hard wall extensively with Monte Carlo simulations. The details of the segment density profiles near the wall are shown for the first time. We have shown that in the semidilute regime the segment density near a wall has the form: d z ) = $(le-(z/e)m), where m is the exponent at small distance and and 6 are the bulk segment density and...

this study aims to assess the effect of grazing intensity on vegetation structure, soil nutrient concentrations and soil physical properties. the study was carried out in steppe rangelands of saveh, markazi province, iran. four sites with four grazing intensities including very high, high, moderate and non-grazed with the same ecological conditions were selected. to study various vegetation and...

The authors explore the theoretical and empirical relationship between the nonlocal quantities of the entrainment ratio E, the appropriately depthand time-averaged flux coefficient G, and the bulk Froude number Fro in density currents. The main theoretical result is that E 5 0.125 G Fr 2 o(C 3 U /CL)/cosu, where u is the angle of the slope over which the density current flows, CL is the ratio t...