نتایج جستجو برای: potential energy function
تعداد نتایج: 2692698 فیلتر نتایج به سال:
Analytic expressions were derived for the compressibility factor and residual internal energy of the square-well plus Sutherland fluid. In this derivation, we used the second order Barker-Henderson perturbation theory based on the macroscopic compressibility approximation together with an analytical expression for radial distribution function of the reference hard sphere fluid. These properties...
in this research paper, a 10 minute period measured wind speed data at 10 m, 30 m, and 40 m heights are presented for one of the major provinces of iran. four stations in khuzestan- abadan, hosseyneh, mahshahr, and shushtar- are analyzed to determine the potential of wind power generation in this province. from the primary evaluation and by determining mean wind speed and also the weibull funct...
ing the full potential linearized augmented plan wave in framework density functional theory(DFT) with wien2k code. The band structure and energy gap of the bulk structures are calculated with GGA-PBE, GGA+U and GGA+MBJ approximations, and results obtained from the MBJ function are more consistent with the reported experimental results. The optical properties such as real and imaginary parts...
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In recent work the structural, electronic and optical properties of BSb compound in bulk and surface (110) states have been studied. Calculations have been performed using Full-Potential Augmented Plane Wave (FP-LAPW) method by WIEN2k code in Density Functional Theory (DFT) framework. The structural properties of the bulk such as lattice constant, bulk module and elastic constants have been inv...
The thermal and mechanical properties of pure cobalt were studied by using the molecular dynamics (MD) simulation technique, in the temperature range from 200 K up to melting point. The Cleri-Rosato many-body potential was used as interatomic potential. This MD simulation was employed at the constant pressure, constant temperature (NPT) ensemble. The temperature and pressure of the system were ...
Highly accurate potential energy functions for the HeI and HeBr molecules have been calculated using an ab initio treatment that included basis set extrapolation to the complete basis set, as well as spin-orbit coupling in the ground 2sigma+ and first 2pi excited doublet states. The rovibronic bound state energies and resonance lifetimes were also evaluated by a Prony analysis of the autocorrel...
Hopping in a supercooled Lennard-Jones liquid: metabasins, waiting time distribution, and diffusion.
We investigate the jump motion among potential energy minima of a Lennard-Jones model glass former by extensive computer simulation. From the time series of minima energies, it becomes clear that the energy landscape is organized in superstructures called metabasins. We show that diffusion can be pictured as a random walk among metabasins, and that the whole temperature dependence resides in th...
We show that the motion of a slightly compressible fluid is near that of an incompressible fluid. That is, for a given initial velocity field, the motion of a compressible fluid with large sound speed is near to that of an idealized incompressible fluid. We consider the compressible fluid motion in Lagrangian coordinates and show that it can be defined by two functions giving the kinetic and po...
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