an analytical equation of state is applied to calculate the thermodynamic properties for argon. theequation of state is that of song and mason. it is based on a statistical-mechanical perturbation theory ofhard convex bodies and can be written as fifth-order polynomial in the density. there exist three temperaturedependentparameters: the second virial coefficient, an effective molecular volume,...

The structural, electronic, mechanical, thermodynamic, and optical properties of CuV 2 S 4 have been studied under pressure (0-50 GPa) by employing first-principles computation depending on the density functional theory. optimized structural constraints are in good accord with experimental results. By different pressure, variation single crystal elastic constant C ij as well polycrystalline mec...

the volterra model is widely used for nonlinearity identification in practical applications. in this paper, we employed volterra model to find the nonlinearity relation between electroencephalogram (eeg) signal and the noise that is a novel approach to estimate noise in eeg signal. we show that by employing this method. we can considerably improve the signal to noise ratio by the ratio of at le...

“Umbrella samplmg” has been incorporated in the thermodynamic integration method to obtain a potential of mean force by slow growth molecular-dynamics simulations. The method was tested for liquid argon, for which good agreement was obtained with a standard potential of mean force, as derived from the radial pair-correlation function. For a sodium chloride ion-pair in aqueous solution the calcu...

The aim of thermodynamic integration is to compute the difference in a thermodynamic property (usually the free energy) of the system between some reference state and the state of interest. To measure the free energy change from initial to final state, thermodynamic parameters characterizing the system are changed infinitely slowly so that at each stage along the path the system is in equilibri...

this paper describes a simple, physically-based conceptual model utilizing watershed drainage characteristics for rainfall-runoff simulation. this conceptual physiographic model is essentially based on the work of najafi (2003), which has led to a model compris-ing the main tributary subwatersheds and a single main channel subwatershed. the ki-nematic wave (kw) theory is used to describe flow o...

Abstract. Simulated annealing — moving from a tractable distribution to a distribution of interest via a sequence of intermediate distributions — has traditionally been used as an inexact method of handling isolated modes in Markov chain samplers. Here, it is shown how one can use the Markov chain transitions for such an annealing sequence to define an importance sampler. The Markov chain aspec...

Thermodynamic morphism study has been envisaged using search procedure of phase space polymorphs at a prescribed temperature and pressure(NPT) several azoxybenzenes based liquid crystalline compounds room molecular structure, unit cell information AMOEBA parameters employing Force Field computation (FFX) calculations. These calculations were carried out various intermolecular strengths to under...