Sharif Digital Repository

We present in this paper a new method of modifying hard-core potentials to correctly predict the equilibrium and non-equilibrium properties of real fluids at low densities (specifically when ρ ≤ B/C where ρ is density, and B and C are the second and third virial coefficients) only by one set of potential parameters. Because the molecular diameter becomes smaller when temperature increases, we introduced a new expression for the variation of molecular diameter with temperature that incorporates this effect. The temperature dependence of the diameter was used in both Sutherland (ST) and square-well (SW) potential models to modify the second virial coefficient. Then we have shown that the... 

Based on extensive new numerical simulations, we show that Chu's arguments and objections against our previous results are invalid. In addition, we explain the origin of the differences between our results and the previous ones, obtained based on a simple model of one-dimensional disordered materials. © 2008 The American Physical Society  

Propagation of acoustic waves in strongly heterogeneous elastic media is studied using renormalization group analysis and extensive numerical simulations. The heterogeneities are characterized by a broad distribution of the local elastic constants. We consider both Gaussian-white distributed elastic constants, as well as those with long-range correlations with a nondecaying power-law correlation function. The study is motivated in part by recent analysis of experimental data for the spatial distribution of the elastic moduli of rock at large length scales, which indicated that the distribution contains the same type of long-range correlations as what we consider in the present paper. The... 

Histidine as a natural amino acid is found to be biologically important and is known to function as a nucleophile or enzyme co-factor, or in proton transfer process. The properties of gaseous aromatic amino acid histidine depend on the structural forms it may take in gas-phase. Ab initio method has been used to characterize the gas-phase conformer/tautomers of histidine. Wide range of possible structures for histidine was surveyed at the MM level, and then the geometries of the unique conformers were refined at the B3LYP/6-311++G (d,p) levels. At this theoretical level, 25 conformers were located for both tautomers of histidine i.e., His [NπH] and His [NτH]. The MM level provides a poor... 

In this work an improved mean potential energy function for the interaction of an isolated pair of methane is obtained, from which the non-equilibrium properties of methane at zero pressure limit are calculated, accurately. The potential energy function of 21 different fixed orientations of (CH4)2 dimer has been obtained via the coupled cluster method. In order to obtain a mean potential energy function, the Boltzmann-average of the obtained potentials of the selected fixed orientations has been used. Unlike the full potential energy surface with the angle-dependent, the parameters of the mean potential are found to be temperature-dependent. The mean potential energy function is fitted well... 

The Liouville equation for the distribution function is solved and a series solution for the Wigner distribution function is derived. In this solution, potential is nonlocal so that the distribution function in each point is influenced by the potential of the entire space. By computing the carrier density, an effective classical potential is defined. In a quantum system this effective potential replaces the classical potential. Based on the solution of the Liouville equation a novel set of three-dimensional quantum hydrodynamic equations (QHD) is derived. The form of the resulting QHD equations is similar to the classical hydrodynamic (HD) equations but there are explicit quantum corrections... 

Monte Carlo simulations have been carried out for 2-methoxyethanol in an isothermal-isobaric ensemble (NPT) at 298.15 K and 1 atm pressure. The optimized potential for liquid simulation force field parameters has been used for modeling 2-methoxyethanol and the TIP4P model for water. Intramolecular rotations are described by an analytical potential function fitted to ab initio energies. It has been shown that the water molecules can form hydrogen bonds between adjacent O atoms of CH3OCH2CH2OH in aqueous media. The self-association of 2-methoxyethanol in aqueous media has been studied by statistical perturbation theory  

Using seven bond-order potentials and five force fields, the fundamental natural frequency of C60,Ag(1) (breathing mode), and two other basic modes, namely Hg(1) (squashing mode) and T2g(1) are calculated. The same frequencies are derived through a DFT B3LYP/6-31G(d) calculation. Furthermore, the results are compared with Raman and IR scattering data, and previous quantum mechanics calculations, depicting the strength of each interatomic potential in predicting the vibrational properties of Buckminsterfullerene. AIREBO, which is formulated for analyzing hydrocarbons, shows the highest accuracy among all of the potentials under investigation. In general, bond-order potentials predict a... 

One of the most popular constitutive rules that correlate the continuum and atomic properties in multi-scale models is the Cauchy–Born (CB) hypothesis. Based on this constitutive law of continuum media, it assumes that all atoms follow the deformation subjected to the boundary of crystal. In this paper, the validity and failure of CB hypothesis are investigated for the silicon nano-structure by comparison of the continuum and atomic properties. In the atomistic level, the stresses and position of atoms are calculated using the molecular dynamics (MD) simulation based on the Tersoff inter-atomic potential. The stresses and strains are compared between the atomistic and continuous media to... 

The surface, edge and corner effects have significant influences in the electrical and optical properties of silicon nano-structures. In this paper, a novel hierarchical temperature-related multi-scale model is presented based on the boundary Cauchy-Born method to investigate not only the surface but also the edge and corner effects in thermal properties of diamond-like structures such as silicon nano-structures at finite temperature. A combined finite element method and molecular dynamics are respectively employed in macro- and micro-scale levels. The temperature-related Cauchy-Born rule is applied using the Helmholtz free energy, as the energy density of equivalent continua relating to the... 

The concept of effective pair potential (EPP), in which medium effects and contribution of long-range interactions are added to near-neighbor pair interactions, is a useful tool to derive and calculate the thermodynamic quantities. It has been shown that the extended Lennard-Jones (12, 6, 3) potential is an accurate EPP for many systems. However, the parameters of this EPP are not known for any systems. We introduce a new approach to use experimental pvT data of a fluid to calculate its EPP parameters. Such calculation has been carried out for some fluids at some temperatures. Unlike the isolated pair potential, it has been shown that the parameters significantly vary with temperature. We... 

The molecular characteristics of Crocin (digentiobiosyl-8,8'-diapocarotene-8,8'-oate; C44H64O24), naturally occurring carotenoid pigment compound, such as: the ionization potential (I), electron affinity (A), electronegativity (χ), electrophicility (ω), and hardness have been calculated using Density Functional Theory (DFT) approach with B3LYP/6-31G(d,p) level of theory. The plots of Frontier Molecular Orbital and molecular electrostatic potential (MEP) for Crocin molecule along with the spin density distribution for its cation radical have been demonstrated. For the first time, we indicated the chemically active sites of the Crocin molecule by Fukui functions. Calculated components of... 

Abstract The role of the work function and Fermi level is significant in the performance of the photo-electrochemical cells. We report that a correlation exists between work function and thickness of deposited thin film metals (e.g., Zn, Pb, Co, and Cu). The potential difference between a metal and a reference electrode is used as a rough approach for investigation of work function or the Fermi level. Metal thickness was calculated using faradic current during electrodeposition and further investigated by X-ray diffraction technique. The results show that when thickness decreases the potential also decreases (becomes positive) and the Fermi level of metals electrodeposited on the indium tin... 

Due to the growing applications of silicon in nano-scale systems, a molecular dynamics approach is employed to investigate thermal properties of silicon. Since simulation results rely upon interatomic potentials, thermal expansion coefficient (TEC) and lattice constant of bulk silicon have been obtained using different potentials (SW, Tersoff, MEAM, and EDIP) and results indicate that SW has a better agreement with the experimental observations. To investigate effect of size on TEC of silicon nanowires, further simulations are performed using SW potential. To this end, silicon nanowires of different sizes are examined and their TEC is calculated by averaging in different directions ([100],... 

This paper investigates two-dimensional, time-independent elecroosmotic pressuredriven flow generated by a direct current electric potential with asymmetrical and symmetrical zeta potential distributions along the microchannel walls. Fluid flow through the horizontal microchannel is simulated using a numerical method. Two different cases are proposed to study the effect of electric potential on the flow field. First, negative electric potential is applied on the microchannel walls. In this case, large segments with negative electric potential are initially placed on the first half of the microchannel walls with two different arrangements. Afterward, smaller segments with negative electric...