S. M. Hashemianzadeh

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We investigated the effect of atomic and molecular oxygen adsorption on the geometries and electronic properties of small and large armchair single-walled carbon nanotubes (SWCNTs) by means of the density functional theory (DFT). We calculated the equilibrium geometries, energetics, and electronic properties of the nanotubes as well as the tube-molecules.(More)
Most of the previously theoretical studies about the stochastic nature of the IP3R calcium release channel gating use the chemical master equation (CME) approach. Because of the limitations of this approach we have used a stochastic simulation algorithm (SSA) presented by Gillespie. A single subunit of De Young-Keizer (DYK) model was simulated using(More)
Nanotubes are believed to open the road toward different modern fields, either technological or biological. However, the applications of nanotubes have been badly impeded for the poor solubility in water which is especially essential for studies in the presence of living cells. Therefore, water soluble samples are in demand. Herein, the outcomes of Monte(More)
Canonical Monte Carlo (CMC) simulations were carried out to investigate the behavior of CO(2) and N(2) mixtures upon adsorption on single walled carbon nanotubes (CNTs). In the simulation, all the particle-particle interactions between CO(2), N and C were modeled using Lennard-Jones (LJ) potential. To provide deep insight into the effect of pore width,(More)
Most biological ion channels demonstrate a high degree of selectivity for one type of ion more than others, and in many cases, how they control attaining this is still not clear. So we have studied on some metal ion compounds of glutamate. The Glutamate and its meal ion compounds (Ca(2+), Na(+), K(+) and Li(+)) were first modeled by ab initio calculations(More)
Simple and accurate expressions are presented for the equation of state (EOS) and absolute Helmholtz free energy of a system composed of simple atomic particles interacting through the repulsive Lennard-Jones potential model in the fluid and solid phases. The introduced EOS has 17 and 22 coefficients for fluid and solid phases, respectively, which are(More)
Due to the importance of soluble nanotubes in biological systems, computational research on DNA base functionalized nanotubes is of interest. This study presents the quantitative results of Monte Carlo simulations of Li-doped silicon carbide nanotubes and its nucleic acid base complexes in water. Each species was first modeled by quantum mechanical(More)
Some of new azo-based metal-free dyes with different π-conjugation spacers, such as carbazole, fluorene, pyrrole, thiophene, furan and thiazole, have been investigated with density functional theory (DFT) and time-dependent DFT (TDDFT) calculations. Theoretical calculations allow us to quantify factors such as light harvesting efficiency (LHE), electron(More)
In this study, the mechanism of the temperature-dependent phase transition of confined water inside a (9,9) single-walled carbon nanotube (SWCNT) was studied using the hierarchical multi-scale modeling techniques of molecular dynamics (MD) and density functional theory (DFT). The MD calculations verify the formation of hexagonal ice nanotubes at the phase(More)
In this study, interfacial adhesion between functionalized polyethylene (PE) surfaces and graphene were examined using molecular simulation. Various functional groups including amino, carboxy, hydroxy, cyano, isocyanato, oxo, and ethylamino were used to cover the PE surface with surface densities of 0.48, 1.30, and 4.84 groups per nm(2). The interfacial(More)