In this work, using extensive molecular dynamics simulations of several thermophysical properties, it is proposed to analyze possible relationships (in the corresponding state sense) between monoatomic fluids for which the repulsive interactions are modeled by an inverse n-power form, the Lennard-Jones 12-6 (LJ), or by an exponential one, the exponential-6 (Exp-6). To compare results between th...

We report a theoretical study of the photoisomerization step in the operating cycle of a prototypical fluorene-based molecular rotary motor (1). The potential energy surfaces of the ground electronic state (S0) and the first singlet excited state (S1) are explored by semiempirical quantum-chemical calculations using the orthogonalization-corrected OM2 Hamiltonian in combination with a multirefe...

We report the results of a molecular-dynamics study of the surface tension and surface profile of liquid Si and Ge (l -Si and l -Ge! and their alloys using empirical Stillinger-Weber potentials. The calculations are carried out at two temperatures slightly above the melting temperatures of Si and Ge and the alloys Si 0.8Ge 0.2 and Si 0.2Ge 0.8 . They show clear evidence of surface segregation b...

The extent to which vibrational energy transfer dynamics can impact reaction outcomes beyond the gas phase remains an active research question. Molecular dynamics (MD) simulations are the method of choice for investigating such questions; however, they can be extremely expensive, and therefore it is worth developing cheaper models that are capable of furnishing reasonable results. This paper ha...

We apply the optimized effective potential method (OPM) to the multiplet energies of the 3d n transition metal atoms, where the orbital dependence of the energy functional with respect to orbital wave function is the single-configuration HF form. We find that the calculated OPM exchange potential can be represented by the following two forms. Firstly, the difference between OPM exchange potenti...

E-2-Arylmethylen-1- tetralones and E-3-phenylme thylene chromanone-4-ones and their derivatives closely related to flavonoids belong to the plant secondary metabolites most investigated recently.The class of flavonoids is an enormous class of plant secondary metabolites having so different pharmacological effects as inhibition of nitric oxide synthasecancer preventive effect or potential impact...

Molecular dynamics simulations are carried out in a systematic manner to develop a coarse grain model for multiple-of-three carbon n-alkanes. The procedure involves optimizing harmonic bond and bend parameters, and Lennard-Jones nonbonded parameters, to match observables taken from fully atomistic simulations and from experiment. The experimental values used consist of surface tension and bulk ...

In this research, the effects of HCN adsorption on the surface of the pristine, Ge, P, and GeP doped boron nitride nanotube (BNNTs) are investigated by using density function theory at the B3LYP/6–31G(d, p) level of theory. At the first step, we consider different configurations for adsorbing HCN molecule on the surface of BNNTs. The optimized models are used to calculate the structural, electr...

turfgrasses are usually important groundcover plants in many landscapes. they occupy the lowest surface of the landscape, close to pollutant particles. so, they can be an attractive option for environmental remediation. today, high concentrations of hazardous chemicals such as lead are among the most serious environmental problems. in vitro selection of turfgrass accumulator or tolerant of toxi...