Abstract: In this paper comprehensive studies have been carried
out for the design optimization of a waste heat recovery system for
effectively utilizing the domestic air conditioner heat energy for
producing hot water. Numerical studies have been carried for the
geometry optimization of a waste heat recovery system for domestic
air conditioners. Numerical computations have been carried out using
a validated 2d pressure based, unsteady, 2nd-order implicit, SST k-ω
turbulence model. In the numerical study, a fully implicit finite
volume scheme of the compressible, Reynolds-Averaged, Navier-
Stokes equations is employed. At identical inflow and boundary
conditions various geometries were tried and effort has been taken for
proposing the best design criteria. Several combinations of pipe line
shapes viz., straight and spiral with different number of coils for the
radiator have been attempted and accordingly the design criteria has
been proposed for the waste heat recovery system design. We have
concluded that, within the given envelope, the geometry optimization
is a meaningful objective for getting better performance of waste heat
recovery system for air conditioners.
Abstract: In this study, nuclear magnetic resonance
spectroscopy and nuclear quadrupole resonance spectroscopy
parameters of 14N (Nitrogen in imidazole ring) in N–H…O hydrogen
bonding for Histidine hydrochloride monohydrate were calculated via
density functional theory. We considered a five-molecule model
system of Histidine hydrochloride monohydrate. Also we examined
the trends of environmental effect on hydrogen bonds as well as
cooperativity. The functional used in this research is M06-2X which
is a good functional and the obtained results has shown good
agreement with experimental data. This functional was applied to
calculate the NMR and NQR parameters. Some correlations among
NBO parameters, NMR and NQR parameters have been studied
which have shown the existence of strong correlations among them.
Furthermore, the geometry optimization has been performed using
M062X/6-31++G(d,p) method. In addition, in order to study
cooperativity and changes in structural parameters, along with
increase in cluster size, natural bond orbitals have been employed.
Abstract: Using ab initio theoretical calculations, we present
analysis of fragmentation process. The analysis is performed in two
steps. The first step is calculation of fragmentation energies by ab
initio calculations. The second step is application of the energies to
kinetic description of process. The energies of fragments are
presented in this paper. The kinetics of fragmentation process can be
described by numerical models. The method for kinetic analysis is
described in this paper. The result - composition of fragmentation
products - will be calculated in future. The results from model can be
compared to the concentrations of fragments from mass spectrum.
Abstract: In the present work, the performance of the particle
swarm optimization and the genetic algorithm compared as a typical
geometry design problem. The design maximizes the heat transfer
rate from a given fin volume. The analysis presumes that a linear
temperature distribution along the fin. The fin profile generated using
the B-spline curves and controlled by the change of control point
coordinates. An inverse method applied to find the appropriate fin
geometry yield the linear temperature distribution along the fin
corresponds to optimum design. The numbers of the populations, the
count of iterations and time to convergence measure efficiency.
Results show that the particle swarm optimization is most efficient
for geometry optimization.
Abstract: Geometry optimizations of metal complexes of Salen(bis(Salicylidene)1,2-ethylenediamine) were carried out at HF and DFT methods employing Lanl2DZ basis set. In this work structural, energies, bond lengths and other physical properties between Mn2+,Cu2+ and Ni2+ ions coordinated by salen–type ligands are examined. All calculations were performed using Gaussian 98W program series. To investigate local aromaticities, NICS were calculated at all centers of rings. The higher the band gap indicating a higher global aromaticity. The possible binding energies have been evaluated. We have evaluated Frequencies and Zero-point energy with freq calculation. The NICS(Nucleous Independent Chemical Shift) Results show Ni(II) complexes are antiaromatic and aromaticites of Mn(II) complexes are larger than Cu(II) complexes. The energy Results show Cu(II) complexes are stability than Mn(II) and Ni(II) complexes.