scholarly journals Molecular Mechanics Study of the Cyclic and Unsymmetric Diborane(4) Compounds

2003 ◽  
Vol 3 ◽  
pp. 636-639
Author(s):  
N. Rendtorff ◽  
E. A. Castro
Keyword(s):  
Experimental Data ◽  
Molecular Mechanics ◽  
Satisfactory Agreement ◽  
Theoretical Study ◽  
Relative Stabilities ◽  
Molecular Mechanics Method ◽  
Energy Components

The results of a theoretical study on the structure of some diborane(4) compounds are presented in order to analyze the issue related to the relative stabilities of the 1,1- vs. 1,2-isomers. Through the employment of the molecular mechanics method, characteristic distances and angles are given and they are compared with available experimental data. In order to rationalize the results, the different energy components are discussed in a comparative fashion. We find a rather satisfactory agreement between theoretical and experimental data. Some possible future extensions are pointed out to complement this sort of analysis.

SEMIEMPIRICAL SCF–LCAO–MO TREATMENT OF THIOPHENE, FURAN, AND PYRROLE

1965 ◽  
Vol 43 (5) ◽  
pp. 1569-1576 ◽  
Author(s):  
N. Solony ◽  
F. W. Birss ◽  
John B. Greenshields
Keyword(s):  
Experimental Data ◽  
Satisfactory Agreement ◽  
Electronic Structures ◽  
Spectroscopic Data ◽  
Variable Parameter ◽  
Coulomb Repulsion ◽  
Resonance Integral ◽  
Electronic Transitions ◽  
The Core ◽  
Lcao Mo

The semiempirical SCF–LCAO–MO method of Pariser–Parr–Pople is utilized in the study of the π-electronic structures of thiophene, furan, and pyrrole. The core Hamiltonian expansion contains a Uz++ term, the potential due to the ionized hetero-atom contributing two electrons to the π-system. The γzz, one-center coulomb repulsion integral for the hetero-atom is evaluated from the experimental spectroscopic data only. With the resonance integral βczc as the only variable parameter, the calculated π*–π electronic transitions are in a satisfactory agreement with the experimental data.

Explanation of the Influence of Inflow Air Content on the Lift of Cavitating Hydrofoils

2018 ◽  
Vol 140 (8) ◽  
Author(s):  
Eduard Amromin
Keyword(s):  
Experimental Data ◽  
Theoretical Study ◽  
Lift Coefficient ◽  
Cavity Surface ◽  
Air Bubbles ◽  
Incoming Flow ◽  
Fluid Density ◽  
Air Content ◽  
Theoretical Results ◽  
Good Agreement

According to several known experiments, an increase of the incoming flow air content can increase the hydrofoil lift coefficient. The presented theoretical study shows that such increase is associated with the decrease of the fluid density at the cavity surface. This decrease is caused by entrainment of air bubbles to the cavity from the surrounding flow. The theoretical results based on such explanation are in a good agreement with the earlier published experimental data for NACA0015.

Residual Stress Measurement and Simulation of 3C-SiC Single and Poly Crystal Cantilevers

2010 ◽  
Vol 645-648 ◽  
pp. 865-868 ◽  
Author(s):  
Ruggero Anzalone ◽  
Massimo Camarda ◽  
Daniel Alquier ◽  
M. Italia ◽  
Andrea Severino ◽  
...  
Keyword(s):  
Experimental Data ◽  
Theoretical Study ◽  
Stress Measurement ◽  
Bulk Material ◽  
Raman Shift ◽  
Silicon Substrates ◽  
Free Standing ◽  
Element Analysis ◽  
Micro Fabrication ◽  
Sic Films

The fabrication of SiC MEMS-based sensors requires new processes able to realize microstructures on either bulk material or on the SiC surface. The hetero-epitaxial growth of 3C-SiC on silicon substrates allows one to overcome the traditional limitations of SiC micro-fabrication. In this work a comparison between single crystal and poly crystal 3C-SiC micro-machined structures will be presented. The free-standing structures realized (cantilevers and membrane) are also a suitable method for residual field stress investigation in 3C-SiC films. Measurement of the Raman shift indicates that the mono and poly-crystal 3C-SiC structures release the stress in different ways. Finite element analysis was performed to determine the stress field inside the films and provided a good fit to the experimental data. A comprehensive experimental and theoretical study of 3C-SiC MEMS structures has been performed and is presented.

Gas transport in a model derived from Hansen-Ampaya anatomical data of the human lung

1976 ◽  
Vol 41 (1) ◽  
pp. 115-119 ◽  
Author(s):  
M. Paiva ◽  
L. M. Lacquet ◽  
L. P. van der Linden
Keyword(s):  
Experimental Data ◽  
Transport Equation ◽  
Satisfactory Agreement ◽  
Dead Space ◽  
Empirical Formula ◽  
Molecular Diffusion ◽  
Human Lung ◽  
Gas Transport ◽  
Gas Mixing ◽  
Anatomical Data

The anatomical data of the human lung published by Hansen and Ampaya are used in a model of gas transport in the lung. The Bohr dead space is calculated from solutions of a transport equation where diffusivity is given by an empirical formula obtained by Sherer et al. A satisfactory agreement is found with experimental data obtained from simultaneous washouts of H2 and SF6 for respiratory frequencies ranging between 15 and 60 min-1 and tidal volumes between 200 and 1,800 ml. The results support the idea that molecular diffusion is the main but not the only physical phenomenom which intervenes in gas mixing during breathing.

scholarly journals Mobility Enhancement in Square Quantum Wells: Symmetric Modulation of the Envelop Wave Function

2010 ◽  
Vol 20 (3) ◽  
pp. 193
Author(s):  
Doan Nhat Quang ◽  
Nguyen Huyen Tung ◽  
Nguyen Trung Hong ◽  
Tran Thi Hai
Keyword(s):  
Experimental Data ◽  
Wave Function ◽  
Low Temperature ◽  
Quantum Wells ◽  
Quantum Transport ◽  
Variational Approach ◽  
Theoretical Study ◽  
Recent Experimental Data ◽  
Carrier Distribution ◽  
Analytic Expressions

We present a theoretical study of the effects from symmetric modulation of the envelop wave function on quantum transport in square quantum wells (QWs). Within the variational approach we obtain analytic expressions for the carrier distribution and their scattering in symmetric two-side doped square QWs. Roughness-induced scattering are found significantly weaker than those in the asymmetric one-side doped counterpart. Thus, we propose symmetric modulation of the wave function as an efficient method for enhancement of the roughness-limited QW mobility. Our theory is able to well reproduce the recent experimental data about low-temperature transport of electrons and holes in two-side doped square QWs, e.g., the mobility dependence on the channel width, which have not been explained so far.

Study of Donor Centres in n-InSb due to the Temperature Annealing

2005 ◽  
Vol 480-481 ◽  
pp. 197-200
Author(s):  
Y. Sayad ◽  
A. Nouiri
Keyword(s):  
Experimental Data ◽  
Activation Energy ◽  
Annealing Time ◽  
Annealing Temperature ◽  
Theoretical Study ◽  
Donor Concentration ◽  
Model Based ◽  
Proposed Model ◽  
Kinetics Of ◽  
Best Fit

An increasing of donor centres has been detected in n-InSb when it was submitted to anneal/quench with various annealing temperature (450 °C - 850 °C) and various annealing time (5 - 100 hours). A theoretical study of the kinetics of the conduction conversion of n-InSb at temperature annealing above 250 °C has been made. The present analysis indicates that the donor concentration increases with increasing of annealing time. In order to study this variation and to give a model for donor centres generated, a proposed model based on the simple kinetic is used to fit the variation of donor concentration as a function of annealing time. However, from the best fit of experimental data using the proposed model, the activation energy is determined.

Study of photofission fragment mass distribution of 232Th, 238U, 237Np and 240Pu isotopes in various γ-ray energies

2018 ◽  
Vol 27 (03) ◽  
pp. 1850018 ◽  
Author(s):  
M. R. Pahlavani ◽  
P. Mehdipour
Keyword(s):  
Experimental Data ◽  
Satisfactory Agreement ◽  
Mass Distribution ◽  
Fission Fragment ◽  
Scission Point ◽  
Fragment Mass ◽  
Pu Isotopes ◽  
Induced Fission ◽  
Γ Ray ◽  
Peak To Valley Ratio

Photofission of [Formula: see text]Th, [Formula: see text]U, [Formula: see text]Np and [Formula: see text]Pu isotopes are investigated. Modified version of Gorodisskiy approach that is developed to study the neutron-induced fission are employed to simulate fission fragment mass distribution for these isotopes in different energies. The effect of emitted neutron prior to scission point is studied. Peak to valley ratio is also extracted. Obtained results using this approach are compared with original Gorodisskiy model as well as available experimental data. Satisfactory agreement is achieved between theoretical and experimental data especially in medium and low [Formula: see text]-ray energies than original formalism of Gorodisskiy.

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