A Computational method in the spectral analysis of the harmonic oscillations of a crystal lattice

Abstract A computational method for spectral analysis of the electrophysical test results based on sequential mathematical algorithm transformations using a discrete linear response function has been developed. The procedure for constructing spectral functions has a certain order and is aimed at obtaining adequate results of the experimental sample approximation in the frequency domain. It is shown that use of the low-frequency FIR filter function as part of the convolution, together with the fast Fourier transform, gives accurate results for structural inhomogeneities localization in welded joints.

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FTIR, FTR Spectral Analysis and DFT Calculations of 1, 8-Dimethyl Naphthalene

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.584.371 ◽

2012 ◽

Vol 584 ◽

pp. 371-375

Author(s):

V. Pouchaname ◽

R. Madivanane ◽

A. Tinabaye

Keyword(s):

Spectral Analysis ◽

Dft Calculations ◽

Raman Spectra ◽

Solid Phase ◽

Computational Method ◽

Basis Sets ◽

Vibrational Modes ◽

Normal Coordinate ◽

Good Agreement ◽

Ft Raman

ABSTRACT. Solid phase FTIR and FT-Raman spectra of 1, 8-dimethylnaphthalene have been recorded in the region 3700-50 cm-1. The spectra were interpreted with aid of normal coordinate analysis based on DFT using standard B3LYP/6-31G basis sets. After scaling there is good agreement between observed and calculated frequencies. Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes.

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Results of Spectral Analysis of the Effective Flushing Liquid

Oil and Gas technologies ◽

10.32935/1815-2600-2020-130-5-38-40 ◽

2020 ◽

Vol 130 (5) ◽

pp. 38-40

Author(s):

F. I. Ruzmanov ◽

◽

B. N. Ashurov ◽

T. O. Komilov ◽

Sh. Kh. Umedov ◽

...

Keyword(s):

Spectral Analysis ◽

Ion Exchange ◽

Crystal Lattice ◽

Dispersive Medium ◽

Disperse Medium ◽

Change Processes ◽

Replacement Reaction ◽

Polymeric Reagent ◽

Permanent Replacement

The article is devoted to the results of spectral analysis of effective flushing liquid with the use of lightweight polymeric reagent (LPR). On the basis of spectral research it is shown that the mechanism of ion exchange of particles of flushing liquid (replacement reaction) at replacement of mineral in the crystal lattice by cat ions of disperse medium is a permanent replacement of organic and inorganic cat ions of flushing liquid with rock particles and whole groups of dispersive medium. The results of the processes of addition of fluids and rock elements to the flushing liquid particles, as well as simultaneously occurring ion-exchange and none change processes determining the mechanisms of inhibition (reduction of hydrophilicity), stabilization and colloidal protection in flushing liquids are obtained.

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