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«Nanotechnology Research and Practice» – international scientific Journal.

E-ISSN 2413-7227

Publication frequency – once a year.
Issued from 2014.

1 December 01, 2019

1. M. El idrissi, S. Zouitina, A. Barhoumi, A. Zeroual, A. Tounsi, K. El Harfi, M. Mbarki
Indazole, Pyrrole and 2-Pyrone Compounds as Corrosion Inhibitors for Mild Steel in Acidic Medium: DFT Analyze

Nanotechnology Research and Practice, 2019, 6(1): 3-9.
DOI: 10.13187/nrp.2019.6.3CrossRef

In the present work we used density functional theory (DFT) with B3LYP/6-31G to study the reaction 6-Methyl-3-[1-(2-methyl-2H-indazol-6-ylamino)-ethylidene]-pyran-2,4-dione (R1), 3-[1-(2-Allyl-2H-indazol-6-ylamino)-ethylidene]-6-methyl-pyran-2,4-dione (R2) and 6-(2,5-Dimethyl-pyrrol-1-yl)-2-ethyl-2H-indazole (R3) were synthesized and examined as corrosion inhibitors for mild steel in 1.0 M HCl. It is noticed that R1 as more effective inhibitor than R3, this last as more effective inhibitor than R2. The theoretical calculation validate that these compounds can suck up on the mild steel surface by distributing the separate pair electrons of the hetero-atoms with iron atoms or by admitting electrons from the iron surfaces. The presence of the pyrrole group is assumed to be responsible for the elevated inhibition efficiency of R1. Determining the energies of the frontier molecular orbitals, chemical potentials, transfer charge quantities, and electrophilicity and nucleophilicity indices. We used the same method to calculate ionisation potentials, electronic affinities, hardness, softness, electrophilic Parr functions and the nucleophilic Parr.

URL: http://ejournal13.com/journals_n/1582154142.pdf
Number of views: 254      Download in PDF

2. Vyacheslav A. Elyukhin
Clustering in Bismide Semiconductor Alloys

Nanotechnology Research and Practice, 2019, 6(1): 10-18.
DOI: 10.13187/nrp.2019.6.10CrossRef

Interest in clustering in GaBV-rich GaBixBV1-x (BV = P, As) highly lattice mismatched bismide alloys has recently grown. The main drawback associated with clusters is their heterogeneity. To resolve this problem, GaBV-rich BxGa1-xBiyBV1-y (BV = As or P) alloys are proposed. The internal strain energies due to isolated Bi atoms, 1B4Bi and 4B10Bi clusters are calculated. Formation of 1B4Bi and 4B10Bi clusters in BxGa1-xBiyBV1-y decreases the internal strain and bond energies. The clustering conditions were calculated up to 800 oC. 4B10Bi clustering is more favorable than 1B4Bi one. The density of 4B10Bi clusters was obtained by minimization of the free energy. The cluster formation conditions were studied for x ≥ 5×10-5 and y ≥ 0.5x. The majority of boron atoms should be in 4B10Bi clusters if x > 1×10-4 and y > 4x. The binding energy of a hole bound to Bi tetrahedron in GaP is estimated. The obtained results demonstrate that GaBV-rich BxGa1-xBiyBV1-y alloys are promising semiconductors with 4B10Bi identical clusters.

URL: http://ejournal13.com/journals_n/1582154912.pdf
Number of views: 247      Download in PDF

3. H. Essassaoui, H. El ouafi, Z. Jalil, M. Echajia, A. Moubarik, M. oubenali, M. Mbarki, K. El Harfi, M. El idrissi
Toxicity of a Series of Molecules Derived from Anilides: DFT Study

Nanotechnology Research and Practice, 2019, 6(1): 19-33.
DOI: 10.13187/nrp.2019.6.19CrossRef

The objective of our work was to study 7 molecules derived from anilides, which enabled us to determine their geometric, structural, electronic and optical properties. And other shares using calculated parameters: Energy of the orbital borders, electronic affinity, index of the global electrophile and electronic chemical potential. The results obtained showed that the toxicity of these molecules is influenced with different degrees by several descriptors. We find that 3 molecules out of 7 studied are more toxic has been studied within the density functional theory (DFT) at the B3LYP/6-31(d,p) computational level.

URL: http://ejournal13.com/journals_n/1582155028.pdf
Number of views: 245      Download in PDF

full number
URL: http://ejournal13.com/journals_n/1582155043.pdf
Number of views: 245      Download in PDF

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