DFT molecular modeling investigation and optical properties characterization of CR-39 films DOI

Asmaa S Abdallah,

A.M. Rashad,

A.M. Abd El-Lateef

et al.

Physica Scripta, Journal Year: 2024, Volume and Issue: 99(12), P. 125917 - 125917

Published: Oct. 24, 2024

Abstract In this study, the structural and optical characteristics of CR-39 films were investigated both theoretically experimentally. A number parameters for structure computed by density functional theory (DFT) method at B3LYP/6–311 G (p, d) level theory. FTIR UV/Vis spectroscopy used to determine compositions CR39 film, respectively. The experimental findings show good concordance. It was found that compound’s total energy, dipole moment, energy difference between LUMO HOMO were, respectively, −994.575 a.u., 2.772 Debye, 7.045 eV. MEP showed a progressive change in color, with blue signifying low electron red denoting high linked nucleophilic reactivity electrophilic reactivity. Further, positive charges on all hydrogen atoms, which range from 0.16506 0.22032 imply they are acceptors. H34 is strongly produced when electrons negatively charged C17 taken up. Because donor part carbon atoms negative, while other positive. highest electronegative H23 H24 substituted, resulting extremely negative atom C7 (−0.32436). According experimentally determined absorption coefficient gap values, may find application optoelectronic devices.

Language: Английский

Characterization and environmental footprint of crosslinked faba bean starch-based ecofilms reinforced with tunicate cellulose nanocrystals DOI Creative Commons
Kehinde James Falua,

Amin Babaei‐Ghazvini,

Bishnu Acharya

et al.

Sustainable materials and technologies, Journal Year: 2025, Volume and Issue: 43, P. e01236 - e01236

Published: Jan. 10, 2025

Language: Английский

Citations

1

Enhanced physical, dielectric, and radiation shielding properties of PVA/CMC/x wt% ZnS-blended polymers DOI
A. M. El‐naggar, A. M. Kamal,

A. M. Aldhafiri

et al.

Polymer Bulletin, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 17, 2025

Language: Английский

Citations

1

Synthesis and tailoring the morphological, structural and optical characteristics of SiO2–CO2O3 nanomaterials doped PVA–PEG for optoelectronic and food packing applications DOI
Waleed Khalid Kadhim, Majeed Ali Habeeb

Optical and Quantum Electronics, Journal Year: 2024, Volume and Issue: 56(8)

Published: July 23, 2024

Language: Английский

Citations

7

Influence of Ta2O5 nanoparticles on the polyvinyl alcohol films’ structure and optical parameters for UV shielding applications DOI
T.S. Soliman

Optical Materials, Journal Year: 2024, Volume and Issue: 157, P. 116426 - 116426

Published: Nov. 1, 2024

Language: Английский

Citations

5

Physical insight in thermophysical features of gamma-irradiated PVA/Al2O3 films DOI

A. M. Abd El-Lateef,

M.F. Zaki, Sh.I. Elkalashy

et al.

Journal of Materials Science Materials in Electronics, Journal Year: 2025, Volume and Issue: 36(9)

Published: March 1, 2025

Language: Английский

Citations

0

Optimization of Film-Dressings Containing Herbal Extracts for Wound Care—A Quality by Design Approach DOI Creative Commons
Diana Antonia Safta, Cătălina Bogdan, Sonia Iurian

et al.

Gels, Journal Year: 2025, Volume and Issue: 11(5), P. 322 - 322

Published: April 25, 2025

Despite the potential of film dressings for wound healing, many formulations lack an optimized design in order to ensure that ingredients were carefully chosen increase product’s efficacy and stability, while also ensuring patient’s comfort during treatment. Moreover, commercially available do not contain herbal extracts or other active substances with healing properties, highlighting a gap market need further research this direction. The aim work was development optimization bio-inspired formulation complex extract-loaded film-dressing be used care, using quality by approach. After setting target product profile critical attributes undergoing risk assessment, experiments implemented. All selected biodegradable, aligning current natural approach, based on their biocompatibility reduced environmental impact. A D-optimal experimental plan used, which types concentrations film-forming agents plasticizers varied: xanthan gum, acacia sodium carboxymethylcellulose glycerol, 1,3-propanediol, xylitol, respectively. contained polyvinyl alcohol previously studied extract. films characterized terms uniformity mass, thickness, swelling degree, folding endurance, adhesive, mechanical properties. achieved maximizing adhesive hardness, deformation at target, elongation break. characterized, vitro total polyphenolic content release from evaluated. Following understanding influences factors characteristics, composition determined as follows: 5% alcohol, 0.25% 10% 20% exhibited high degree (627.28%), properties (adhesive force 28.00 g adhesiveness 0.20 mJ), elasticity (deformation 29.80%, break 106.90%), well good (hardness 2616.00 g), are suitable characteristics use wounds. sustained release, maximum polyphenols 88.00% after 8 h.

Language: Английский

Citations

0

Effect of Pr6O11 rare-earth oxide on the structural characteristics and optical parameters of polyvinyl alcohol film DOI
T.S. Soliman, Sh.I. Elkalashy, Mahmoud M. Hessien

et al.

Journal of Materials Science Materials in Electronics, Journal Year: 2024, Volume and Issue: 35(32)

Published: Nov. 1, 2024

Language: Английский

Citations

3

Synthesis, structural, optical and photoluminescence properties of hybrid PVA/ZnO nanocomposite membrane DOI
Asma Alkabsh

Journal of Optics, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 21, 2024

Language: Английский

Citations

2

Identification of gamma irradiated polycarbonate-polybutylene terephthalate stiff polymer blend products using HS-GC/MS, FTIR and UV/Vis spectroscopy DOI
Mamoun S. M. Abd El-Kareem, M.F. Zaki, Sh.I. Elkalashy

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1321, P. 139917 - 139917

Published: Sept. 3, 2024

Language: Английский

Citations

1

3D hierarchical NiCo₂O₄@WO₃/Cu₂S heterostructures and biomass-derived carbon electrodes for high-performance all-solid-state supercapacitors DOI

Samikannu Prabu,

Kung‐Yuh Chiang, T.V.M. Sreekanth

et al.

Journal of Power Sources, Journal Year: 2024, Volume and Issue: 630, P. 236087 - 236087

Published: Dec. 27, 2024

Language: Английский

Citations

1