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

Effects of SiO2 Nanoparticles on Polyvinyl Alcohol/Carboxymethyl Cellulose Polymer Blend Films’ Structural, Wettability, Surface Roughness, and Optical Characteristics DOI Creative Commons
T.S. Soliman

Advances in Polymer Technology, Journal Year: 2024, Volume and Issue: 2024, P. 1 - 10

Published: May 7, 2024

The blend matrix composed of polyvinyl alcohol and carboxymethylcellulose (PVA/CMC) was prepared via the casting method. SiO2 nanoparticles were added as reinforcement in different amounts (SiO2 = 1, 2, 3, 4 wt.%). study utilized FTIR to examine alterations composition interplay between inclusion SiO2. Also, for first time, surface roughness wettability PVA/CMC investigated with addition using measurements contact angle parameters. increased content increased. In addition, optical features determined by UV–visible spectrophotometer. Based on analysis Tauc’s relation, it found that energy bandgap decreases from 5.52 5.17 eV (direct transition) 4.79 4.32 (indirect PVA/CMC/4%SiO2 films, respectively. refractive index increases 2.009 about 2.144 Furthermore, conductivity dielectric constants improved film after nanoparticles.

Language: Английский

Citations

11
Investigation of structural and optical features of polyvinyl alcohol films doped with Nd2O3 nanoparticles for UV shielding DOI
T.S. Soliman

Optical and Quantum Electronics, Journal Year: 2024, Volume and Issue: 56(7)

Published: June 19, 2024

Language: Английский

Citations

8
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
Tailoring the structural, morphological, surface wettability and hardness features of Makrofol HS for surface applications: effect of DBD treatment DOI
Kamal M. Ahmed,

S.T. Abd El-Latif,

Sh.I. Elkalashy

et al.

The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics, Journal Year: 2024, Volume and Issue: 104(11-12), P. 499 - 518

Published: March 20, 2024

In current research, Makrofol HS polymeric films have been utilized to evaluate the alterations in surface properties under an atmospheric-pressure dielectric barrier discharge (DBD) plasma source. Upon DBD exposure with various durations ranging from 10 min 120 min, structural, wettability, free energy, roughness, and hardness features of studied analyzed using different techniques. The FTIR spectra demonstrated that small changes band intensities correspond C-O-C as well C=O bonds. Further, absorption bands are correlated treatment time, leading two critical processes, degradation, crosslinking. results wettability displayed liquids' contact angle decreased 84 ± 3o, 77 3o 62 2o for water, glycerol, dimethyl 45 1o, 42 36 1o untreated treated samples at highest respectively. Also, energy significantly amended increasing time. This modification indicates increase polar groups on surfaces, which then become hydrophilic surfaces. samples' roughness parameters Ra, Rq, Rz increased 0.057 0.003, 0.084 0.004 0.366 0.02 mm 1.463 0.073, 1.707 0.085, 6.839 0.34 Vickers measurements showed 12.31 0.61 kgf/mm2 sample 44.89 2.24 duration.

Language: Английский

Citations

3
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
Rheological and film-forming properties of carboxymethylcellulose and polyvinyl alcohol (CMC/PVA) mixtures DOI

Eya Chikhaoui,

Emna Cherif,

Mehdi Ammar

et al.

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: unknown, P. 126819 - 126819

Published: Dec. 1, 2024

Language: Английский

Citations

1
GC/MS Analyses, FTIR and Quantum Mechanics Calculations of Poly Vinyl Alcohol in Neutral and Irradiated State DOI
Mamoun S. M. Abd El-Kareem, Sh.I. Elkalashy, M.F. Zaki

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1318, P. 139316 - 139316

Published: July 15, 2024

Language: Английский

Citations

0
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

Citations

0