scholarly journals Effect of nano metal oxides on the electronic properties of cellulose, chitosan and sodium alginate

2019 ◽  
Vol 9 (4) ◽  
pp. 4143-4149 ◽  
Keyword(s):  
Metal Oxides ◽  
Sodium Alginate ◽  
Density Functional ◽  
Band Gap Energy ◽  
Organic Polymer ◽  
Model Structure ◽  
Total Dipole Moment ◽  
Functional Theory ◽  
Gap Energy ◽  
Homo Lumo

Study of the effect of some Nano metal oxides MOs as CuO, OCu, ZnO and OZn on some bio-polymers as Cellulose, Chitosan and Sodium Alginate. Thus, model structure of two unit organic polymer Cellulose, Chitosan and Sodium Alginate and they with Nano MOs as CuO, OCu, ZnO and OZn are suggested. Density functional theory (DFT) conducted to study this effect atB3LYP/LANL2DZ. Computed HOMO-LUMO band gap energy(∆E) and Total dipole moment (TDM) indicated that Cellulose and Chitosan affected by Nano MOs that TDM increased and ∆E decrease while Sodium Alginate has a slight change that has no effect on it. Also, calculated electrostatic potential (ESP) indicated that Cellulose and Chitosan affected by Nano MOs specially with CuO while Sodium Alginate has no effect.

scholarly journals On the molecular modeling analyses of sodium carboxymethyl cellulose treated with acetic acid

2019 ◽  
Vol 8 (2) ◽  
pp. 553-557 ◽  
Keyword(s):  
Acetic Acid ◽  
Band Gap ◽  
Carboxymethyl Cellulose ◽  
Density Functional ◽  
Band Gap Energy ◽  
Sodium Carboxymethyl Cellulose ◽  
Functional Theory ◽  
Gap Energy ◽  
Model Molecule ◽  
Homo Lumo

Model molecules for sodium carboxymethyl cellulose (Na-CMC) (monomer), glycerol, acetic acid and Na-CMC-glycerol-acetic acid are optimized with Density Functional Theory (DFT) at B3LYP/3-21G*. For the optimized models, total dipole moment (TDM), the highest occupied and lowest unoccupied molecular orbitals (HOMO/LUMO band gap energy), and molecular electrostatic potentials (ESP) are calculated at the same method to give an explanation for the possibility of using Na-CMC-Glycerol-acetic acid model molecule in electrochemical devices, gas sensors and batteries. As a result of the substitution of Na-CMC with glycerol, TDM increased from 7.7141 Debye to 22.4942 Debye which is approximately equal to three times that of Na-CMC. However, HOMO/LUMO band gap energy decreased from 0.9040 eV to 0.5072 eV. After the addition of acetic acid to Na-CMC-glycerol model, TDM increased to24.7270 Debye and HOMO/LUMO band gap energy decreased to 0.4939 eV. Both TDM and HOMO/LUMO band gap energy values are improved by increasing the acetic acid units, where TDM became 25.3510 Debye and HOMO/LUMO band gap energy decreased to 0.3815 eV. The results of ESP indicated that the addition of glycerol and acetic acid to Na-CMC increased the electronegativity of Na-CMC which in turn enhanced its electronic properties.

scholarly journals Computational notes on the molecular modeling analyses of flutamide

2020 ◽  
Vol 9 (2) ◽  
pp. 1099-1102
Keyword(s):  
Molecular Modeling ◽  
Active Sites ◽  
Density Functional ◽  
Molecular Electrostatic Potential ◽  
Band Gap Energy ◽  
Total Dipole Moment ◽  
Functional Theory ◽  
Hartree Fock ◽  
Homo Lumo ◽  
Important Drug

Flutamide is one of the recommended and important drug for treating prostate cancer. In spite of this there some scientific reports that recommending against this drug according to some side effects. This is in turn paves the way towards investigating electronic properties of the drug with conventional molecular modeling methods. So that, density functional theory at B3LYP as well as Hartree-Fock HF together with PM3 were utilized to study the drug. Some important parameters are computed in this computational note including total dipole moment, HOMO/LUMO band gap energy and the contour of molecular electrostatic potential in order to map the active sites of the studied drug in terms the charge distributions. Finally, the infrared assignment of the flutamide is introduced based on B3LYP model.

On the Spectroscopic Analyses of Polytetrafluoroethylene Coated with Nano ZnO and SiO2

2022 ◽  
Author(s):  
Maroof A. Hegazy ◽  
Rasha Ghoneim ◽  
Hend A. Ezzat ◽  
Heba Y. Zahran ◽  
Ibrahim S. Yahia ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Band Gap ◽  
Density Functional ◽  
Quantitative Structure Activity Relationship ◽  
Band Gap Energy ◽  
Layer By Layer ◽  
Functional Theory ◽  
Gap Energy ◽  
Model Structures ◽  
Homo Lumo

Abstract On polytetrafluoroethylene (PTFE) polymer nanocomposites coated with basically two metal oxides (MOs), SiO2 and ZnO, as well as a mixture of the two MOs, density functional theory (DFT) computations were performed. The B3LYPL/LAN2DZ model was used to evaluate PTFE polymer nano composites suggested model structures. The physical and electrical properties of PTFE modified on surface with ZnO and SiO2 coated layer by layer change Total dipole moment (TDM) and HOMO/LUMO band gap energy ∆Eto be 13.0082 Debye and 0.6889 eV, respectively. Moreover, TDM and band gap energy (∆E) improved to 10.6053 Debye and 0.2727 eV, respectively, when the nanofiller was increased to 8 atoms. In addition, the results of the Molecular Electrostatic Potential (MESP) and the Quantitative Structure Activity Relationship (QSAR) showed that PTFE coated with ZnO and SiO2 improved electrical characteristics and thermal stability. As PTFE coated with ZnO and SiO2 layer by layer, all stability characteristics, including electrical and thermal stability, were enhanced. The improved PTFE can be used as a corrosion-inhibiting layer for astronaut suits, according to the predicted results.

Computational Analyses for the Interaction Between Aspartic Acid and Iron

2018 ◽  
Vol 15 (2) ◽  
pp. 470-473 ◽  
Author(s):  
Abdel Aziz Mahmoud ◽  
Osama Osman ◽  
Hanan Elhaes ◽  
Marco Ferretti ◽  
Ahmed Fakhry ◽  
...  
Keyword(s):  
Aspartic Acid ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Band Gap Energy ◽  
Water Molecules ◽  
Total Dipole Moment ◽  
Functional Theory ◽  
Gap Energy ◽  
Model Molecule ◽  
Computational Analyses

Aspartic acid was chosen as model molecule for amino acid, then possible interaction between aspartic acid and iron is tried in two forms namely Fe2O3 and Fe(OH)3. The interaction is supposed to took place as aspartic acid is interacted through both adsorb and complex states with and without hydration. The calculations are conducted with Density Functional Theory method at B3LYP/6-31g (d,P) level. Results indicated that the total dipole moment has increased as a result of hydration while band gap energy has decreased. This indicates that the interaction between aspartic acid and iron became more reactive in the existence of 5 water molecules.

Density functional theory study on the adsorption of valproic acid to doped fullerenes

2018 ◽  
Vol 41 (3-4) ◽  
pp. 67-71 ◽  
Author(s):  
Özgür Alver ◽  
Cemal Parlak ◽  
Mustafa Şenyel ◽  
Ponnadurai Ramasami
Keyword(s):  
Drug Delivery ◽  
Density Functional Theory ◽  
Valproic Acid ◽  
Density Functional ◽  
Band Gap Energy ◽  
Sensor Technology ◽  
Functional Theory ◽  
Gap Energy ◽  
Interaction Sites ◽  
Doped Fullerenes

Abstract Fullerenes and heteroatom doped fullerenes exhibit high potential as drug delivery agents in sensor technology and medical applications. We investigated, using density functional theory, the possible interaction sites and the nature of interaction, adsorption energy assessments, band gap energy evaluations, charge transfer analyses, and some diagnostic vibrational band assignments for valproic acid (VPA) and aluminum, silicon, and boron decorated fullerene systems. The present research shows that VPA has strong interaction with the doped fullerene cages particularly at its carbonyl edge. Therefore, these doped fullerenes can be suggested as possible drug delivery agents.

Density Functional Theory (DFT) Study: Electronic Properties of Silicene under Uniaxial Strain as H2S Gas Sensor

2016 ◽  
Vol 675-676 ◽  
pp. 15-18 ◽  
Author(s):  
Sasfan Arman Wella ◽  
Irfan Dwi Aditya ◽  
Triati Dewi Kencana Wungu ◽  
Suprijadi
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Band Gap Energy ◽  
Engineering Strain ◽  
Functional Theory ◽  
First Principle Calculation ◽  
Gap Energy ◽  
Center Configuration ◽  
Structural And Electronic Properties

First principle calculation is performed to investigate structural and electronic properties of strained silicene (silicon analogue of graphene) when absorbing the hydrogen sulfide molecule gas. Two configuration of silicene-H2S system, center and hollow configuration, is checked under 0% (pure), 5%, and 10% uniaxial engineering strain. We report that the silicene-H2S system in center configuration has larger binding energy compare to the silicene-H2S system in hollow configuration. The results show that H2S is physisorbed on silicene. In this work, we also find the change of band gap energy (~60 meV) is appearing when H2S interacted with silicene in center configuration, whereas the band gap energy of silicene has no change when interacted with H2S in hollow configuration.

scholarly journals Molecular Modeling Analyses for Electronic Properties of CNT/TiO2 Nanocomposites

2021 ◽  
Author(s):  
H. Elhaes ◽  
M. Morsy ◽  
I. S. Yahia ◽  
M. Ibrahim
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Molecular Electrostatic Potential ◽  
Computational Time ◽  
Bandgap Energy ◽  
Physical Parameters ◽  
Total Dipole Moment ◽  
Complex State ◽  
Functional Theory ◽  
Homo Lumo

Abstract Electronic properties of carbon nanotube (CNT) is enhanced with the help of metal oxides which in turn paves the way toward functionality of CNT for many applications based on their electronic properties. Accordingly, density functional theory at B3LYP/3-21g** is utilized to model the decoration of CNT and TiO 2 . 7 molecules of TiO 2 are interacted with the CNT surface as adsorb state and complex. As a result of this decoration, a change in the Mulliken atomic charges of a carbon atom which is interacted with the metal is recorded, changing both the total dipole moment and HOMO/LUMO bandgap energy. The molecular electrostatic potential is localized toward the left side for the adsorb state then up and down for the complex state, which enhances the probability of forming hydrogen bonding with the surrounding. The change in the physical parameters of the surface promotes the decorated CNT for many applications. For verification, CNT is prepared with homemade CVD then decorated with TiO 2 . XRD, TEM, and TGA confirmed that TiO 2 is located on the surface. Finally, the FTIR spectrum indicated that the studied model is suitable for the investigated system regarding both accuracy and computational time.

scholarly journals Electronic Properties of Polyvinyl Alcohol/ TiO2/SiO2 Nanocomposites

2020 ◽  
Vol 10 (5) ◽  
pp. 6427-6435
Keyword(s):  
Density Functional ◽  
Band Gap Energy ◽  
Basis Set ◽  
Physical Parameters ◽  
Functional Theory ◽  
Molecular Systems ◽  
Potential Applications ◽  
Sio2 Nanocomposites ◽  
The Given ◽  
Homo Lumo

Molecular modeling shows potential applications for calculating physical as well as chemical parameters of many molecular systems. Physical parameters such as HOMO-LUMO band gap energy (ΔE), total dipole moment (TDM) and the molecular electrostatic potential (MESP) are reflecting the reactivity of the given chemical structure. So, the effect of titanium dioxide (TiO2) and silicon dioxide (SiO2) upon Polyvinyl chloride PVC is studied in terms of physical properties. Such parameters were calculated with density functional theory: B3LYP using LANL2DZ basis set. Model molecules for PVA, TiO2, SiO2, PVA/TiO2, PVA/SiO2 and PVA/TiO2/SiO2 were optimized then ΔE, TDM and MESP were calculated at B3LYP/LANL2DZ. The results indicated that the reactivity of PVA is improved as a result of interaction with TiO2 and SiO2.

scholarly journals Interpretations and DFT Calculations for Polypropylene/Cupper Oxide Nanosphere

2021 ◽  
Vol 12 (1) ◽  
pp. 1134-1147
Keyword(s):  
Metal Oxide ◽  
Metal Oxides ◽  
Electronic Properties ◽  
Density Functional ◽  
Computational Analysis ◽  
Bandgap Energy ◽  
Functional Theory ◽  
High Electrical Resistivity ◽  
Model Structures ◽  
Homo Lumo

The electronic properties of polymers and polymers reacting with metal oxides can be studied using molecular modeling. Polypropylene (PP) is a synthetic, thermoplastic polymer with high electrical resistivity in this sense. The effect of the addition of metal oxides such as copper oxide (CuO) on the electronic properties of PP was investigated using a computational analysis based on density functional theory. To research PP electronic properties and PP/CuO nanocomposite, DFT theory at B3LYB/6-311g (d, p) level was chosen. The addition of nanosphere metal oxide increased the reactivity of the studied model structures for nanocomposite, according to the results of total dipole moment (TDM) and HOMO/LUMO bandgap energy calculations. Because of the interaction of metal oxide with the original polymer, the energy bandgap values decreased.

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