Modeling the Electronic Properties for CNT Interacted with ZnO, CuO and Co3O4

Because of the wide applications of carbon nanotubes (CNTs) and magic properties of metal oxides, Hartree-Fock (HF)/STO-3G quantum mechanical calculations were applied to study the electronic properties of CNTs and its interaction with ZnO, CuO and Co3O4. Calculations were conducted to calculate HOMO/LUMO band gap energy ∆E, moleculare electrostatic potential (MESP) and total dipole moment (TDM) for CNTs, CNT-Zn-O, CNT-Cu-O, CNT-Co-O and CNT-O-Zn, CNT-O-Cu, CNT-O-Co following the two mechanism of interaction as adsorbed and complex state. The calculations show that the interaction of CNTs with metal oxides increases its reactivity where MESP indicated to more distribution charges and an increasing in the TDM value after interaction of CNTs with metal oxides. Where, the interaction of CNT-Co-O as adsorbed state has the highest TDM with lowest band gap ∆E which confirms that CNT-Co3O4 can be used in sensing devices.

Site correlations, capacitance, and polarizability from protein protonisation fluctuations

We generalize the Kirkwood-Shumaker theory of protonisation fluctuation for an anisotropic distribution of dissociable charges on a globular protein. The fluctuations of the total charge and the total dipole moment, in contrast to their average values, depend on the same proton occupancy correlator, thus exhibiting a similar dependence also on the solution pH. This has important consequences for the Kirkwood-Shumaker interaction and its dependence on the bathing solution conditions.

Molecular Modeling Analyses for Electronic Properties of CNT/TiO2 Nanocomposites

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.

Vortices as fractons

Fracton phases of matter feature local excitations with restricted mobility. Despite the substantial theoretical progress they lack conclusive experimental evidence. We discuss a simple and experimentally available realization of fracton physics. We note that superfluid vortices form a Hamiltonian system that conserves total dipole moment and trace of the quadrupole moment of vorticity; thereby establishing a relation to a traceless scalar charge theory in two spatial dimensions. Next we consider the limit where the number of vortices is large and show that emergent vortex hydrodynamics also conserves these moments. Finally, we show that on curved surfaces, the motion of vortices and that of fractons agree; thereby opening a route to experimental study of the interplay between fracton physics and curved space. Our conclusions also apply to charged particles in a strong magnetic field.

Electrochemical and Theoretical Studies of Inula viscosa Extract as Green Corrosion Inhibitor for Mild Steel in Hydrochloric Acid Solution

In this employ, we deliberate the effectuality of corroding inhibition of carbon steel API 5 L Gr – B in HCl 1M solution using the n-butanolic extract taken of Inula Viscosa plant. The repressive strength was observed by the electrochemical methods, Videlicet potentiodynamic condition and impedance measurements. The results indicated that the forbiddance efficiency increases with exploding choose attention. A maximum inhibition rate of 92.37 % was recorded at 600 ppm of inhibitor denseness according to the potentiodynamic measurements. The extract seems to be a goodness corroding inhibitor of electrode writing based on the obtained results. The adsorption on the element articulator was instituted to obey to Langmuir isotherm. In expansion, the HOMO and LUMO analyzing were carried out utilizing the useful thickness hypothesis strategy (DFT / B3LYP). Since HOMO and LUMO are the foremost critical orbitals in atoms, they are exceptionally valuable for understanding certain atomic properties. In expansion, from the outcome of the DFT calculations, we obtained as follows: the total dipole moment of the molecule (μ), the absolute hardness (η), the absolute electronic negativity (χ).

Semiempirical Molecular Modeling Analyses for Graphene/Nickel Oxide Nanocomposite

Graphene metal oxide composite show applications in many areas according to their excellent electronic properties. Accordingly, graphene was subjected to interaction with NiO as adsorbing and a complex state. Semiempirical quantum mechanical calculations at PM6 was used to study the total energy, the final heat of formation, ionization energy, total dipole moment as well the charge distribution of the surface of graphene metal oxide composite. Calculated data indicated that graphene symmetry is changed into the C1 point group, forming stable composites with NiO that the complex composites were more stable compared with adsorb state composites. The change in the partial charge of graphene is responsible for the change in total dipole moment and hence affecting the increase in the reactivity of graphene/nickel oxide composite.

Synthesis, FT-IR, Bandgap Offset, Polarizability and Hyperpolarizability of 3,4-diamino-6-ehtyl-6H-pyrano[3,2-c]quinoline-2,5-dione (DAPQ) and Cu-2DAPQ as a Promising Organometallic Material: Experimental and Theoretical Studies

In our research, a comparative experimental and computational IR spectra of DAPQ have performed utilizing B3LYP/6-311G level. DAPQ hold over total dipole moment (TDM) (5.18 Debye), and HOMO/LUMO offset (3.76 eV). A theoretical model has been established to inspect the interaction between Cu+4 and N atoms associated with (-NH2)2 terminals of DAPQ. TDM for Cu-2DAPQ has been improved by 70.38% (17.49 Debye). Also, Cu-2DAPQ spin became doublet, which gives rise to the band splitting into Alpha and Beta MOs with energies 2.58 and 1.31 eV, respectively. Moreover, Cu-2DAPQ hyperpolarizability (βtot) is 200 times larger over urea (ref. βurea = 0.3728 x10-30 esu). Eventually, the non-linear optical response has been improved by 94.53%. Such outstanding improvement nominates Cu-2DAPQ as a promising MOF material for both Photovoltaic and non-linear optics applications.

Computational notes on the molecular modeling analyses of flutamide

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.

Effect of hydration on the physical properties of glucose

The effect of hydration on the electronic properties of glucose (Gl) is studied by quantum mechanics by using DFT procedures atB3LYP/6-31g(d,p). Total dipole moment, the highest and the lowest occupied molecular orbital (HOMO/LUMO band gap energy) and molecular electrostatic potentials (ESPs) are calculated at the same level of theory for all model molecules. The results indicated that there is an enhancement in the electronic properties of Gl where TDM of Gl is increased from2.5454Debye to 4.3157Debye while HOMO/LUMO band gap energy is decreased from 13.0994 eV to 3.2749 eV. Also, the calculated ESP results are indicated that the electro-negativity is increased due to hydration which means that the reactivity is increased and hence the electronic properties are improved.