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Physical Chemistry Research
Journal Prestige (SJR): 0.221

Citation Impact (citeScore): 1
Number of Followers: 1

This is an Open Access Journal

Open Access journal
ISSN (Online) 2322-5521
Published by Iranian Chemical Society

[3 journals]

Synthesis MnMoP/γ-Al2O3 Oxidative Desulfurization Catalyst and Optimized
the Operating Conditions of the Catalytic ODS Method of Condensate
- Abstract: The purpose of this research is to investigate the effect of catalyst and oxidant content, temperature and time of the catalytic oxidative desulfurization method of the condensate. Before assessing these parameters, the mesoporous 10%Mn15%Mo0.5%P/γ-Al2O3 catalyst was prepared by incipient wetness impregnation method. The prepared catalysts were determined by X-Ray Diffraction, N2-adsorption/desorption, Inductively Coupled Plasma Mass Spectrometry, Scanning Electron Microscopy and NH3-Temperature Programmed Desorption. The catalytic activity was analyzed with catalytic oxidative desulfurization setup with condensate as feed with 1500 ppm total sulfur. In order to achieve the desired conditions of the catalytic oxidative desulfurization method, different quantities of catalyst, oxidants, temperature and time of the catalytic oxidative desulfurization method were studied. The most favorable case of the catalytic oxidative desulfurization method was 1g 5%Mn10%Mo0.5%P/γ-Al2O3 catalyst, 1mL H2O2 as an oxidant, 30 ℃ and 120 min. At this optimum condition the total sulfur of condensate reached from 1500 to 123 ppm.
Enhanced Luminescence and Energy Transfer of Bi3+/Dy3+ Co-doped La2Zr2O7
Nanophosphors for pc-LED Applications
- Abstract: Lanthanum Zirconate (La2Zr2O7) doped with Bi3+ and co-doped with Dy3+ ions were synthesized by Polyol method and their luminescence properties are reported in this study. From XRD results, the pure cubic phase with the Fd3̅m space group (#227) was confirmed for the as-prepared samples. Absorption studies were performed, to know the absorption properties and estimated the optical energy band gap values of the as-prepared samples. The Morphological studies of the as-prepared samples exhibits irregular shaped agglomerates with particle size between 60 and 90 nm. PL emission spectra of Bi3+ doped La2Zr2O7 emits blue colour located at 460 nm (3P1→1S0 transition) when excited at 330 nm. The Bi3+ and Dy3+ co-doped sample exhibits PL emission peaks around 480 nm (4F9/2→6H15/2) and 575 nm (4F9/2→6H13/2) when excited at 307 nm. From PL studies the optimized composition is identified as La2Zr2O7: 0.5 at% Bi3+; 2 at% Dy3+ which emits strong tunable blue-yellow emissions. The co-doping of Dy3+ with Bi3+ in the host lattice enhances the emission intensities which makes this as a promising compound for pc-LED applications.
Molecular Structure, Linear, and Nonlinear Optical Properties of
Piperazine-1,4-Diium Bis 2,4,6-Trinitrophenolate: A Theoretical
Investigation
- Abstract: We theoretically investigated molecular structure, vibrational analysis, linear and nonlinear optical properties of the piperazine-1,4-diium bis 2,4,6-trinitrophenolate by employing density functional theory at several levels. To understand their linear and nonlinear optical behavior, dipole moment, polarizability, and first order hyperpolarizability β have been calculated and analysed in details. The hyper-Rayleigh scattering first hyperpolarizability, the electric field–induced second harmonic generation, and the depolarization ratios are the targeted quantities. The groups NO2, NH2, C=C, C-N, and phenolic 'O' atom were identified using theoretical vibrational analysis. The calculated of highest occupied molecular orbital, lowest unoccupied molecular orbital, and their energy gap are also presented. Global chemical reactivity descriptors and the three-dimensional molecular electrostatic potential were studied and discussed. Calculations highlight that 1°) predicted geometrical parameters show very good correlations with the corresponding experimental ones. 2°) A good correlation between the calculated and experimental vibration frequencies was also observed. 3°) A direct relationship between the energy gap and β has been obtained. 4°) The variation in β calculated confirmed the nonlinear optical activity of the studied piperazine. This work will help people understand the nonlinear optical properties of piperazine based molecules and provide guidance for the rational design of molecules with excellent optoelectronic properties.
In-Silico Molecular Docking, Validation, Drug-Likeness, and ADMET Studies
of Antiandrogens to Use in the Fight against SARS-CoV-2
- Abstract: The SARS-CoV-2 is the novel coronavirus that causes the pandemic COVID-19, which has originated in Wuhan, China, in December 2019. Early studies have generally shown that human Angiotensin-Converting Enzyme 2 (ACE2) and transmembrane protease serine 2 (TMPRSS2) are responsible for the viral entry of SARS-CoV-2 into target cells. TMPRSS2 as androgen-regulated is highly expressed in the prostate and other tissues including the lung. We investigated the interaction between the TMPRSS2 protein and selected antiandrogens, namely Bicalutamide, Enzalutamide, Apalutamide, Flutamide, Nilutamide, and Darolutamide using in-silico molecular docking. The results showed that Apalutamide (-8.8 Kcal/mol) and Bicalutamide (-8.6 Kcal/mol) had the highest docking score. The molecular docking process was validated by re-docking the peptide like-inhibitor-serine protease hepsin and superimposing them onto the reference complex. Last of all, the tested compounds have been evaluated for their pharmacokinetic and drug likeness properties and concluded that these compounds except Nilutamide (mutagenic) can be granted as potential inhibitors of SARS-CoV-2. This in-silico study result encourages its use as means for drug discovery of new COVID-19 treatment.
Structural, Morphological and Physiochemical Analysis of
SiC8H20O4/C2H5O/C7H16 Modified Mesoporous Silica Aerogels
- Abstract: Silica Aerogels are widely recognized and have grown a considerable interest among researchers due to their unique properties. Using Rice Husk Ash as the main precursor and Ambient Pressure Drying, the present study synthesized and compared 4 different mesoporous silica aerogel variants by independently modifying them with TEOS (SiC8H20O4), Ethanol (C2H5O) and n-Heptane (C7H16). The variants were characterized through BET, SEM, EDX and XRD respectively. As per results, the highest porosity %, surface area, pore volume, average pore size and lowest volume shrinkage of 85%, 312 m2/g, 0.76 cm3/g, 9.6 nm and 91.16% were observed in sample treated separately with TEOS, ethanol and n-heptane (SGTEH-Iso). However, the sample treated with simultaneous solvent exchange/n-heptane aging (SGTEH-Sim) followed next with 79.5%, 298 m2/g, 0.75 cm3/g, 9.2 nm and 91.86% respectively. Moreover, TEOS, ethanol and n-heptane were shown to enhance silica purity, strengthen gel network and suppress crack formation during ambient pressure drying. Finally, due to their high porosity, pore volume and average pore size, variants SGTEH-Iso and SGTEH-Sim can have potential application as adsorbents for heavy metal removal from wastewater.

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