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Physical Chemistry Research - Volume:11 Issue: 1, Winter 2023

Physical Chemistry Research
Volume:11 Issue: 1, Winter 2023

  • تاریخ انتشار: 1401/03/28
  • تعداد عناوین: 15
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  • Faheem Akhter *, Suhail Soomro, Abdul Jamali, Vassilis Inglezakis Pages 1-8

    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.

    Keywords: Silica Aerogel, Sol-gel method, Rice Husk Ash, Ambient pressure drying, Mesoporous
  • Asmae Saih *, Imane Ettaki, Han&Acirc, Baba, Meryem Bouqdayr, Hassan Ghazal, Salsabil Hamdi, Samya Moussamih, Houda Bennani, Rachid Saile, Anass Kettani, Lahcen Wakrim Pages 9-21

    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.

    Keywords: TMPRSS2, Antiandrogens, Molecular docking, SARS-CoV-2, ADMET
  • V Naveen Basina, Nirmal Yerramalla, Esub Basha Shaik, Venkatarao K, Ramachandra Rao K, Sandhya Cole * Pages 23-31

    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.

    Keywords: Emissions Spectra, Excitation, Photoluminescence, Energy-transfer, pc-LED
  • Yahia Cherif Fatima, Djebar Hadji *, Benhalima Nadia Pages 33-48

    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.

    Keywords: Piperazine, Molecular structure, Hydrogen bond, Hyperpolarizability
  • Sara Beshkoofeh * Pages 49-61

    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.

    Keywords: Catalytic oxidative desulfurization method, MnMoP, γ-Al2O3 catalyst, Oxidative desulfurization of condensate
  • Nasrin Sohrabi *, Mansoure Hemmasi, Nahid Rasouli Pages 63-78

    To optimize the Allura Red adsorption parameters on nanodiopside/ZnFe-LDH composite, response surface methodology was employed.To ensure a high performance over the experimental ranges employed, and to compare the conjunct effects of the initial concentration of Allura Red, pH, adsorbent dosage, temperature and contact time on the adsorption process such optimization was convinced . A total of 32 adsorption experimental runs were carried out employing the detailed conditions designed by response surface methodology based on the Box–Behnken design in order to optimize the status employed in the batch process. By analysis of variance (ANOVA) it is indicated that a second-order polynomial regression equation was the most appropriate polynomial for fitting the experimental data. The experimental verification tests presented a complement between the predicted and experimental responses (R2). The optimal point obtained was located in the valid region and the optimum adsorption parameters were approximated as an initial Allura Red concentration of 19.80 mg/L, a pH value of 4.09, and adsorbent dosage of 0.04 g, a temperature of 32.61°C and contact time of 23.93 min.

    Keywords: Response Surface, Adsorption, Allura Red, Nanodiopside, Layered double hydroxide
  • Kavitha Viswanathan * Pages 79-89

    A recirculating fixed bed reactor was adopted to study the mineralization efficiency of phenol and trisubstituted phenols like 2,4,6- trichlorophenol (TCP), 2,4,6-trinitrophenol (TNP) and 2,4,6-trimethylphenol (TMP) using granular ferric hydroxide (GFH) as a heterogeneous catalyst in the presence of solar light. The effect of operating parameters for the fixed bed reactor namely column bed height and recirculating flow rate were optimized for 2.12 mM of phenol as a model compound at pH 3.0 and 18.3 mM of hydrogen peroxide. Maximum mineralization efficiency of around 96% was attained within 2h of the reaction time at the optimum condition of 5cm bed height and at a recirculating rate of 210 mL/h. The mineralization rate of the trisubstitued phenols follows the following order of TNP > Phenol > TMP > TCP. Higher mineralization efficiency was observed due to the synergetic effect of both photocatalysis and photo-Fenton reaction. The electron withdrawing group in TNP facilitates the higher mineralization efficiency and its rate constant is increased by a factor of 2 compared to electron donating group in TMP .The electronegativity of chlorine together with the scavenging effects of chloride ions decreases the efficiency of TCP by a factor of 2.7 as compared to TNP.

    Keywords: Granular Ferric Hydroxide (GFH), Recirculating flow reactor, Photo-Fenton Process, Photocatalysis, Hammett constants
  • Bensalah Wassila, Tennouga Lahcene, Bouras Brahim *, Medjahed Kouider Pages 91-101

    In this work, we synthesized Poly(4-vinylpyridine) (P4VP) by radical polymerization. A pair of copolymers containing the poly(4-vinylpyridine) were quaternized using octyl bromide to get P4VP-C8Br with degrees of quaternization of 48.8% and 72%. The P4VP and these two copolymers were characterized by 1H NMR, IR and ATG. Moreover, we studied the impact of the extent of quaternization and the concentration on the interaction of the P4VP-C8Br 48.8% and P4VP-C8Br 72% copolymers with proton H+ at 25 °C, within the neutralization range (0-1). In addition potentiometry technique was performed to evaluate this interaction for different concentrations and a phase diagrams of solubility was established in the concentration interval of (0.6×10-4 g/L - 3×10-4 g/L) for the two copolymers.The pKa variation versus copolymer concentration and it quaternization rate was examined. In the neutralization degree range (0 < α < 1), we noticed that the copolymer shows the modification in the structure and conformation caused by the presence of hydrophobic- hydrophilic and hydrophobic-hydrophobic interactions.

    Keywords: Poly(4-vinylpyridine), Poly(N-octyl-4-vinylpyridiniumbromide), Quaternization rate, Critical neutralization degree, Conformation
  • Study of Phase Equilibria for the n-Butane + Methanol System from 323.22 K to 423.09 K
    Prithwi Nayak, Binay Akhouri * Pages 103-116

    The experimental values of vapor-liquid equilibrium data at temperatures ranging from 323.22K to 423.09K and pressures up to 4.37 MPa are reported elsewhere [Courtial et al., Fluid Phase Equilibria., 2009, 277, 152-161] and were correlated with the binary VLE data regressed using two different thermodynamic models, namely, the UNIFAC and Wilson activity models. The work is also concerned with comparing the closeness of calculated binary VLE data from these models with the theoretical data from PR, SAFT-VR, and PC-SAFT equations of state, calculated in the work of Courtial et al. This research also reports the existence of an azeotrope in the range of temperatures, pressures, and components for the n-butane + methanol system. The Wilson model was found to be sufficient in the investigation of excess Gibbs energy for the n-butane + methanol system for temperatures ranging from 323.22K to 423.09K. The relative deviations (RD) and absolute average deviations (AAD) for vapor compositions and pressures have been calculated by the UNIFAC and Wilson models for the binary system of -butane (1) + methanol (2) for the considered temperature and pressure ranges. The relative volatility of the experimental data has also been analysed.

    Keywords: VLE, Thermodynamic Models, n-Butane, Methanol, Excess Gibbs Energy
  • Sara Samiee, Fatemeh Moosavi, Elaheh Goharshadi * Pages 117-127

    Molecular dynamics simulation was used to investigate the adsorption of a typical azo dye on a graphene nanosheet (GNS). The influence of temperature on the adsorption process was studied in the temperature range of 288.15 to 338.15 K. The structural, transport, and thermodynamic properties of dye and GNS were investigated during adsorption. The results showed that the potential of mean force becomes more negative by reaching dye molecule to GNS surface which reflects the spontaneous adsorption of dye molecule on GNS. The structural studies showed that π-π stacking between benzene rings of dye and GNS surface plays a key role for an efficient adsorption. The results showed that after adding GNS to the dye solution the diffusion coefficient of dye decreased from 2.718×10-8 m2 s-1 to 1.755×10-8 m2 s-1 owning to adsorption. Both radial distribution function and density profile analysis showed that the interaction between water and dye weakens due in the presence of GNS. The isochoric heat capacity was calculated as 24.85 J mol-1 K-1. By increasing the temperature from 288.15 to 338.15 K, the adsorption energy decreased from -2.5070 to -1.7302 kJ mol-1. The negative and low adsorption energies indicate that the dye was physically adsorbed on GNS.

    Keywords: graphene, Azo dye, Adsorption, Molecular Dynamics Simulation, Thermodynamic properties
  • Venkateswara Rao Adapala, Narendra Kolla *, Srinivasa Tadikonda, P Bharat, D Ramachandran Pages 129-137

    Densities and speeds of sound of binary mixtures formed by Diethyl carbonate (DEC) with isomeric methyl phenols (2/ 3/ 4) were measured over the entire mole fraction range at 303.15 to 318.15 K at atmospheric pressure. Employing these, several excess properties viz., excess molar volume,V_m^E, excess speed of sound, uE, excess isentropic compressibility, κ_s^E, excess molar isentropic compressibility, K_(s,m)^E, and excess isobaric thermal expansion,α_p^E, of the binary systems were calculated. To better understand the solute and solvent interactions, excess partial molar volumes, and , and excess partial molar volumes, and of the components at infinite dilution also measured. The excess parameters were subjected to fitting using the Redlich-Kister polynomial equation. The findings were analysed to investigate the prevalent molecular interactions and their consequence on the structural aspects.

    Keywords: DEC, Methyl phenol, Isentropic compressibility, Excess functions, Partial molar properties
  • Saade Abdalkareem Jasim, Mustafa Kadhim, Baydaa Abed Hussein, Samar Emad Izzat, Zainab Mohsen Najm, Cui Chem * Pages 139-147

    In this work, hematite (α-Fe2O3) nanoparticles was prepared using wet chemical approach accompanied by thermal decomposition and was characterized using Fourier transform infrared (FT-IR) spectroscopy, powder X-ray diffraction (XRD), vibrating sample magnetometer (VSM) and transmission electron microscope (TEM). The FT-IR and XRD results confirm that the successfully preparation of pure hematite α-Fe2O3. The VSM predicts the ferromagnetic behavior for as-prepared α-Fe2O3. The TEM image show that the particles are separated, not agglomerated with quasi-spherical shape. Also, the particles are less than 100 nm. In addition, photo-degradation of rhodamine B (RhB) and methylene blue (MB) dyes was studied using α-Fe2O3 nanoparticles under visible light.

    Keywords: Hematite nanoparticles, Chemical approach, Thermal decomposition, Photocatalytic activity, RhB, MB dyes
  • Priyanka Matin, Mohammed Matin *, Md. Rezaur Rahman, Ajoy Kumer Pages 149-157

    Extensive research in the past decades indicated that the sugar ester (SE) type biomolecules bring long-chain fatty acids with sugar moieties into the plant cells, and play various important roles in food, surfactants, innovative green materials, and biological properties. Thus, methyl α-D-glucopyranoside (4) upon dimolar isopentanoylation furnished the methyl 2,6-di-O-isopentanoyl-α-D-glucopyranoside (5) indicating selectivity at C-2 and C-6 positions. Compound 5 was further acylated and obtained 3,4-di-O-acyl esters 5-8 in good yields. In vitro antifungal activities of these compounds exhibited moderate to good zone of inhibition. To rationalize these results molecular docking studies of 4-8 are performed against lanosterol 14-α-demethylase (CYP 51). Attachment of acyl ester chain(s) in the glucopyranoside ring added more lipophilicity and affected their fungal inhibition via binding with lanosterol 14-α-demethylase enzyme. Especially, isopentanoyl group(s) with lauroyl group(s) as in 8 showed better binding affinity than that of fluconazole indicating the better efficiency of SEs.

    Keywords: Antimicrobial, Glucose esters, HMBC, Selective acylation, Lanosterol 14-α-demethylase
  • Hamzah H. Kzar *, Omar Dheyauldeen Salahdin, Luis Andres Barboza Arenas, Rosario Mireya Romero Parra, Surendar Aravindhan, Faraj Mohammed, Mohammad Javed Ansari, Moaed E. Al-Gazally, Khusniddin Fakhriddinovich Uktamov, Thulfeqar Ahmed Hamza, Ahmed Kareem Obaid Aldulaim, Mohammed Kadhem Abid Pages 159-169

    In this research, Solamen Vaillanti mollusk (SVM) skin biosorbent was synthesized and used as a low-cost and environmentally friendly adsorbent to eliminate cobalt (Co2+) heavy metal ion from aqueous solution. The surface morphology and specific surface area of SVM were analyzed by SEM and BET analyses. Also, impact of various effective factors like pH, temperature, contact time, biosorbent dose and cobalt ion concentration was studied on the uptake process. According to our study, the highest biosorption efficiency of Co2+ (97.31%) was attained at pH 5, a mixing speed of 200 rpm, Co2+ ion concentration of 5 mg/L and biosorbent dosage of 2 g/L after 50 min. Also, the maximum biosorption capacity of SVM biosorbent was 16.23 mg/g, which achieved at pH 5 and temperature of 25 oC. Moreover, kinetic and equilibrium investigations demonstrated that the quasi-second order kinetic model and the Langmuir isotherm model has better compatibility with the experimental data.

    Keywords: Aqueous solution, Biosorption, Cobalt heavy metal, Mollusk skin biosorbent
  • Marketa Jarosova, Slawin Ali Abed, Pavel Machek, Reena Solanki, Forat H Alsultany, Aliakbar Dehno Khalaji *, Shaymaa Abed Hussein Pages 171-180

    In this paper, the spherical CuO/Cu2O nanocomposites were synthesized using co-precipitation accompanied by annealing at 500 and 600 ºC. The as-synthesized CuO/Cu2O nanocomposites were characterized by Fourier transform infrared (FT-IR) spectroscopy, X-ray diffraction (XRD) and transmission electron microscope (TEM). The XRD and FT-IR results predicts the successfully synthesized of CuO/Cu2O nanocomposite. Spherical shapes of samples confirmed by TEM images with narrow particle size distribution. The average size of nanocomposites synthesized at 600 °C (39 nm) is smaller than the nanocomposites synthesized at 500 °C (46 nm). In addition, the samples were chemically activated using H2O2 and used as new adsorbents to remove of Pb(II) ion from aqueous solution. The effect of solution pH, sorbent dose, initial Pb(II) concentration and the contact time were studied and showed that the highest efficiency (85% for nanocomposites synthesized at 500°C and 92% for nanocomposites synthesized at 600 °C) is obtained at pH 6, 90 min contact time, 30 ppm Pb(II) solution and 0.02 g of sorbent. The Pb(II) adsorption equilibrium data are best fitted to the Langmuir model.

    Keywords: CuO, Cu2O nanocomposites, Co-precipitation, Adsorbent, Pb(II) Removal, Langmuir