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1.
ACS Omega ; 9(22): 23782-23792, 2024 Jun 04.
Article in English | MEDLINE | ID: mdl-38854584

ABSTRACT

In this study, we conducted first-principles calculations interfaced with Boltzmann transport theory to examine the carrier-dependent thermoelectric properties of CrS2-x Te x (x: 0, 1, 2) dichalcogenides monolayers. We conducted a systematic analysis of the structural, phonon band structures, elastic properties, electronic structures, and thermoelectric properties, of electron (e) and hole (h) doped CrS2-x Te x (x: 0, 1, 2) dichalcogenides monolayers. The studied 2D TMDCs exhibit structural stability, as indicated by the negative formation energy. Additionally, the phonon band structures indicate no negative frequencies along any wave vector, confirming the dynamic stability of the CrS2-x Te x monolayers. CrS2 and CrTe2 monolayers are semiconductors with direct bandgaps of 1.01 and 0.67 eV, respectively. A Janus CrSTe monolayer has a smaller bandgap of 0.21 eV. Temperatures range between 300 and 500 K, and concentrations of e(h) doped in the range of 1.0 × 1018-1.0 × 1020 cm-3 are used to compute the thermoelectric transport coefficients. The low lattice thermal conductivity is predicted for the studied compounds, among which Janus CrSTe and CrTe2 have the minimum value of κlat ≈ 1 W/mK @ 700 K. The figure-of-merit ZT projected value at the optimal e(h) doping concentration for the CrS2 monolayer is as high as 0.07 (0.09) at 500 K. Our findings demonstrate how to design improved thermoelectric materials suitable for various thermoelectric devices.

2.
Heliyon ; 10(10): e30927, 2024 May 30.
Article in English | MEDLINE | ID: mdl-38779003

ABSTRACT

The purpose of this study was to synthesize ecofriendly nano-composite in which agricultural waste (seeds of Tamarindus indica) was used to synthesize tamarind seed polysaccharides (TSP) and its composite with copper nanoparticles (Cu-NPs) for the purpose of green and clean environment as well as reduction of green-house gases. Confirmation of extracted TSP, synthesized nanocomposite was carried out using FTIR, SEM, PXRD and EDX techniques. In FTIR analysis TSP gives a strong broad peak at 3331 cm-1 due to -OH group and in case of composite its intensity is reduced which might be due to the interactions between -OH and Cu+2 ions. SEM analysis gives that TSP have irregular and rough surface while Cu-NPs exhibited spherical morphology and composite showed clustering of spherical shape to rough surface. EDX analysis quantitatively represented copper having atomic ratio 0.57 % which confirms the synthesis of composite. Furthermore, synthesized composite demonstrated excellent antibacterial activity against gram-positive (S.aureus) and gram-negative bacteria (E.coli) even greater than standard medicine (ciprofloxacin). From this study it was revealed that agriculture waste can be utilized to make environment green as well as synthesized composite from agricultural waste seed also displayed excellent antimicrobial activities which directs that they can be utilized in medical field. This study aims to assess the antimicrobial properties of the nanocomposite, aiming to contribute to the development of effective antimicrobial agents. Through these objectives, the research seeks to bridge the gap between green technology and antimicrobial efficacy, offering a promising avenue for both environmental conservation and healthcare advancements.

3.
Enzyme Microb Technol ; 162: 110133, 2023 Jan.
Article in English | MEDLINE | ID: mdl-36152593

ABSTRACT

Recent advancements in biorefinery processes necessitate search for cost effective and thermostable cellulases. This study was designed to characterize the cellulase obtained from a thermophilic bacterium, Neobacillus sedimentimangrovi UE25. A combined pretreatment of NaOH and methyltrioctylammonium chloride was given to sugarcane bagasse (SB) for lignin removal and the pretreated SB was utilized as a carbon source for the cellulase production. The thermostable cellulase thus obtained was characterized by adopting central composite design which has not been reported earlier for this purpose. Cellulase showed its maximum activity at pH 7 and temperature 60 â„ƒ and it remained active in the presence of many salts and detergents. Endoglucanase (EG) was found to be stable for 30 min at 80 â„ƒ. The purification of EG by using DEAE column yielded specific activity and purification fold of 365.866 IU mg-1 and 4.264, respectively. The purified EG had a molecular weight of ∼45 kDa. End product tolerance of EG was also evident, as an activity of 228.57 IU mL-1 was observed in the presence of 60 mM glucose which revealed that it does not lose its activity upon accumulation of end-product when the reaction is prolonged. The purified EG exhibited Vmax and Km of 294 U mL-1 min-1 and 36 µM, respectively, in the presence of 60 mM glucose. This novel thermostable cellulase can finds its applications in industrial sector.


Subject(s)
Bacillaceae , Cellulase , Cellulases , Saccharum , Cellulase/metabolism , Cellulose/chemistry , Saccharum/metabolism , Enzyme Stability , Temperature , Glucose , Hydrogen-Ion Concentration
4.
Sci Rep ; 12(1): 22251, 2022 12 23.
Article in English | MEDLINE | ID: mdl-36564523

ABSTRACT

Phosphoric acid is the core material for the fertilizer industry; however, it is incredibly corrosive to manufacturing plants' structures, mainly steel. Corrosion is one of the most severe problems encountered during phosphate fertilizer manufacturing. Recently, plant extracts have been commonly used as corrosion inhibitors because they are cheap and environmentally friendly. Steel corrosion in a 20% aqueous phosphoric acid solution in the absence and presence of fenugreek seed (Fen) or cape gooseberry leaf (CgL) extracts was investigated using the electrochemical impedance spectroscopy technique, potentiodynamic polarization measurement, scanning electron microscope, and quantum chemical calculations. Fourier Transform Infrared, FTIR, was used to identify the functional groups in Fen and CgL extracts. The inhibition efficiency for steel in 20% aqueous phosphoric acid was roughly equal to 80% for 0.4 g/L CgL and 1.2 g/L Fen extracts. A scanning electron microscope showed that the chemical constituents of extracts block the surface roughness of steel, decreasing the corrosion rate. The activation parameters indicated the effectiveness of the extracts at a higher temperature. Measurements of the potential of zero charges showed that the steel surface is positively charged in the phosphoric acid solution. Quantum chemical computations were also employed to examine the corrosion inhibition mechanisms of the natural extracts.


Subject(s)
Ribes , Steel , Steel/chemistry , Corrosion , Fertilizers , Plant Extracts/chemistry
5.
RSC Adv ; 12(44): 28608-28622, 2022 Oct 04.
Article in English | MEDLINE | ID: mdl-36320510

ABSTRACT

In this computational work, with the aim of boosting the ultimate efficiency of organic photovoltaic cells, seven small acceptors (IDST1-IDST7) were proposed by altering the terminal-acceptors of reference molecule IDSTR. The optoelectronic characteristics of the IDSTR and IDST1-IDST7 molecules were investigated using the MPW1PW91/6-31G(d,p) level of theory, and solvent-state computations were examined using time-dependent density functional theory (TD-DFT) simulation. Nearly all the investigated photovoltaic aspects of the newly proposed molecules were found to be better than those of the IDSTR molecule e.g. in comparison to IDSTR, IDST1-IDST7 exhibit a narrower bandgap (E gap), lower first excitation energy (E x), and a significant red-shift in the absorbance maxima (λ max). According to the findings, IDST3 has the lowest E x (1.61 eV), the greatest λ max (770 nm), and the shortest E gap (2.09 eV). IDST1-IDST7 molecules have higher electron mobility because their RE of electrons is less than that of IDSTR. Hole mobility of IDST2-IDST7 is higher than that of the reference owing to their lower RE for hole mobility than IDSTR. By coupling with the PTB7-Th donor, the open circuit voltage (V OC) of the investigated acceptor molecules (IDSTR and IDST1-IDST7) was calculated and investigation revealed that IDST4-IDST6 molecules showed higher V OC and fill factor (FF) values than IDSTR molecules. Accordingly, the modified molecules can be seriously evaluated for actual use in the fabrication of OSCs with enhanced photovoltaic and optoelectronic characteristics in light of the findings of this study.

6.
RSC Adv ; 12(51): 32949-32955, 2022 Nov 15.
Article in English | MEDLINE | ID: mdl-36425158

ABSTRACT

In the current research, the resist action of silver-doped polystyrene/polyethylene terephthalate (PET) solar thin film towards laser irradiation was observed. Moreover, silver-doped polystyrene nanoparticles were synthesized via a chemical technique while the PET film was purchased from the commercial market. Nd:YAG pulsed laser has been used to irradiate the samples at 2 minutes, 4 minutes, and 6 minutes respectively. The XRD (X-ray diffraction) pattern shows that silver-doped polystyrene peak at around angle θ = 26° tends to decrease after the bombardment of Nd:YAG pulsed laser. This indicates that the crystallinity of PET film decreased after laser irradiation. The Raman spectra have revealed the zwitter characteristics of silver-doped polystyrene are shifting of bands at 1380 cm-1 and 1560 cm-1 upon laser irradiation. For PET film, the Raman spectra showed that the exposed regions tend to change to cross-linking/chain-scissoring at 2 minutes and 4 minutes of irradiation. The surface roughness first increases and decreases upon irradiation. These results indicate that silver-doped polystyrene/polyethylene terephthalate (PET) thin film is appropriate for solar cell applications.

7.
Article in English | MEDLINE | ID: mdl-36231501

ABSTRACT

This article reports the synthesis of PbO doped MgZnO (PbO@MgZnO) by a co-precipitation method, followed by an ultrasonication process. PbO@MgZnO demonstrates a significant adsorption capability toward Magenta Dye (MD). The greatest adsorption capability was optimized by varying parameters such as pH, MD concentration, and adsorbent dose. The kinetics study illustrates that the adsorption of MD on PbO@MgZnO follows the pseudo-second-order. The isotherm study revealed that Langmuir is best fitted for the adsorption, but with little difference in the R2 value of Langmuir and Freundlich, the adsorption process cloud be single or multi-layer. The maximum adsorption capacity was found to be 333.33 mg/g. The negative ΔG refers to the spontaneity of MD adsorption on PbO@MgZnO. The steric parameters from statistical physics models also favor the multi-layer adsorption mechanism. As a function of solution temperature, the parameter n pattern has values of n = 0.395, 0.290, and 0.280 for 298, 308, and 318 K, respectively (i.e., all values were below 1). Therefore, horizontal molecule positioning and multiple locking mechanisms were implicated during interactions between MD and PbO@MgZnO active sites.


Subject(s)
Rosaniline Dyes , Water Pollutants, Chemical , Adsorption , Hydrogen-Ion Concentration , Kinetics , Physics , Thermodynamics , Water Pollutants, Chemical/analysis
8.
ACS Appl Mater Interfaces ; 14(41): 46581-46594, 2022 Oct 19.
Article in English | MEDLINE | ID: mdl-36194123

ABSTRACT

Finding the active center in a bimetallic zeolite imidazolate framework (ZIF) is highly crucial for the electrocatalytic oxygen evolution reaction (OER). In the present study, we constructed a bimetallic ZIF system with cobalt and manganese metal ions and subjected it to an electrospinning technique for feasible fiber formation. The obtained nanofibers delivered a lower overpotential value of 302 mV at a benchmarking current density of 10 mA cm-2 in an electrocatalytic OER study under alkaline conditions. The obtained Tafel slope and charge-transfer resistance values were 125 mV dec-1 and 4 Ω, respectively. The kinetics of the reaction is mainly attributed from the ratio of metals (Co and Mn) present in the catalyst. Jahn-Teller distortion reveals that the electrocatalytic active center on the Mn-incorporated ZIF-67 nanofibers (Mn-ZIF-67-NFs) was found to be Mn3+ along with the Mn2+ and Co2+ ions on the octahedral and tetrahedral sites, respectively, where Co2+ ions tend to suppress the distortion, which is well supported by density functional theory analysis, molecular orbital study, and magnetic studies.

9.
Molecules ; 27(20)2022 Oct 14.
Article in English | MEDLINE | ID: mdl-36296481

ABSTRACT

Plants of the genus Strobilanthes have notable use in folklore medicines as well as being used for pharmacological purposes. The present work explored the biological predispositions of Strobilanthes glutinosus and attempted to accomplish a comprehensive chemical profile through GC-MS of different fractions concerning polarity (chloroform and n-butanol) and LC-ESI-MS of methanolic extract by both positive and negative ionization modes. The biological characteristics such as antioxidant potential were assessed by applying six different methods. The potential for clinically relevant enzyme (α-amylase, α-glucosidase, and tyrosinase) inhibition was examined. The DPPH, ABTS, CUPRAC, and FRAP results revealed that the methanol fraction presented efficient results. The phosphomolybdenum assay revealed that the n-hexane fraction showed the most efficient results, while maximum metal chelation potential was observed for the chloroform fraction. The GC-MS profiling of n-butanol and chloroform fractions revealed the existence of several (110) important compounds presenting different classes (fatty acids, phenols, alkanes, monoterpenes, diterpenes, sesquiterpenoids, and sterols), while LC-ESI-MS tentatively identified the presence of 44 clinically important secondary metabolites. The n-hexane fraction exhibited the highest potential against α-amylase (497.98 mm ACAE/g extract) and α-glucosidase (605.85 mm ACAE/g extract). Significant inhibitory activity against tyrosinase enzyme was displayed by fraction. Six of the prevailing compounds from the GC-MS study (lupeol, beta-amyrin, stigmasterol, gamma sitosterol, 9,12-octadecadienoic acid, and n-hexadecanoic acid) were modelled against α-glucosidase and α-amylase enzymes along with a comparison of binding affinity to standard acarbose, while three compounds identified through LC-ESI-MS were docked to the mushroom tyrosinase enzyme and presented with significant biding affinities. Thus, it is assumed that S. glutinosus demonstrated effective antioxidant and enzyme inhibition prospects with effective bioactive molecules, potentially opening the door to a new application in the field of medicine.


Subject(s)
Plants, Medicinal , Plants, Medicinal/chemistry , Antioxidants/chemistry , Monophenol Monooxygenase , Sitosterols , Methanol/chemistry , alpha-Glucosidases , Gas Chromatography-Mass Spectrometry , Chloroform , Acarbose , 1-Butanol , Stigmasterol , Palmitic Acid , Linoleic Acid , Plant Extracts/pharmacology , Plant Extracts/chemistry , Enzyme Inhibitors/chemistry , Phytochemicals/pharmacology , Phytochemicals/chemistry , Phenols/analysis , alpha-Amylases , Monoterpenes , Alkanes
10.
Sci Rep ; 12(1): 17929, 2022 Oct 26.
Article in English | MEDLINE | ID: mdl-36289322

ABSTRACT

In this work, Ni and Ni-graphene, Ni-G, films were electrodeposited on copper substrate by potentiostatic deposition. To achieve superhydrophobicity, myristic acid, MA, was used to modify the surface of the electrodeposited coatings. The manufactured Ni film modified with myristic acid, Ni-MA, and the Ni-G film modified with myristic acid, Ni-G-MA, show excellent superhydrophobic, SHP, properties with a water contact angle of 159° and 162°, respectively. The surface morphology of the prepared SHP films was investigated using a Scanning Electron Microscope, and the results revealed micro-nano structures in both Ni-MA and Ni-G-MA films. The Fourier Transform Infrared Spectrophotometer data showed that the Ni-MA and Ni-G-MA films were successfully grafted on the copper metal. The Ni-G-MA film possessed higher chemical stability and mechanical abrasion resistance than Ni-MA. The Ni-MA and Ni-G-MA films exhibit long-term durability in the outdoor environment for more than four months. The potentiodynamic polarization and electrochemical impedance spectroscopy results demonstrated that the SHP films on the copper substrate exhibit remarkable corrosion resistance in 0.5 M NaCl.

11.
Molecules ; 27(17)2022 Sep 05.
Article in English | MEDLINE | ID: mdl-36080500

ABSTRACT

Novel cyano-benzylidene xanthene derivatives were synthesized using one-pot and condensation reactions. A diprotic Brønsted acid (i.e., oxalic acid) was used as an effective catalyst for the promotion of the synthesis process of the new starting xanthene-aldehyde compound. Different xanthene concentrations (ca. 0.1-2.0 mM) were applied as corrosion inhibitors to control the alkaline uniform corrosion of aluminum. Measurements were conducted in 1.0 M NaOH solution using Tafel extrapolation and linear polarization resistance (LPR) methods. The investigated xanthenes acted as mixed-type inhibitors that primarily affect the anodic process. Their inhibition efficiency values were enhanced with inhibitor concentration, and varied according to their chemical structures. At a concentration of 2.0 mM, the best-performing studied xanthene derivative recorded maximum inhibition efficiency values of 98.9% (calculated via the Tafel extrapolation method) and 98.4% (estimated via the LPR method). Scanning electron microscopy (SEM) was used to examine the morphology of the corroded and inhibited aluminum surfaces, revealing strong inhibitory action of each studied compound. High-resolution X-ray photoelectron spectroscopy (XPS) profiles validated the inhibitor compounds' adsorption on the Al surface. Density functional theory (DFT) and Monte Carlo simulations were applied to investigate the distinction of the anticorrosive behavior among the studied xanthenes toward the Al (111) surface. The non-planarity of xanthenes and the presence of the nitrile group were the key players in the adsorption process. A match between the experimental and theoretical findings was evidenced.


Subject(s)
Aluminum , Xanthenes , Acids/chemistry , Adsorption , Aluminum/chemistry , Corrosion , Xanthenes/chemistry
12.
Nanomaterials (Basel) ; 12(18)2022 Sep 19.
Article in English | MEDLINE | ID: mdl-36145037

ABSTRACT

The efficiency of photovoltaics (PVs) is related to cover material properties and light management in upper layers of the device. This article investigates new polyimide (PI) covers for PVs that enable light trapping through their induced surface texture. The latter is attained via a novel strategy that involves multi-directional rubbing followed by plasma exposure. Atomic force microscopy (AFM) is utilized to clarify the outcome of the proposed light-trapping approach. Since a deep clarification of either random or periodic surface morphology is responsible for the desired light capturing in solar cells, the elaborated texturing procedure generates a balance among both discussed aspects. Multidirectional surface abrasion with sand paper on pre-defined directions of the PI films reveals some relevant modifications regarding both surface morphology and the resulted degree of anisotropy. The illuminance experiments are performed to examine if the created surface texture is suitable for proper light propagation through the studied PI covers. The adhesion among the upper layers of the PV, namely the PI and transparent electrode, is evaluated. The correlation between the results of these analyses helps to identify not only adequate polymer shielding materials, but also to understand the chemical structure response to new design routes for light-trapping, which might significantly contribute to an enhanced conversion efficiency of the PV devices.

13.
ACS Omega ; 7(28): 24396-24414, 2022 Jul 19.
Article in English | MEDLINE | ID: mdl-35874249

ABSTRACT

Nanoscale nonlinear optical (NLO) materials have received huge attention of the scientists in current decades because of their enormous applications in optics, electronics, and telecommunication. Different studies have been conducted to tune the nonlinear optical response of the nanomaterials. However, the role of alkali metal (Li, Na, K) doping on triggering the nonlinear optical response of nanomaterials by converting their centrosymmetric configuration into noncentrosymmetric configuration is rarely studied. Therefore, to find a novel of way of making NLO materials, we have employed density functional theory (DFT) calculations, which helped us to explore the effect of alkali metal (Li, Na, K) doping on the nonlinear optical response of tetragonal graphene quantum dots (TGQDs). Ten new complexes of alkali metal doped TGQDs are designed theoretically. The binding energy calculations revealed the stability of alkali metal doped TGQDs. The NLO responses of newly designed complexes are evaluated by their polarizability, first hyperpolarizability (ßo), and frequency dependent hyperpolarizabilities. The Li@r8a exhibited the highest first hyperpolarizability (ßo) value of 5.19 × 105 au. All these complexes exhibited complete transparency in the UV region. The exceptionally high values of ßo of M@TGQDs are accredited to the generation of diffuse excess electrons, as indicated by NBO analysis and PDOS. NCI analysis is accomplished to examine the nature of bonding interactions among alkali metal atoms and TGQDs. Our results suggest alkali metal doped TGQD complexes as potential candidates for nanoscale NLO materials with sufficient stability and enhanced NLO response. This study will open new doors for making giant NLO response materials for modern hi-tech applications.

14.
ACS Omega ; 7(21): 18027-18040, 2022 May 31.
Article in English | MEDLINE | ID: mdl-35664583

ABSTRACT

Organic compounds having significant nonlinear optical (NLO) applications are being employed in the optoelectronics field. In the current work, a series of non-fullerene acceptor (NFA) based compounds are designed by modifying the acceptors with different substituents using DTS(FBTTh 2 ) 2 R1 as a reference compound. To study the NLO responses to the tuning of various acceptors, DFT and TD-DFT based parameters were calculated at the M06 level along with the 6-31G(d,p) basis set. The designed compounds (MSTD2-MSTD7) showed smaller values of the energy gap in comparison to the reference compound. The energy gaps of the title compounds were linked to global reactivity insights; MSTD7 provided a lower band gap, with smaller and larger quantities for hardness and softness characteristics, respectively. Further, UV-vis analyses were performed for all of the designed compounds, displaying wavelengths red-shifted from that of DTS(FBTTh 2 ) 2 R1 . The intraelectron transfer (ICT) process and stability of the title compounds were explored via frontier molecular orbital (FMO) and natural bond orbital (NBO) studies, respectively. Out of all the designed compounds, the highest value of linear polarizability ⟨α⟩ of 3.485 × 10-22 esu, first hyperpolarizability (ßtotal) of 13.44 × 10-27 esu and second-order hyperpolarizability ⟨γ⟩ of 3.66 × 10-31 esu were exhibited by MSTD7. In short, all of the designed compounds exhibited promising NLO properties because of their low charge transport resistance. These NLO properties may be useful for experimental researchers to uncover NLO materials for modern applications.

15.
R Soc Open Sci ; 9(6): 211411, 2022 Jun.
Article in English | MEDLINE | ID: mdl-35706656

ABSTRACT

The miscibility between hydrophobic and hydrophilic biopolymers has been of significant challenge. This study used a novel simplified chitin modification method to produce phthalic chitin using phthalic anhydride in a substitution reaction. The FT-IR functional group analysis was used to confirm the substitution reaction. The modified chitin was used as compatibilizer in polylactic acid (PLA)/starch biocomposite to enhance its properties. The biocomposite was prepared using melt extrusion and compression moulding technique. The biocomposite's morphological, thermomechanical and water absorption properties were characterized using scanning electron microscope, tensile test, dynamic mechanical analysis, thermogravimetry analysis, differential scanning calorimetry, thickness swelling and water absorption test. The FT-IR study shows a successful substitution reaction of the amine hydrogen ion present in the chitin as opposed to substituting the hydrogen ion in the hydroxide group. The tensile and impact properties of biocomposite incorporated with modified chitin showed better results compared with other samples. The SEM images showed uniform miscibility of the modified biocomposite. The dynamic mechanical analysis showed improved modulus value with the incorporation of modified chitin. The thermal properties showed improved thermal stability of the modified biocomposite. Furthermore, the percentage of water absorbed by biocomposite with modified chitin is reduced compared with the PLA/starch biocomposite. The produced biodegradable ternary blend can be used as a substitute for plastics in industrial applications.

16.
Sci Rep ; 12(1): 10530, 2022 06 22.
Article in English | MEDLINE | ID: mdl-35732683

ABSTRACT

Superhydrophobic coatings were successfully fabricated on steel substrates using potentiostatic electrodeposition of Ni and Ni-graphene, Ni-G, coatings followed by immersion in an ethanolic solution of stearic acid, SA. Rice straw, an environmentally friendly biomass resource, was used to synthesize high-quality graphene. The Raman spectra proved the high quality of the produced graphene. The Fourier transform infrared spectroscopy, FTIR, results showed that the Ni coating grafted with stearic acid, Ni-SA, and the Ni-G composite grafted with stearic acid, Ni-G-SA, were successfully deposited on the steel substrate. The scanning electron microscope, SEM, results showed that the prepared superhydrophobic coatings exhibit micro-nano structures. The wettability results revealed that the values of contact angles, CAs, for Ni-SA and Ni-G-SA coatings are 155.7° and 161.4°, while the values of sliding angles, SAs, for both coatings are 4.0° and 1.0°, respectively. The corrosion resistance, chemical stability, and mechanical abrasion resistance of the Ni-G-SA coating were found to be greater than those of the Ni-SA coating.


Subject(s)
Graphite , Steel , Corrosion , Electroplating , Steel/chemistry , Wettability
17.
RSC Adv ; 12(25): 16029-16045, 2022 May 23.
Article in English | MEDLINE | ID: mdl-35733683

ABSTRACT

Strategies for designing remarkable nonlinear optical materials using excess electron compounds are well recognized in literature to enhance the applications of these compounds in nonlinear optics. In this study, density functional theory simulations are performed to study alkali and alkaline earth metal-doped benzocryptand using the B3LYP/6-31G+(d, p) level of theory. Vertical ionization energies (VIEs), reactivity parameters, interaction energies, and binding energies exposed the thermodynamic stability of these complexes. FMO analysis revealed that HOMO is located on alkali metals having polarized electrons, which are easy to excite. The doping strategy enhanced the charge transfer with low bandgap energy in the range of 0.68-2.23 eV, which is lower than that of the surface BC (5.50 eV). Also, the lower transition energies and higher oscillator strength indicate that these complexes exhibit excellent electronic and optical properties. Non-covalent interaction analysis suggested the presence of van der Waals interactions between dopants and surface. IR analysis provided information about the frequencies of stretching vibrations present in the complexes due to different bonds. UV-vis analysis revealed that all the newly designed excess electron complexes are transparent in the UV region and possessed maximum absorption in the visible and NIR region, ranging from 753.6 to 2150 nm, which is higher than the surface (244 nm). Thus, these complexes have a potential for high-performance NLO materials in the applications of optics. Natural bond orbital analysis (NBO), transition density matrix (TDM), electron density difference map (EDDM), and density of state (DOS) analyses were also performed to study the charge transfer properties. Moreover, these complexes possessed remarkable optoelectronic properties due to a significant increase in the isotropic linear polarizability (α iso) in the range of 629.59-1423.23 au. Further, these systems demonstrated an extraordinary large total first hyperpolarizability (ß tl) in the range of 3695.55-910 706.43 au. The rationalization of hyperpolarizability by the two-level model reflected a noteworthy increase in ß tl because of low transition energies (ΔE) and high transition dipole moment (Δµ). Thus, our results showed that alkali and alkaline earth metal-doped BC might be a competitor for efficient nonlinear optical properties with practical applications in the area of optoelectronics.

18.
Dalton Trans ; 51(21): 8279-8289, 2022 May 31.
Article in English | MEDLINE | ID: mdl-35579562

ABSTRACT

In this work, a photoelectrochemical (PEC) aptasensor for detecting kanamycin (KAN) was designed based on an aptamer modified Bi/BiOBr/titania nanorod array (TiO2 NRA). Bi/BiOBr was loaded onto the TiO2 NRA via a one-pot solvothermal method using glucose as a reductant. The p-n heterojunction structure constructed from chrysanthemums like BiOBr and the TiO2 NRA improves the electron transfer rate. Combined with metal Bi with the surface plasmon resonance (SPR) effect, it further increases the absorption range of visible light and enhances the light response performance of the PEC aptasensor. The KAN aptamer is fixed to the Bi/BiOBr/TiO2 NRA photoelectric material through the CN structure. Once the aptamer precisely captures KAN molecules, photocurrent changes are generated to realize the detection of KAN. The designed PEC aptasensor shows good detection performance in the linear response range of 1 pM-200 nM, and the detection limit is 0.7 pM (S/N = 3). The aptasensor was applied to the determination of KAN in milk with satisfactory results.


Subject(s)
Aptamers, Nucleotide , Biosensing Techniques , Nanotubes , Aptamers, Nucleotide/chemistry , Bismuth , Electrochemical Techniques/methods , Kanamycin , Limit of Detection , Nanotubes/chemistry , Titanium
19.
Polymers (Basel) ; 14(7)2022 Apr 01.
Article in English | MEDLINE | ID: mdl-35406312

ABSTRACT

The strawberry has a very short postharvest life due to its fast softening and decomposition. The goal of this research is to see how well a starch-silver nanoparticle (St-AgNPs) coating affects the physical, chemical, and microbiological qualities of strawberries during postharvest life. Additionally, the effect of washing with running water on silver concentration in coated strawberry fruit was studied by an inductively coupled plasma-optical emission spectrometer (ICP-OES). Furthermore, the shelf-life period was calculated in relation to the temperature of storage. Fourier transform infrared-attenuated total reflectance (FTIR-ATR), UV-Visible, and Transmission Electron Microscopic (TEM) were used to investigate the structure of starch-silver materials, the size and shape of AgNPs, respectively. The AgNPs were spherical, with an average size range of 12.7 nm. The coated samples had the lowest weight loss, decay, and microbial counts as compared to the uncoated sample. They had higher total acidity and anthocyanin contents as well. The washing process led to the almost complete removal of silver particles by rates ranging from 98.86 to 99.10%. Finally, the coating maintained strawberry qualities and lengthened their shelf-life from 2 to 6 days at room storage and from 8 to 16 days in cold storage.

20.
Int J Biol Macromol ; 207: 402-413, 2022 May 15.
Article in English | MEDLINE | ID: mdl-35278509

ABSTRACT

The present work-study the improvement of the loading and release efficiency of sofosbuvir drug (SOF) for anti-hepatitis C virus (HCV) by the combination process with ß-cyclodextrin (ßCD) basket to form a novel self-assembly ßCD-SOF which load on the chitosan nanoparticle (Cs NPs) to form a novel hybrid composite (Cs@ßCD-SOF). The characterization process performs for confirming the formation of hybrid composite with various methods. The loading efficiency of SOF is performed by UV-Vis spectroscopy, which is reported at 94.54% for Cs@ßCD-SOF, while in the reverse case the efficiency is ßCD-SOF@Cs 65.2%. The binding constant (Kb) was reported at 1.33 ± 0.02, and 0.1069 ± 0.03 min-1for Cs@ßCD-SOF and ßCD-SOF@Cs, respectively. The release process of SOF is reported by UV-Vis spectra at 271 nm with 30 min intervals, at pH 7.4 the release efficiency is 67% after 6 h, and 78% after 21 h, while it gave 61% release efficiency at pH 6.8 after time 6 h, and 63% after 21 h. The cytotoxicity assay of the SOF capsulated hybrid materials (ßCD-SOF and Cs@ßCD-SOF) has been detected with three different types of cell lines like mouse normal liver cells (BNL), hepatocellular carcinoma (HepG2), and breast adenocarcinoma (MCF-7). SRB method for the quick screening is used for the cytotoxicity assay of the SOF capsulated materials, where the examined composites appear a safety status and high viability against the examined cell line. The FRAP method is used to detect the antioxidant activities of SOF capsulated materials. The recommendation for using a safe alternative SOF drug based on Cs NPs and ßCD which give on loading and release efficiency compared to SOF drugs, but the clinical trials are an important step.


Subject(s)
Chitosan , Hepatitis C , Nanoparticles , beta-Cyclodextrins , Animals , Antiviral Agents/pharmacology , Chitosan/chemistry , Drug Therapy, Combination , Genotype , Hepacivirus , Hepatitis C/drug therapy , Mice , Nanoparticles/chemistry , Pharmaceutical Preparations , Sofosbuvir/pharmacology , Treatment Outcome , beta-Cyclodextrins/chemistry
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