Immobilization of cellulase enzymes on nano and micro-materials for breakdown of cellulose for biofuel production-a narrative review.

Cellulose is a very abundant polymer that is found in nature. Cellulose has been used as a raw material for production of biofuels for many years. However, there are multiple processing steps that are required so that cellulose can be used as a raw material for biofuel production. One of the most important steps is the breakdown of cellulose into intermediate sugars which can then be a viable substrate for biofuel production. Cellulases are enzymes which play a role in the catalysis of the breakdown of cellulose into glucose. Nanomaterials and micromaterials have been gaining a lot of attention over the past few years for its potential in immobilizing enzymes for industrial procedures. Immobilization of enzymes on these nanomaterials has been observed to be of great value due to the improvement in thermal stability, pH stability, regenerative capacity, increase in activity and the reusability of enzymes. Similarly, there have been multiple reports of cellulase enzymes being immobilized on various nanoparticles. The immobilization of these cellulase enzymes have resulted in very efficient processing and provide a great and economic solution for the processing of cellulose for biofuel production. Hence in this paper, we review and discuss the various advantages and disadvantages of enzymes on various available nanomaterials.

Is the H2 economy realizable in the foreseeable future? Part III: H2 usage technologies, applications, and challenges and opportunities.

Energy enthusiasts in developed countries explore sustainable and efficient pathways for accomplishing zero carbon footprint through the H2 economy. The major objective of the H2 economy review series is to bring out the status, major issues, and opportunities associated with the key components such as H2 production, storage, transportation, distribution, and applications in various energy sectors. Specifically, Part I discussed H2 production methods including the futuristic ones such as photoelectrochemical for small, medium, and large-scale applications, while Part II dealt with the challenges and developments in H2 storage, transportation, and distribution with national and international initiatives. Part III of the H2 economy review discusses the developments and challenges in the areas of H2 application in chemical/metallurgical industries, combustion, and fuel cells. Currently, the majority of H2 is being utilized by a few chemical industries with >60% in the oil refineries sector, by producing grey H2 by steam methane reforming on a large scale. In addition, the review also presents the challenges in various technologies for establishing greener and sustainable H2 society.

Antimonene nanosheets with enhanced electrochemical performance for energy storage applications.

Antimonene is an exfoliated 2D nanomaterial obtained from bulk antimony. It is a novel class of 2D material for energy storage applications. In the present work, antimonene was synthesized using a high-energy ball milling-sonochemical method. The structural, morphological, thermal, and electrochemical properties of antimonene were comparatively analyzed against bulk antimony. X-ray diffractometry (XRD) analysis confirms the crystal structure and 2D structure of antimonene, as a peak shift was observed. The Raman spectra show the peak shift for the Eg and A1g modes of vibration of antimony, which confirms the formation of antimonene. Scanning electron microscopy (SEM) and high-resolution transmission electron microscopy (HRTEM) images depict the exfoliation of antimonene from bulk antimony. Thermal analysis unveiled the thermal stability of antimonene up to 400 °C with only 3% weight loss. X-ray photoelectron spectroscopy (XPS) analysis reveals the formation of antimonene, which is free from contamination. The electrochemical properties of antimony and antimonene were investigated using cyclic voltammetry (CV) and chronopotentiometric (CP) analysis, using 2 M KOH as an electrolyte. Antimonene exhibited a relatively high specific capacitance of 597 F g-1 compared to ball-milled antimony (101 F g-1) at a scan rate of 10 mV s-1. Moreover, electrochemical impedance spectroscopy (EIS) analysis revealed that antimonene has a relatively low equivalence series resistance (RESR) and low charge transfer resistance (RCT) compared to bulk antimony, which favors high electrochemical performance. The cyclic stability of antimonene was studied for 3000 cycles, and the results show high cyclic stability. The electrochemical results demonstrated that antimonene is a promising material for energy storage applications.

Biosynthesized silver nanoparticles using Bacillus amyloliquefaciens; Application for cytotoxicity effect on A549 cell line and photocatalytic degradation of p-nitrophenol.

The present study reports the biosynthesis of silver nanoparticles (AgNPs) using Bacillus amyloliquefaciens MSR5. The cellfree supernatant of B. amyloliquefaciens acted as a stabilizing agent for the synthesis of AgNPs. The synthesized AgNPs were characterized using UV-vis spectrophotometer, PXRD, FTIR, SEM-EDX, DLS, and TEM. TEM image showed the spherical shape of the biosynthesized AgNPs and it was found to be 20-40 nm in range. In this study, the AgNPs were prepared by ultrasonic irradiation. The stability of the AgNPs was found to be -33.4 mV using zeta potential. The catalytic 4-nitrophenol (4-NP) degradation by AgNPs was examined under solar irradiation and furthermore, the effects of several degradation parameters were studied. The biosynthesized AgNPs exhibited a strong chemocatalytic action with a comprehensive degradation (98%) of 4-NP to 4-aminophenol (4-AP) using NaBH4 within 15 min. In addition, MTT assay was performed to evaluate the cytotoxicity of the biosynthesized AgNPs (10 - 200 µg). The results have shown that the AgNPs exhibited significant activity on A549 cells, which was dosedependent. The study elucidates the AgNPs synthesized using cellfree culture supernatant can be used for the elimination of hazardous pollutants from wastewater.

Quantum chemical studies and spectroscopic investigations on 22-amino-3-methyl-5-nitropyridine by density functional theory.

Quantum chemical calculations on energy and molecular structure of 2-amino-3-methyl-5-nitropyridine (2A3M5NP) have been attempted by implementing DFT/B3LYP method using 6-311G (d,p), 6-311G++ (d,p) and cc-pVTZ basis sets. The optimized geometry and the vibrational analysis for energetically most stable configuration, are carried out theoretically by using B3LYP/cc-pVTZ basis set. The computed vibrational frequencies were scaled by using scaling factors and compared with the experimental Fourier Transform Infra-Red (FTIR) solid phase spectrum in the region 4000-400 cm-1 and FT-Raman spectrum in the region 4000-100 cm-1. The complete vibrational assignments, analysis and correlation of fundamental modes of the compound have been carried out using the potential energy distribution (PED). The intramolecular charge transfer, hyperconjugative interaction of the compound is investigated from natural bonding orbital (NBO) analysis. The UV-Visible spectrum of 2A3M5NP was obtained with ethanol as a solvent. The electronic properties such as HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) energies are determined by B3LYP/cc-pVTZ basis set. The electronic absorption spectrum of the compound was studied from UV-Visible analysis by using time-dependent density functional theory (TD-DFT). The electron density distribution and chemical reactive sites of 2A3M5NP were analyzed from molecular electrostatic potential (MEP) analysis and frontier molecular orbital (FMO) analysis.

Synthesis and 3D Interconnected Nanostructured h-BN-Based Biocomposites by Low-Temperature Plasma Sintering: Bone Regeneration Applications.

Recent advances and demands in biomedical applications drive a large amount of research to synthesize easily scalable low-density, high-strength, and wear-resistant biomaterials. The chemical inertness with low density combined with high strength makes h-BN one of the promising materials for such application. In this work, three-dimensional hexagonal boron nitride (h-BN) interconnected with boron trioxide (B2O3) was prepared by easily scalable and energy efficient spark plasma sintering (SPS) process. The composite structure shows significant densification (1.6-1.9 g/cm3) and high surface area (0.97-14.5 m2/g) at an extremely low SPS temperature of 250 °C. A high compressive strength of 291 MPa with a reasonably good wear resistance was obtained for the composite structure. The formation of strong covalent bonds between h-BN and B2O3 was formulated and established by molecular dynamics simulation. The composite showed significant effect on cell viability/proliferation. It shows a high mineralized nodule formation over the control, which suggests its use as a possible osteogenic agent in bone formation.

Removal of elevated level of chromium in groundwater by the fabricated PANI/Fe3O4 nanocomposites.

In this work, we report the reduction of chromium concentration in the polluted groundwater samples from Madurai Kamaraj University area, India, where the dissolved salts in groundwater are reported as serious health hazards for its inhabitants. The water samples have intolerable amounts of total dissolved solids (TDS) and chromium is a prominent pollutant among them. Chromium reduction was achieved by treating the polluted groundwater with PANI/Fe3O4 nanocomposites synthesized by in situ polymerization method. Further experimentation showed that the nanocomposites exhibit better chromium removal characteristics upon increasing the aniline concentration during the synthesis. We were able to reduce chromium concentration in the samples from 0.295 mg L-1 to a tolerable amount of 0.144 mg L-1. This work is expected to open doors for chromium-free groundwater in various regions of India, when improved to an industrial scale.

A novel silica nanotube reinforced ionic incorporated hydroxyapatite composite coating on polypyrrole coated 316L SS for implant application.

An attempt has been made to deposit a novel smart ion (Sr, Zn, Mg) substituted hydroxyapatite (I-HAp) and silica nanotube (SiNTs) composite coatings on polypyrrole (PPy) coated surgical grade 316L stainless steel (316L SS) to improve its biocompatibility and corrosion resistance. The I-HAp/SiNTS/PPy bilayer coating on 316L SS was prepared by electrophoretic deposition technique. Potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) studies were carried out. These results confirmed the significant improvement of the corrosion resistance of the 316L SS alloy by the I-HAp/SiNTs/PPy bilayer composite coating. The adhesion strength and hardness test confirmed the anticipated mechanical properties of the composite. A low contact angle value revealed the hydrophilic nature. Inductively coupled plasma-atomic emission spectroscopy (ICP-AES) was used for the leach out analysis of the samples. Added to this, the bioactivity of the composite was analyzed by observing the apatite formation in the SBF solution for 7, 14, 21 and 28days of incubation. An enhancement of in vitro osteoblast attachment and cell viability was observed, which could lead to the optimistic orthopedic and dental applications.

Synthesis of Low-Density, Carbon-Doped, Porous Hexagonal Boron Nitride Solids.

Here, we report the scalable synthesis and characterization of low-density, porous, three-dimensional (3D) solids consisting of two-dimensional (2D) hexagonal boron nitride (h-BN) sheets. The structures are synthesized using bottom-up, low-temperature (∼300 °C), solid-state reaction of melamine and boric acid giving rise to porous and mechanically stable interconnected h-BN layers. A layered 3D structure forms due to the formation of h-BN, and significant improvements in the mechanical properties were observed over a range of temperatures, compared to graphene oxide or reduced graphene oxide foams. A theoretical model based on Density Functional Theory (DFT) is proposed for the formation of h-BN architectures. The material shows excellent, recyclable absorption capacity for oils and organic solvents.

DFT simulation, quantum chemical electronic structure, spectroscopic and structure-activity investigations of 2-benzothiazole acetonitrile.

The Fourier transform infrared and FT-Raman spectra of 2-benzothiazole acetonitrile (BTAN) have been recorded in the range 4000-450 and 4000-100 cm(-1) respectively. The conformational analysis of the compound has been carried out to obtain the stable geometry of the compound. The complete vibrational assignment and analysis of the fundamental modes of the compound are carried out using the experimental FTIR and FT-Raman data and quantum chemical studies. The experimental vibrational frequencies are compared with the wavenumbers derived theoretically by B3LYP gradient calculations employing the standard 6-31G(**), high level 6-311++G(**) and cc-pVTZ basis sets. The structural parameters, thermodynamic properties and vibrational frequencies of the normal modes obtained from the B3LYP methods are in good agreement with the experimental data. The (1)H (400 MHz; CDCl3) and (13)C (100 MHz;CDCl3) nuclear magnetic resonance (NMR) spectra are also recorded. The electronic properties, the energies of the highest occupied and lowest unoccupied molecular orbitals are measured by DFT approach. The kinetic stability of the molecule has been determined from the frontier molecular orbital energy gap. The charges of the atoms and the structure-chemical reactivity relations of the compound are determined by its chemical potential, global hardness, global softness, electronegativity, electrophilicity and local reactivity descriptors by conceptual DFT methods. The non-linear optical properties of the compound have been discussed by measuring the polarisability and hyperpolarisability tensors.

Solanum trilobatum extract-mediated synthesis of titanium dioxide nanoparticles to control Pediculus humanus capitis, Hyalomma anatolicum anatolicum and Anopheles subpictus.

Titanium dioxide nanoparticles (TiO2 NPs) are widely used in paints, printing ink, rubber, paper, cosmetics, sunscreens, car materials, cleaning air products, industrial photocatalytic processes, and decomposing organic matters in wastewater due to their unique physical, chemical, and biological properties. The present study was conducted to assess the antiparasitic efficacies of synthesized TiO2 NPs utilizing leaf aqueous extract of Solanum trilobatum against the adult head louse, Pediculus humanus capitis De Geer (Phthiraptera: Pediculidae); larvae of cattle tick Hyalomma anatolicum (a.) anatolicum Koch (Acari: Ixodidae), and fourth instar larvae of malaria vector Anopheles subpictus Grassi (Diptera: Culicidae). The green synthesized TiO2 NPs were analyzed by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), Scanning electron microscopy (SEM), Energy-dispersive X-ray spectroscopy analysis (EDX), and Atomic force microscopy (AFM). XRD analysis of synthesized TiO2 NPs revealed that the particles were in the form of nanocrystals as evidenced by the major peaks at 2θ values of 27.52°, 36.21°, and 54.43° identified as 110, 101, and 211 reflections, respectively. FTIR spectra exhibited a prominent peak at 3,466 cm(-1) and showed OH stretching due to the alcoholic group, and the OH group may act as a capping agent. SEM images displayed NPs that were spherical, oval in shape, individual, and some in aggregates with an average size of 70 nm. Characterization of the synthesized TiO2 NPs using AFM offered a three-dimensional visualization and uneven surface morphology. The pediculocidal and acaricidal activities of synthesized TiO2 NPs showed the percent mortality of 31, 42, 63, 82, 100; 36, 44, 67, 89, and 100 at 2, 4, 6, 8, and 10 mg/L, respectively, against P. h. capitis and H. a. anatolicum. The average larval percent mortality of synthesized TiO2 NPs was 38, 47, 66, 79, and 100 at 1, 2, 3, 4, and 5 mg/L, respectively, against A. subpictus. The maximum activity was observed in the aqueous leaf extract of S. trilobatum, TiO(OH)2 solutions (bulk), and synthesized TiO2 NPs with LC50 values of 35.14, 25.85, and 4.34 mg/L; 47.15, 29.78, and 4.11 mg/L; and 28.80, 24.01, and 1.94 mg/L, and r (2) values of 0.982, 0.991, and 0.992; 0.947, 0.987, and 0.997; and 0.965, 0.998 and 0.985, respectively, against P. h. capitis, H. a. anatolicum, and A. subpictus. This study provides the first report on the pediculocidal, acaricidal, and larvicidal activity of synthesized TiO2 NPs. This is an ideal eco-friendly, novel, low-cost, and simple approach to satisfy the requirement of large-scale industrial production bearing the advantage for the control of P. h. capitis, H. a. anatolicum, and A. subpictus.

Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on crotonaldehyde by ab initio and DFT methods.

The energy, geometrical parameters and vibrational wavenumbers of crotonaldehyde were calculated by using ab initio and B3LYP with 6-31G(d,p) and 6-311G(d,p) basis sets. The FT-IR and FT-Raman spectra for liquid state crotonaldehyde have been recorded in the region 3400-400 cm(-1) and 3400-100 cm(-1), respectively and compared with the theoretical spectrographs constructed from the scaled harmonic vibrational frequencies calculated at HF and DFT levels. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. Detailed interpretations on vibrational modes have been made on the observed and theoretical spectra and PED for each mode was also reported more precisely. HOMO and LUMO energy levels are constructed and the corresponding theoretical frontier energy gaps are calculated to realise the charge transfer occurring in the molecule. The thermodynamic properties of the title compound have been calculated at different temperatures and the results reveals the standard heat capacities (C(0)(p)), standard entropies (S(0)) and standard enthalpy changes (ΔH(0)) increases with rise in temperature.

Preparation and characterization of Nd3+ doped sodium leadbismuthate glass.

Nd(3+) doped unconventional sodium leadbismuthate glass is prepared through the melt quenching method. The amorphous nature of the glass is confirmed through the X-ray diffraction study. The differential thermal study was performed to identify the glass transition and approximate glass thermal stability measurements. To identify the local structure of the glass, Fourier transform infrared spectral analysis was also carried out. By performing the Judd-Ofelt theory, the theoretical and experimental oscillator strengths were calculated.

FT-IR and FT-RAMAN investigations of nicotinaldehyde.

The Fourier transform Raman and infrared spectra of nicotinaldehyde were recorded and the observed frequencies were assigned to various modes of vibration in terms of fundamentals by assuming Cs point group symmetry. A normal coordinate analysis was also carried out using a simple valence force field. A complete vibrational analysis is presented here for this molecule and the results are briefly discussed.

Vibrational spectra and normal co-ordinate analysis of 2-aminopyridine and 2-amino picoline.

The Fourier transform infrared (FT-IR) and Raman (FT-R) spectra of 2-aminopyridine and 2-amino picoline were recorded and the observed frequencies were assigned to various modes of vibration in terms of fundamentals by assuming Cs point group symmetry. A normal co-ordinate analysis was also carried out for the proper assignment of the vibrational frequencies using simple valence force field. A complete vibrational analysis is presented here for the molecules and the results are briefly discussed.

Vibrational spectra and normal coordinate analysis of carbamoylazide.

The Fourier transform Raman and infrared spectra of carbamoylazide and its deuterated derivative were recorded and the observed frequencies were assigned to various modes of vibration in terms of fundamentals and combinations by assuming C(s) point group symmetry. A normal coordinate analysis was also carried out using Simple valence force field. A complete vibrational analysis is presented here for these molecule and results are briefly discussed.