Hydrogen storage in TiO2 functionalized (10, 10) single walled carbon nanotube (SWCNT) – First principles study

Hydrogen storage in titanium dioxide (TiO₂) functionalized (10, 10) armchair single walled carbon nanotube (SWCNT) is investigated through first principle calculations using density functional theory (DFT). This first principles study uses Vienna Ab-initio Simulation Package (VASP) with ultrasoft pseudopotentials and local density approximation (LDA). The necessary benchmark and other systematic calculations were carried out to project the hydrogen storage capability of the designed system. Interestingly, the TiO₂ molecules functionalized on the outer surface of SWCNT do not undergo any dimerization/clustering thus giving excellent stability and usable gravimetric hydrogen storage capacity of 5.7 wt.% and the value nearly fulfills the US DOE target (i.e. 6 wt.%). The band structure and density of states (DOS) plots suggest that the functionalization can lead a way to transform the nature (metallic → semiconducting) of the pristine SWCNT. The nominal values of H₂ storage capacity and binding energies give much hope for using CNT functionalized with TiO₂ as a practical and reversible hydrogen storage medium (HSM).     

Optimization of tensile properties thermoplastic blends from soy and biodegradable polyesters: Taguchi design of experiments approach

Soy meal-based biodegradable blends were prepared by melt extrusion process. The effects of denaturants, i.e., urea and sodium sulfite and plasticizer (glycerol) and polyester type (polybutylene succinate, polycaprolactone, polybutylene adipate terephthalate) on tensile strength and elongation at break were investigated using a Taguchi experimental design approach. The results showed that the sodium sulfite had little or no effect on final properties of the blends. Also, biodegradable polyester type had significant effect on the tensile strength and elongation at break of the blends prepared. The predicted values and experimental were found to be in tune with each other. The chemical structure and morphology of the optimum sample was probed by FT-IR spectroscopy and scanning electron microscopy (SEM). Also, the results provided an insight into how important the plasticization and destructurization of soy protein to obtain the blends with desired mechanical properties.     

Characterisation of Seed Lipids from Bixa orellana and Trachyspermum copticum

Bixa orellana L. seeds possess a resinous lipid (6.3 %), which has a pungent and spicy odour. The seed is known for its medicinal properties such as anti‐inflammatory, antipyretic activity and as a cure for tonsilitis. Trachyspermum copticum L. seed is a well known digestive aid and relief from colic pain. T. copticum possesses essential oil rich in thymol (>50 %) and lipid (15.6 %). The present study was aimed to quantify lipid classes of these two species by silicic acid chromatography and analyze their fatty acid composition by gas chromatography (GC) and gas chromatography–mass spectrometry (GC–MS). It was observed that the seed lipids are rich in neutral lipids with 98.1 and 95.2 % and lower quantities of glycolipids of 1.5 and 3.8 % and phospholipids of 0.36 and 1.0 % in B. orellana and T. copticum, respectively. The fatty acid composition of B. orellana seed lipid showed major quantities of palmitic (26.9 %), linoleic (26.1 %), oleic (17.5 %), linolenic (15.1 %), stearic acid (10.8 %) and small quantities of eicosanoic acid (3.6 %). In T. copticum seed lipids, petroselinic acid (68.3 %) and linoleic acid (25.3 %) together constituted 93 % of the total lipid. The results revealed that the lipids after recovery of the essential components namely, bixin and volatile oil from B. orellana and T. copticum, respectively can be further explored for industrial applications.     

A new method for evaluating sulfur dioxide tolerance of certain trees

The paper proposes a new method for evaluating the tolerance of trees to SO₂ pollution stress, and grouping plants as indicators and controllers by tolerance index values. The index is calculated by a new arithmetic formula. The developed model is useful in identifying tolerant and susceptible plants to SO₂.     

Exploring the Biosynthesized Metal Nanoparticles for their Catalytic Degradation of Toxic Water Wastes and Antimicrobial Potential

Journal of Inorganic and Organometallic Polymers and Materials - In recent decades, the analysis of nanoparticles is of greater importance for their applications in various fields. This present...     

Investigation of the Device Electrical Parameters for Homo and Hetero Junction Based TFETs

Silicon - This paper presents the analytical approximation of device physics of heterojunction based double gate (DG) Tunnel field effect transistors (TFETs) in terms of potential distribution,...     

Single-electron transfer living radical copolymerization of SWCNT-g-PMMA via graft from approach

The sidewall functionalization of single-walled carbon nanotubes (SWCNTs) was established by poly (methyl methacrylate) (PMMA) using controlled radical polymerization (CRP) method. A bromide functionalized SWCNT (SWCNT-Br) has been used as an initiator for the synthesis of SWCNT-graft-PMMA (SWCNT-g-PMMA). The efficiency of the sacrificial initiator (S) was monitored during the polymerization process. The obtained polymers possess a uniform distribution of molecular weight with a lower polydispersity index of 1.36. The SWCNTs-based initiator acts as an efficient medium for the controlled growth of polymer on the SWCNTs surfaces. The presence of bimodal gel permeation chromatographic (GPC) curve for the SWCNT-g-PMMA(S) obtained through sacrificial initiator (S) confirms uncontrolled behavior. However, the clear sharp peak for SWCNT-g-PMMA obtained without sacrificial initiator shows its well-controlled process of polymerization, which acts as a mimic to bone cement. The efficiency of the functionalization of SWCNT and the controlled formation of SWCNT-g-PMMA composites were characterized by TGA, Raman, TEM, NMR, XPS and dispersion measurements.     

Bioaccessible Iron and Zinc in Native and Fortified Enzyme Hydrolyzed Casein and Soya Protein Matrices

Casein and soybean are superior quality proteins; however, these are known to inhibit mineral absorption. These investigations were aimed at enzymatic modification of these proteins and to study their effect on mineral bioaccessibility. Casein and soybean proteins were hydrolyzed with alcalase and trypsin individually under optimum conditions. The protein hydrolysates, prepared with different degrees of hydrolysis, were freeze dried, fortified with either iron or zinc and analyzed for bioaccessible minerals in vitro. Proteolytic hydrolysis enhanced the bioaccessibility of iron and zinc in proportion to the degree of hydrolysis. Tryptic hydrolysis enhanced the bioaccessible iron from 1–4% in casein and from 1.3–3.3% in soybean. Alcalase hydrolysis showed a comparatively higher enhancement with both the proteins. Tryptic hydrolysis enhanced zinc bioaccessibity by 3-fold in casein and alcalase hydrolysis enhanced by 2- to 2.5-fold. In soybean, dephytinization showed a synergistic effect. In conclusion, enzymatic hydrolysis of proteins looks promising for enhancing bioaccessibility of minerals in protein matrices.     

Fabrication and testing of natural fibre composites: Vakka, sisal, bamboo and banana

A study has been carried out to investigate the tensile, flexural and dielectric properties of composites made by reinforcing vakka as a new natural fibre into a polyester resin matrix. The fibres extracted by retting and manual processes have been used to fabricate the composites. These composites are tested for tensile, flexural and dielectric properties and compared with those of established composites like sisal, bamboo and banana made under the same laboratory conditions. The composites are fabricated up to a maximum volume fraction of fibre of 0.37 in the case of tensile testing, and 0.39 for flexural and dielectric testing. It has been observed that the tensile properties increase with respect to volume fraction of fibre for vakka fibre composite and are also more than those of sisal and banana composites and comparable to those of bamboo composites. The flexural strength of vakka fibre composite is more than that of banana composite and is closer to sisal fibre composite with respect to the volume fraction of fibre, where as the flexural modulus is much higher than those of banana and sisal fibre composites and also very much closer to bamboo fibre composites. The dielectric strength of vakka fibre composite increases with increase in volume fraction of fibre in the composite unlike the case of sisal, bamboo and banana composites. The dielectric strength being a unique feature of vakka fibre composite, can be suggested for electrical insulation applications.     

Thermal Transport in Disordered Materials

ABSTRACT

We review the status of research on thermal/phonon transport in disordered materials. The term disordered materials is used here to encompass both structural and compositional disorder. It includes structural deviations ranging from an ideal crystal with disordered arrangements of defects all the way to fully amorphous materials, as well as crystals with impurities up through multi-component random alloys. Both types of disorder affect phonons by breaking the symmetry of an idealized crystal and changing their character/mode shapes. These effects have important implications with regard to phonon–phonon interactions, phonon transport and phonon interactions with other quantum particles, which are being actively investigated. Herein, we synthesize the current theoretical understanding, identify the aspects of the problem that require more work, and pose open questions. Abbreviations: BTE: Boltzmann transport equation; DFT: Density functional theory; EPP: Eigenvector periodicity parameter; FAFDTR: Fiber-aligned frequency domain thermoreflectance; GK: Green–Kubo; GKMA: Green–Kubo modal analysis; HCACF: Heat current autocorrelation function; IXS: Inelastic X-ray scattering; LD: Lattice dynamics; LJ: Lennard–Jones; MD: Molecular dynamics; MFP: Mean free path; NEMD: Non-equilibrium molecular dynamics; NMD: Normal-mode dynamics; PDL: Propagon, diffuson, locon; PGM: Phonon gas model; PR: Participation ratio; SCLD: Supercell lattice dynamics; SED: Spectral energy density; TDTR: Time-domain thermoreflectance; VCA: Virtual crystal approximation;