Studies on potential utilization of rice husk char in blend with lignite for cocombustion application

Combustion behavior of Indian lignite sample blended with rice husk chars (prepared at low temperature) has been examined in this study through simultaneous differential scanning calorimetry (DSC) and thermogravimetric analysis (TG) technique. Range of inputs obtainable by characteristic TG–DSC parameters has been utilized to arrive at important conclusions and observations in respect of ideal selection of blend proportion, proper utilization of the blend combination, etc. Deviations of experimental mass loss pattern (TG) and of rate curve (DTG) from corresponding expected theoretically calculated pattern have also been noted for different blends to examine possible advantageous or disadvantageous effects. As per the observations recorded, use of biomass char in blends (with lignite) was found to be very much beneficial and its proportion in the blends may be restricted to a level of 40 % by mass to extract maximum benefits in burning performance. This paper also focuses specific advantages of use of rice husk char in place of raw rice husk for cocombustion applications. Moreover, the importance of heat release pattern to assess compatibility of a fuel mix with existing boiler design and also to workout fresh boiler design for cocombustion application has been discussed in this paper.     

Effort dynamics of a delay-induced prey–predator system with reserve

This paper describes a prey?Cpredator fishery system with prey dispersal in a two-patch environment, one of which is a free fishing zone and the other a protected zone. The proposed system reflects the dynamic interaction between the net economic revenue and the fishing effort used to harvest the population in presence of a suitable tax. Local as well as global stability of the system is analyzed. The optimal taxation policy is formulated and solved with the help of Pontryagin??s maximal principle. The objective of the paper is to achieve the sustainability of the fishery, keeping the ecological balance, and maximize the monetary social benefit. The dynamical behavior of the delay system is further analyzed through incorporating discrete type gestational delay of predators, and the existence of Hopf bifurcation phenomenon is checked at the interior equilibrium point. Moreover, we use normal form method and center manifold theorem to examine the nature of the Hopf bifurcation. Theoretical results are verified with the help of numerical examples and graphical illustrations.     

Specific and nonspecific interactions in a molecule with flexible side chain: 2-phenylethanol and its 1:1 complex with argon studied by high-resolution UV spectroscopy

Using high-resolution resonance-enhanced two-photon ionization spectroscopy in combination with genetic-algorithm-based computer-aided rotational fit analysis and ab initio quantum chemistry calculations we determined the conformational structure and transition moment orientation in 2-phenylethanol and its 1:1 clusters with argon. The results clearly demonstrate that the gauche structure of 2-phenylethanol, which is stabilized by the intramolecular pi-hydrogen bond between the folded side chain and the benzene ring, is the most abundant in the cold molecular beam. In this conformer the transition moment is rotated by 18 degrees from the short axis of the aromatic ring. Two distinct 1:1 complexes of 2-phenylethanol with argon in a cis- and trans-configuration with respect to the side chain have been found. Employing the Kraitchman [Am. J. Phys. 21, 17 (1953)] analysis we have found that the structure of the 2-phenylethanol moiety and the orientation of the transition moment do not change after the complexation with argon within the experimental accuracy. From the measured band intensities we conclude that in addition to the dispersion interaction of the argon atom with the aromatic ring a hydrogen-bond-type interaction with the terminal -OH group of the side chain stabilizes the cis-structure of the 1:1 complex of 2-phenylethanol with argon.     

Lattice dynamics of MgO at high pressure: theory and experiment

The longitudinal acoustic and optical phonon branches along the Gamma-X direction of MgO at 35 GPa have been determined by inelastic x-ray scattering using synchrotron radiation and a diamond-anvil cell. The experimentally observed phonon branches are in remarkable agreement with ab initio lattice dynamics results. The derived thermodynamic properties, such as the specific heat CV and the entropy S are in very good accord with values obtained from a thermodynamically assessed data set involving measured data on molar volume, heat capacity at constant pressure, bulk modulus and thermal expansion.     

Predicting chemical shifts with graph neural networks

Inferring molecular structure from Nuclear Magnetic Resonance (NMR) measurements requires an accurate forward model that can predict chemical shifts from 3D structure. Current forward models are limited to specific molecules like proteins and state-of-the-art models are not differentiable. Thus they cannot be used with gradient methods like biased molecular dynamics. Here we use graph neural networks (GNNs) for NMR chemical shift prediction. Our GNN can model chemical shifts accurately and capture important phenomena like hydrogen bonding induced downfield shift between multiple proteins, secondary structure effects, and predict shifts of organic molecules. Previous empirical NMR models of protein NMR have relied on careful feature engineering with domain expertise. These GNNs are trained from data alone with no feature engineering yet are as accurate and can work on arbitrary molecular structures. The models are also efficient, able to compute one million chemical shifts in about 5 seconds. This work enables a new category of NMR models that have multiple interacting types of macromolecules.

This model can predict chemical shifts on proteins and small molecules purely from atom elements and coordinates. It can capture important phenomena like hydrogen bonding induced downfield shift, thus can be used to infer intermolecular interactions.     

Incorporating one-way substitution policy into the newsboy problem with imprecise customer demand

This paper presents an approach for solving an inventory model for single-period products with maximizing its expected profit in a fuzzy environment, in which the retailer has the opportunity for substitution. Though various structures of substitution arise in real life, in this study we consider the fuzzy model for two-item with one-way substitution policy. This one-way substitutability is reasonable when the products can be stored according to certain attribute levels such as quality, brand or package size. Again, to describe uncertainty usually probability density functions are being used. However, there are many situations in real world that utilize knowledge-based information to describe the uncertainty. The objective of this study is to provide an analysis of single-period inventory model in a fuzzy environment that enables us to compute the expected resultant profit under substitution. An efficient numerical search procedure is provided to identify the optimal order quantities, in which the utilization of imprecise demand and the use of one-way substitution policy increase the average expected profit. The benefit of product substitution is illustrated through numerical example.     

Time Evolution of Local pH Around a Photo-Acid in Water and a Polymer Hydrogel: Time Resolved Fluorescence Spectroscopy of Pyranine

In this work, we propose a new analysis of the time resolved emission spectra of a photo-acid, HA, pyranine (8-hydroxypyrene-1,3,6-trisulphonic acid, HPTS) based on time resolved area normalized emission spectra (TRANES). Presence of an isoemissive point in TRANES confirms the presence of two emissive species (HA and A⁻) inside the system in bulk water and inside a co-polymer hydrogel [F127, (PEO)₁₀₀–(PPO)₇₀–(PEO)₁₀₀]. We show that following electronic excitation, the local pH around HPTS, is much lower than the bulk pH presumably because of ejection of proton from the photo-acid in the excited state. With increase in time, the local pH increases and reaches the bulk value. We further, demonstrate that the excited state pKa of HPTS may be estimated from the emission intensities of HA and A⁻ at long time. The time constant for time evolution of pH is ∼630 ps in water, ∼1300 ps in F127 gel and ∼4700 ps in CTAB micelle. The location and local viscosity sensed by the probe is ascertained using fluorescence correlation spectroscopy (FCS) and fluorescence anisotropy decay. The different values of the local viscosity reported by these two methods are reconciled.     

Isolation and Characterization of Cross-Neutralizing Human Anti-V3 Single-Chain Variable Fragments (scFvs) Against HIV-1 from an Antigen Preselected Phage Library

Applied Biochemistry and Biotechnology - Recently conducted human phase- I trials showed protective effect of anti-HIV-1 broadly neutralizing antibodies (bnAbs). The V3 region of the HIV-1 envelope...     

Photoluminescent nickel(II)-metallomesogens derived from salphen ligands: influence of halogens at the spacer on mesomorphism and emission properties

Three new series of photoluminescent nickel(II) metallomesogens, [NiL]; H₂L = N,N′-Bis(4-n-alkoxysalicylidene)-4-fluoro/bromo/chloro-1,2-diaminobenzene (n = 12, 14, 16) based on ‘salphen’ ligands have been synthesised and their mesomorphic and photophysical properties explored. The complexes, isolated as orange microcrystalline solids were characterised by elemental analyses, FT-IR, ¹H NMR and UV-visible spectroscopy. Thermal studies show all the compounds to be enantiotropic liquid crystals displaying columnar mesophase over a wide temperature range. Electronegativity and steric requirement of the halogen substituent at the ligand’s spacer remarkably influence the 2-D packing of the columns in the lattice in these complexes controlling the supramolecular mesomorphic order and photoluminescence. The mesophase behaviour of the fluoro-substituted complex is characterised by a transition from a columnar oblique (p1) to columnar rectangular (p2mm) phase, former stable till ambient temperature. The chloro and bromo analogues, on the other hand, displayed exclusively columnar rectangular (p2mm) mesophase with the former transforming into a glassy state and latter into a crystalline phase during cooling to ambient temperature. Molecular model based on interdigitated anti-parallel and back to back arrangements in the different columnar mesophase are proposed on the basis of X-ray diffraction (XRD) studies. The complexes emit in the blue region when excited with near UV wavelength.