About the compatibility between ansatzes and constraints for a local formulation of orbital‐free density functional theory

Functional properties that are exact for the Hohenberg–Kohn functional may turn into mutually exclusive constraints at a given level of ansatz. This is exemplarily shown for the local density approximation. Nevertheless, it is possible to reach exactly the Kohn–Sham data from an orbital‐free density functional framework based on simple one‐point functionals by starting from the Levy–Perdew–Sahni formulation. The energy value is obtained from the density‐potential pair, and therefore does not refer to the functional dependence of the potential expression. Consequently, the potential expression can be obtained from any suitable model and is not required to follow proper scaling behavior.     

1H-pyrazolo[3,4-d]thieno[2,3-b]pyridine and its derivatives

The synthesis of the parent ring system and some of the derivatives of 1H-pyrazolo[3,4-d]thieno[2,3-b]pyridine are described.     

Polyelectrolyte-compression forces between spherical DNA brushes

Optical tweezers are employed to measure the forces of interaction within a single pair of DNA-grafted colloids, dependent on the molecular weight of the DNA chains, and the concentration and valence of the surrounding ionic medium. The resulting forces are short range and set in as the surface-to-surface distance between the colloidal cores reaches the value of the brush height. The measured force-distance relation is analyzed by means of a theoretical treatment that quantitatively describes the effects of compression of the chains on the surface of the opposite-lying colloid. Quantitative agreement with the experiment is obtained for all parameter combinations.     

Evolution of Zn based high purity phases under NH3 gas atmosphere and their PL properties

We report here the evolution of zinc based high purity phases with novel morphologies such as Zn₃N₂ hollow structures, ZnO nanowires and nanopowders, as well as metallic Zn layered hexagonal microparticles at progressively increased reaction temperature of 600 °C, 700 °C, 800 °C under NH₃ gas atmosphere using Zn powder precursor and keeping all other experimental parameters unchanged. Growth mechanism for Zn₃N₂ obtained by nitridation, ZnO by oxidation and Zn microparticles via thermal evaporation & condensation process are discussed briefly. The as-synthesized products were characterized by X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDS) and scanning electron microscopy (SEM). Photoluminescence (PL) studies have revealed very interesting and infrequently observed emission bands at 378 and 661 nm for Zn₃N₂, 359 and 396 nm for ZnO as well as 389 nm for Zn polyhedral microparticles.     

The exact Fermi potential yielding the Hartree–Fock electron density from orbital‐free density functional theory

The exact expression for the Fermi potential yielding the Hartree–Fock electron density within an orbital‐free density functional formalism is derived. The Fermi potential, which is defined as that part of the potential that depends on the particles’ nature, is in this context given as the sum of the Pauli potential and the exchange potential. The exact exchange potential for an orbital‐free density functional formalism is shown to be the Slater potential.     

Heterocyclic compounds from 3-(4-phenyl) benzoyl propionic acid

3-(4-Phenyl) benzoyl propionic acid was used as the starting material for the synthesisof furanones (2), pyrrolinones (5), pyridazinones (7), benzoxazinones (8) and quinazolinones (9-11). The behaviour of the derivatives of furanones and benzoxazinones toward different nucleophiles is reported.     

Bioconversion potential of Trichoderma viride HN1 cellulase for a lignocellulosic biomass Saccharum spontaneum

The industrialisation of lignocellulose conversion is impeded by expensive cellulase enzymes required for saccharification in bioethanol production. Current research undertakes cellulase production from pretreated Saccharum spontaneum through Trichoderma viride HN1 under submerged fermentation conditions. Pretreatment of substrate with 2% NaOH resulted in 88% delignification. Maximum cellulase production (2603 ± 16.39 U/mL/min carboxymethyl cellulase and 1393 ± 25.55 U/mL/min FPase) was achieved at 6% substrate at pH 5.0, with 5% inoculum, incubated at 35°C for 120 h of fermentation period. Addition of surfactant, Tween 80 and metal ion Mn⁺², significantly enhanced cellulase yield. This study accounts proficient cellulase yield through process optimisation by exploiting cheaper substrate to escalate their commercial endeavour.     

Investigation of Nutrient Feeding Strategies in a Countercurrent Mixed-Acid Multi-Staged Fermentation: Experimental Data

Nutrients are essential for microbial growth and metabolism in mixed-culture acid fermentations. Understanding the influence of nutrient feeding strategies on fermentation performance is necessary for optimization. For a four-bottle fermentation train, five nutrient contacting patterns (single-point nutrient addition to fermentors F1, F2, F3, and F4 and multi-point parallel addition) were investigated. Compared to the traditional nutrient contacting method (all nutrients fed to F1), the near-optimal feeding strategies improved exit yield, culture yield, process yield, exit acetate-equivalent yield, conversion, and total acid productivity by approximately 31%, 39%, 46%, 31%, 100%, and 19%, respectively. There was no statistical improvement in total acid concentration. The traditional nutrient feeding strategy had the highest selectivity and acetate-equivalent selectivity. Total acid productivity depends on carbon–nitrogen ratio.