Computational studies on physico-chemical properties in the quality analysis of corn and peanut oil

Oils are commonly used in cooking as a frying medium which has been constantly subjected to different levels of heating. In this work, we have considered the most commonly used oils namely peanut oil and corn oil. Quality analyses of corn and peanut oils were made by relating macroscopic properties (ultrasonic velocity, viscosity, and density) to microscopic parameters (intermolecular free length, adiabatic compressibility etc.,) by subjecting them to six cycles of heating (190 ˚C). Variation in the mentioned property indexes, the degree of degradation and reusability for the next heating cycle that could be used in the food industry and processing were monitored. Using Newton-Laplace and Wood’s equation, the adiabatic compressibility, acoustic impedance, and intermolecular free length of the oil were estimated from the experimental data. Ultrasonic velocity was observed linearly as related to viscosity with the dependency factor (R2 = 0.932). With the aid of experiential data, the physical thermodynamic parameters, particularly particle size, packing factor, chemical potential, and L-J potential were computed. A high correlation factor was observed by fitting ultrasonic velocity, viscosity, and density to Parthasarathy and Bakshi, and Rodenbush equations. In the study, ultrasonic velocity, a macroscopic parameter, could be decoded to determine the microscopic variations in oil subjected to different temperatures in an industrial application.

Theory for weakly polydisperse cytoskeleton filaments

The ability of actins and tubulins to change dynamically from alterations in the number density of actins/tubulin, number density and type of binding agents, and electrolyte concentration is crucial for eukaryotic cells to regulate their cytoskeleton conformations in different cellular compartments. Conventional approaches on biopolymers solution break down for cytoskeleton filaments because they entail several approximations to treat their polyelectrolyte and mechanical properties. In this article, we introduce a novel density functional theory for polydisperse, semiflexible cytoskeleton filaments. The approach accounts for the equilibrium polymerization kinetics, length, and orientation filament distributions, as well as the electrostatic interaction between filaments and the electrolyte. This is essential for cytoskeleton polymerization in different cell compartments generating filaments of different lengths, sometimes long enough to become semiflexible. We characterized the thermodynamics properties of actin filaments in electrolyte aqueous solutions. We calculated the free energy, pressure, chemical potential, and second virial coefficient for each filament conformation. We also calculated the phase diagram of actin filaments solution and compared it with available experimental data.

Generalization of Kirchhoff’s Law: The inherent relations between quantum efficiency and emissivity

Planck’s law of thermal radiation depends on the temperature, \(T\), and the emissivity, \(\epsilon\), which is the coupling of heat to radiation depending on both phonon-electron nonradiative-interactions and electron-photon radiative-interactions. In contrast, absorptivity, \(\alpha\), only depends on the electron-photon radiative-interactions. At thermodynamic equilibrium, nonradiative-interactions are balanced, resulting in Kirchhoff’s law of thermal radiation, \(\epsilon =\alpha\). For non-equilibrium, Quantum efficiency (QE) describes the statistics of photon emission, which like emissivity depends on both radiative and nonradiative interactions. Past generalized Planck’s equation extends Kirchhoff’s law out of equilibrium by scaling the emissivity with the pump-dependent chemical-potential \(\mu\), obscuring the relations between the body properties. Here we theoretically and experimentally demonstrate a prime equation relating these properties in the form of \(\epsilon =\alpha \left(1-QE\right)\). At equilibrium, these relations are reduced to Kirchhoff’s law. Our work lays out the evolution of non-thermal emission with temperature, which is critical for the development of lighting and energy devices.

Influence mechanism of excipients on drug crystallization: experimental investigation and model analysis and prediction

The influence of temperature, stirring speed, and excipients on crystal growth kinetics of mesalazine and allopurinol was investigated through experiment and chemical potential gradient model. The results indicated that the Diffusion-Surface Reaction model (DSR (1,2)) showed good performance in modeling API crystal growth kinetics within the ARDs of 4%. Excipients played a crucial role in inhibiting crystal growth in all the systems. It can not only improve the API solubility, but also reduce the crystal growth rate. By comparing diffusion rate and surface-reaction rate constant within the DSR (1,2) model, it was found that the controlling step of mesalazine crystallization was surface-reaction. Allopurinol crystallization was dominated by both surface-reaction and diffusion. Meanwhile, the crystal growth kinetics of mesalazine and allopurinol were predicted successfully with the ARDs of 2.53% and 4.78%. This work provided a mechanistic understanding of polymer influence on the inhibition of API crystal growth.

High-Efficiency Expression and Purification of DNAJB6b Based on the pH-Modulation of Solubility and Denaturant-Modulation of Size

The chaperone DNAJB6b delays amyloid formation by suppressing the nucleation of amyloid fibrils and increases the solubility of amyloid-prone proteins. These dual effects on kinetics and equilibrium are related to the unusually high chemical potential of DNAJB6b in solution. As a consequence, the chaperone alone forms highly polydisperse oligomers, whereas in a mixture with an amyloid-forming protein or peptide it may form co-aggregates to gain a reduced chemical potential, thus enabling the amyloid peptide to increase its chemical potential leading to enhanced solubility of the peptide. Understanding such action at the level of molecular driving forces and detailed structures requires access to highly pure and sequence homogeneous DNAJB6b with no sequence extension. We therefore outline here an expression and purification protocol of the protein “as is” with no tags leading to very high levels of pure protein based on its physicochemical properties, including size and charge. The versatility of the protocol is demonstrated through the expression of an isotope labelled protein and seven variants, and the purification of three of these. The activity of the protein is bench-marked using aggregation assays. Two of the variants are used to produce a palette of fluorescent DNAJB6b labelled at an engineered N- or C-terminal cysteine.

Synthesis of Functionalized Thiophene Based Pyrazole Amides via Various Catalytic Approaches: Structural Features through Computational Applications and Nonlinear Optical Properties

In the present study, pyrazole-thiophene-based amide derivatives were synthesized by different methodologies. Here, 5-Bromothiophene carboxylic acid (2) was reacted with substituted, unsubstituted, and protected pyrazole to synthesize the amide. It was observed that unsubstituted amide (5-bromo-N-(5-methyl-1H-pyrazol-3-yl)thiophene-2-carboxamide (7) was obtained at a good yield of about 68 percent. The unsubstituted amide (7) was arylated through Pd (0)-catalyzed Suzuki–Miyaura cross-coupling, in the presence of tripotassium phosphate (K3PO4) as a base, and with 1,4-dioxane as a solvent. Moderate to good yields (66–81%) of newly synthesized derivatives were obtained. The geometry of the synthesized compounds (9a–9h) and other physical properties, like non-linear optical (NLO) properties, nuclear magnetic resonance (NMR), and other chemical reactivity descriptors, including the chemical hardness, electronic chemical potential, ionization potential, electron affinity, and electrophilicity index have also been calculated for the synthesized compounds. In this study, DFT calculations have been used to investigate the electronic structure of the synthesized compounds and to compute their NMR data. It was also observed that the computed NMR data manifested significant agreement with the experimental NMR results. Furthermore, compound (9f) exhibits a better non-linear optical response compared to all other compounds in the series. Based on frontier molecular orbital (FMO) analysis and the reactivity descriptors, compounds (9c) and (9h) were predicted to be the most chemically reactive, while (9d) was estimated to be the most stable among the examined series of compounds.

Giant magnon spin conductivity approaching the two-dimensional transport regime in ultrathin yttrium iron garnet films

Conductivities are key material parameters that govern various types of transport (electronic charge, spin, heat etc.) driven by thermodynamic forces. Magnons, the elementary excitations of the magnetic order, flow under the gradient of a magnon chemical potential in proportion to a magnon (spin) conductivity σm. The magnetic insulator yttrium iron garnet (YIG) is the material of choice for efficient magnon spin transport. Here we report an unexpected giant σm in record-thin YIG films with thicknesses down to 3.7 nm when the number of occupied two-dimensional (2D) subbands is reduced from a large number to a few, which corresponds to a transition from 3D to 2D magnon transport. We extract a 2D spin conductivity (≈1 S) at room temperature, comparable to the (electronic) spin conductivity of the high-mobility two-dimensional electron gas in GaAs quantum wells at millikelvin temperatures. Such high conductivities offer unique opportunities to develop low-dissipation magnon-based spintronic devices.

Crossed Andreev Reflection in Zigzag Phosphorene Nanoribbon Based Ferromagnet/Superconductor/Ferromagnet Junctions

We study the crossed Andreev reflection in zigzag phosphorene nanoribbon based ferromagnet/superconductor/ferromagnet junction. Only edge states, which are entirely detached from the bulk gap, involved in the transport process. The perfect crossed Andreev reflection, with the maximal nonlocal conductance −2e 2 /h, is addressed by setting the chemical potentials of the leads properly. At this situation, the local Andreev reflection and the electron tunneling are completely eliminated, the incoming electrons can only be reflected as electrons or transmitted as holes, corresponding to the electron reflection and the crossed Andreev reflection respectively. The nonlocal conductance oscillates periodically with the length and the chemical potential of the superconductor. Our study shows that the phosphorene based junction can be used as the quantum device to generate entangled-electrons.