Molecular vibrations and lattice dynamics of ortho-terphenyl

Infrared and Raman spectra of crystalline, melted and solvated ortho-terphenyl and its perdeuterated isotopomer, D₁₄-ortho-tephenyl, have been recorded. Optimized geometries and vibrational frequencies were calculated by the semiempirical RHF/AM1 method and by DFT using the B3LYP functional and 6–31G(d) basis set. In both cases the lowest energy conformation is of C₂ symmetry. With the scaled AM1 and B3LYP/6-31G(d) force fields the average error in reproducing the experimental molecular vibrational frequencies is 13cm^?1 and 5cm^?1, respectively. The AM1 potential energy surface for phenyl torsions was mapped on a 15° grid. The barrier to concerted internal rotation is estimated to lie between 3 kJ mol^?1 and 6kJ mol^?1. The calculations of the lattice dynamics at k = 0 in the low temperature fully ordered crystal phase of parent and deuterated ortho-terphenyl were performed with inclusion of six low lying intramolecular vibrations. The conformational change of the ortho-terphenyl molecule induced by crystal packing forces was taken into account by re-defining the unperturbed molecular vibrational state. Although an accurate assignment of lattice vibrations was not possible, the calculated spectra give quite a reasonable picture of the low frequency dynamics in crystalline ortho-terphenyl. The relevance of the results obtained to the glass forming property of ortho-terphenyl is discussed.     

Charge transport in melt-dispersed carbon nanotubes

We investigate the effect of interfacial stabilizer on charge transport in polymer-dispersed carbon nanotubes. Despite mechanical contact, samples with dispersant show poor conductivity, which we attribute to a robust interfacial layer between contacted nanotubes. In comparison, results obtained when nanotubes are mechanically mixed into polymer melts without dispersant show much better conductivity. The difference is striking; at comparable loading, neat melt composites have resistivities five orders of magnitude smaller than those containing interfacial stabilizer. Our results highlight a fundamental issue for the engineering of conducting carbon nanotube composites; dispersion stability will typically be achieved at the expense of conductivity.     

Breakup of carbon nanotube flocs in microfluidic traps

The critical stress to break flocs of multiwalled-carbon nanotubes suspended in low-molecular-weight polymer fluid is measured in planar elongational flow. Through image analysis of aggregates and their fragments, the extension rate of the flow and the size and aspect ratio of the aggregates are measured in real time. While trapping an aggregate at the stagnation point of the device, the flow rate is increased continually and breaking events are recorded, establishing a correlation between aggregate size and the critical elongation stress for fragmentation sigma. This relationship resembles that for the breakup of flocs comprising spherical particles, yet it indicates that the strength of these fibrous flocs depends much more strongly on the local particle concentration. Fracture avalanches (or cascades) are also observed.     

Synthesis and molecular docking study of novel COVID-19 inhibitors

In 2020, the world tried to combat the corona virus (COVID-19) pandemic. A proven treatment method specific to Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) is still not found. In this study, seven new antiviral compounds were designed for COVID-19 treatment. The ability of these compounds to inhibit COVID-19’s RNA processing was calculated by the molecular docking study. It has been observed that the compounds can have high binding affinities especially against NSP12 (between -9.06 and -8.00 kcal/mol). The molecular dynamics simulation of NSP12-ZG 7 complex proved the stability of interaction. The synthesis of two most active molecules was performed by one-pot reaction and characterized by FT-IR, ¹H-NMR, ¹³C-NMR, and mass spectroscopy. The compounds presented with their synthesis are inhibitory core structures against SARS-CoV-2 infection.     

Parity conservation and the Euclidean field formulation of relativistic quantum field theories

A method to construct Euclidean covariant fields corresponding to a relativistic quantum field theory with arbitrary spins is presented. The constructed fields act on a state space with an indefinite inner product, they commute (or anticommute) totally and (except for hermitian Fermion fields) adjoint relativistic fields correspond to adjoint Euclidean fields. The cases where this method can be applied include all Gårding-Wightman theories invariant under space inversion.     

Rheology of concentrated carbon nanotube suspensions

The rheological properties of non-Brownian carbon nanotube suspensions are measured over a range of nanotube volume fractions spanning the transition from semidilute to concentrated. The polymer-stabilized nanotubes are "sticky" and form a quiescent elastic network with a well-defined shear modulus and yield stress that both depend strongly on nanotube volume fraction with different but related critical exponents. We compare controlled-strain-rate and controlled-stress measurements of yielding in shear flow, and we study the effect of slow periodic stress reversal on yielding and the arrest of flow. Our measurements support a universal scaling of both the linear viscoelastic and steady-shear viscometric response. The former allows us to extract the elastic shear modulus of semidilute nanotube networks for values that are near or below the resolution limit of the rheometers used, while the latter provides a similar extrapolation of the yield stress. A simple scaling argument is used to model the dependence of yield stress and elastic modulus on concentration.     

Critical properties of non-spherical molecule fluids from the virial expansion

Critical constants of pure fluids (as important reference data in constructing vapour-liquid phase diagrams and basic input of various estimation methods) were determined for systems of non-spherical Kihara molecules; values of the critical temperature, density, compression factor and pressure of fluids composed of prolate and oblate molecules were evaluated from the fourth-order virial expansion. The second and third virial coefficients of the Kihara molecules were determined by applying the recently proposed method in which the effect of molecular core geometry and functional dependence of a pair interaction on the surface-surface distance are factorized and the former contribution determined from a formula for the corresponding hard convex body virial coefficient. The virial expansion for non-spherical Kihara molecules is applied to determine the critical constants of n-alkanes (methane to octane) and cyclic hydrocarbons (cyclopentane, cyclohexane, benzene and naphthalene); a fair agreement with experimental data was found.