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Differences in your socio-demographic determining factors associated with undernutrition in children aged <A few years inside urban along with countryside parts of Bangladesh assessed with the Upvc composite List associated with Anthropometric Failure.
Carbon nanotubes (CNTs) have a wide range of applications in nanotechnology engineering. This research aims to quantify the effect of wall vibration on n-decane molecules' diffusion in double-walled CNTs (DWNTs) with different diameters and determine the diffusion mechanisms behind it. Molecular dynamics simulations are performed to generate mass density profiles of confined n-decane molecules. The root mean square fluctuation and mean squared displacement analyses show that the confinement suppresses n-decane molecules' fluctuations. A self-diffusion coefficient of n-decane molecules in a 13.6 Å-diameter DWNT is the largest. However, the vibration enhancement of the n-decane molecules' diffusion in a 27.1 Å-diameter DWNT is 207%, more extensive than that in 13.6 Å-diameter and 10.8 Å-diameter DWNTs. The n-decane-CNT attractive interactions, extreme confinement, and surface friction affect the n-decane molecules' diffusion in CNTs with vibration.Single-reference methods such as Hartree-Fock-based coupled cluster theory are well known for their accuracy and efficiency for weakly correlated systems. For strongly correlated systems, more sophisticated methods are needed. Recent studies have revealed the potential of the antisymmetrized geminal power (AGP) as an excellent initial reference for the strong correlation problem. While these studies improved on AGP by linear correlators, we explore some non-linear exponential Ansätze in this paper. We investigate two approaches in particular. Similar to Wahlen-Strothman et al. [Phys. Rev. B 91, 041114(R) (2015)], we show that the similarity transformed Hamiltonian with a Hilbert-space Jastrow operator is summable to all orders and can be solved over AGP by projecting the Schrödinger equation. The second approach is based on approximating the unitary pair-hopper Ansatz recently proposed for application on a quantum computer. We report benchmark numerical calculations against the ground state of the pairing Hamiltonian for both of these approaches.The adsorption kinetics and thermodynamic properties of a binary mixture on a square lattice are studied using the random sequential adsorption with surface diffusion (RSAD). We compare the adsorption of binary species with different equilibrium rate constants and effective rates of adsorption to a surface and find that the temporal evolution of surface coverages of both species can be obtained through the use of the blocking function of a system with irreversible adsorption of highly diffusive particles. Binary mixtures, when one of the components follows the random sequential adsorption (RSA) without surface diffusion and the other follows the RSAD model, display competitive adsorption in addition to cooperative phenomena. Specifically, (i) species replacement occurs over a long period of time, while the total coverage remains unchanged after a short time, (ii) the presence of the RSAD component shifts the jamming coverage to the higher values, and (iii) the maximum jamming coverage is obtained when the effective adsorption of the RSA type components is lower than the other adsorbing particles.While the anomalous non-additive size-dependencies of static dipole polarizabilities and van der Waals C6 dispersion coefficients of carbon fullerenes are well established, the widespread reported scalings for the latter (ranging from N2.2 to N2.8) call for a comprehensive first-principles investigation. With a highly efficient implementation of the linear complex polarization propagator, we have performed Hartree-Fock and Kohn-Sham density functional theory calculations of the frequency-dependent polarizabilities for fullerenes consisting of up to 540 carbon atoms. Our results for the static polarizabilities and C6 coefficients show scalings of N1.2 and N2.2, respectively, thereby deviating significantly from the previously reported values obtained with the use of semi-classical/empirical methods. Arguably, our reported values are the most accurate to date as they represent the first ab initio or first-principles treatment of fullerenes up to a convincing system size.Viscosity of organic liquids is an important physical property in applications of printing, pharmaceuticals, oil extracting, engineering, and chemical processes. Experimental measurement is a direct but time-consuming process. Accurately predicting the viscosity with a broad range of chemical diversity is still a great challenge. In this work, a protocol named Variable Force Field (VaFF) was implemented to efficiently vary the force field parameters, especially λvdW, for the van der Waals term for the shear viscosity prediction of 75 organic liquid molecules with viscosity ranging from -9 to 0 in their nature logarithm and containing diverse chemical functional groups, such as alcoholic hydroxyl, carbonyl, and halogenated groups. Feature learning was applied for the viscosity prediction, and the selected features indicated that the hydrogen bonding interactions and the number of atoms and rings play important roles in the property of viscosity. The shear viscosity prediction of alcohols is very difficult owing to the existence of relative strong intermolecular hydrogen bonding interaction as reflected by density functional theory binding energies. https://www.selleckchem.com/products/plerixafor-8hcl-db06809.html From radial and spatial distribution functions of methanol, we found that the van der Waals related parameters λvdW are more crucial to the viscosity prediction than the rotation related parameters, λtor. With the variable λvdW-based all-atom optimized potentials for liquid simulations force field, a great improvement was observed in the viscosity prediction for alcohols. The simplicity and uniformity of VaFF make it an efficient tool for the prediction of viscosity and other related properties in the rational design of materials with the specific properties.The rovibronic structure of A2Σ+, B2Π, and C2Π states of nitric oxide (NO) is studied with the aim of producing comprehensive line lists for its near ultraviolet spectrum. Empirical energy levels for the three electronic states are determined using a combination of the empirical measured active rotation-vibration energy level (MARVEL) procedure and ab initio calculations, and the available experimental data are critically evaluated. Ab initio methods that deal simultaneously with the Rydberg-like A2Σ+ and C2Π and the valence B2Π state are tested. Methods of modeling the sharp avoided crossing between the B2Π and C2Π states are tested. A rovibronic Hamiltonian matrix is constructed using the variational nuclear motion program Duo whose eigenvalues are fitted to the MARVEL. The matrix also includes coupling terms obtained from the refinement of the ab initio potential energy and spin-orbit coupling curves. Calculated and observed energy levels agree well with each other, validating the applicability of our method and providing a useful model for this open shell system.
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