Energy of Stable Half-Quantum Vortex in Equal-Spin-Pairing

In the triplet equal-spin-pairing states of both 3He-A phase and Sr2RuO4 superconductor, existence of Half-Quantum Vortices HQVs are possible. The vortices carry half-integer multiples of magnetic quantum flux (hc/2e). To obtain equilibrium condition for such systems, one has to take into account not only weak interaction energy but also effects of Landau Fermi liquid. Our method is based on the explanation of the HQV in terms of a BCS-like wave function with a spin-dependent boots. We have considered l=2 order effects of the Landau Fermi liquid. We have shown that the effects of Landau Fermi liquid interaction with l=2 are negligible. In stable HQV, an effective Zeeman field exists. In the thermodynamic stability state, the effective Zeeman field produces a non-zero spin polarization in addition to the polarization of external magnetic field

Complex Frequency-Dependent Polarizability through the π → π* Excitation Energy of Azobenzene Molecules by a Combined Charge- Transfer and Point-Dipole Interaction Model

The complex frequency-dependent polarizability and π → π* excitation energy of azobenzene compounds are investigated by a combined charge-transfer and point-dipole interaction (CT/PDI) model. To parametrize the model, we adopted timedependent density functional theory (TDDFT) calculations of the frequency-dependent polarizability extended with excited-state lifetimes to include also its imaginary part. The results of the CT/PDI model are compared with the TDDFT calculations and experimental data demonstrating that the CT/PDI model is fully capable to reproduce the static polarizability as well as the π → π* excitation energy for these compounds. In particular, azobenzene molecules with different functional groups in the para-position have been included serving as a severe test of the model. The π → π* excitation is to a large extent localized to the azo bond, and substituting with electron-donating or electron-attracting groups on the phenyl rings results in charge-transfer effects and a shift in the excitation energy giving rise to azobenzene compounds with a range of different colors. In the CT/PDI model, the π → π* excitation in azobenzenes is manifested as drastically increasing atomic induced dipole moments in the azo group as well as in the adjacent carbon atoms, whereas the shifts in the excitation energies are due to chargetransfer effects

Solvent Effects on Optical Rotation: On the Balance between Hydrogen Bonding and Shifts in Dihedral Angles

Optical rotations of several conformers of four fluorinated molecules containing the 1-naphthalene or 4-(benzyloxy)phenyl group at the stereocenter have been calculated both in the gas phase and in an aqueous environment. For the compounds containing the 4-(benzyloxy)phenyl group, solvent effects on the optical rotations have also been investigated in chloroform as solvent. Optical rotations have been obtained by time-dependent density functional theory (TDDFT) with the CAM-B3LYP functional and the aug-cc-pVDZ basis set at λ = 589 nm. Implicit and explicit solvent effects were investigated through the polarizable continuum model (PCM) and a microsolvation approach in conjunction with PCM, respectively. In the latter model, solvent molecules are considered as an explicit solvent and their positions are obtained by geometry optimizations for different conformers of the chiral molecule. For molecules containing the 1-naphthalene group, this model gives the same optical rotation signs for all conformers as compared to both gas phase and PCM results and reduces absolute deviations between calculations and experiment. Also, the microsolvation model reproduces the sign of the experimental optical rotations for the molecules containing the 4-(benzyloxy)phenyl group using both water and chloroform as solvent. In a microsolvation model, however, the water and chloroform solvent molecules have similar hydrogen bonds but different effects on the conformation and thereby on the optical rotation since one dihedral angle, having a large effect on the optical rotation, is strongly sensitive to hydrogen bonding to water but not to chloroform. Our investigations demonstrate that a microsolvation approach in conjunction with PCM predicts optical rotations in reasonable agreements with experiments for both sign and magnitude

Optical Rotation Calculations for a Set of Pyrrole Compounds

Optical rotation of 14 molecules containing the pyrrole group is calculated by employing both time-dependent density functional theory (TDDFT) with the CAM-B3LYP functional and the second-order approximate coupled-cluster singles and doubles (CC2) method. All optical rotations have been provided using the aug-cc-pVDZ basis set at \uce\ubb = 589 nm. The two methods predict similar results for both sign and magnitude for the optical rotation of all molecules. The obtained signs are consistent with experiments as well, although several conformers for four molecules needed to be studied to reproduce the experimental sign. We have also calculated excitation energies and rotatory strengths for the six lowest lying electronic transitions for several conformers of the two smallest molecules and found that each rotatory strength has various contributions for each conformer which can cause different optical rotations for different conformers of a molecule. Our results illustrate that both methods are able to reproduce the experimental optical rotations, and that the CAM-B3LYP functional, the least computationally expensive method used here, is an applicable and reliable method to predict the optical rotation for these molecules in line with previous studies

Optical Rotation Calculations for Fluorinated Alcohols, Amines, Amides, and Esters

We have calculated the optical rotation at \uce\ubb = 589 nm for 45 fluorinated alcohols, amines, amides, and esters using both time-dependent density functional theory (TDDFT) with the CAM-B3LYP functional and the second-order approximate coupled-cluster singles and doubles (CC2) method, where the aug-cc-pVDZ basis set was adopted in both methods. Comparison of CAM-B3LYP and CC2 results to experiments illustrates that both methods are able to reproduce the experimental optical rotation results for both sign and magnitude. Several conformers for molecules containing the benzyloxy and naphthalene groups needed to be considered to obtain consistent signs with experiments, and these conformers are discussed in detail. We have also used a two-point inverse power extrapolation of the basis set to investigate the optical rotation in the basis set limit at the CC2 level, however, we only found small differences compared to the aug-cc-pVTZ results. Our results demonstrate that the least computationally expensive method investigated here, the CAM-B3LYP functional with the aug-cc-pVDZ basis set, is a reliable method to predict the optical rotation for large molecules and thereby the absolute configuration of chiral molecules

Slag Properties in the Primary Production Process of Mn-Ferroalloys.

The thermodynamic and kinetic properties of the carbothermic reduction of MnO in the five-component slag, MnO-SiO2-CaO-MgO-Al2O3, is critical in the production process of Mn-ferroalloys. While the reduction rate is mainly dependent on the presence of a solid MnO phase in the slag for Mn-Fe-alloys, the rate for the Mn-Si-Fe alloys has two distinct steps, a slow step followed by a fast step. The extent of the slow step has been shown to be dependent on the S content in the slag. The thermo-physical properties of viscosity, density, interfacial tension and electrical resistivity is reviewed, and these properties are mainly determined by the total basicity

Solvent Effects on Optical Rotation: On the Balance between Hydrogen Bonding and Shifts in Dihedral Angles

Optical rotations of several conformers of four fluorinated molecules containing the 1-naphthalene or 4-(benzyloxy)phenyl group at the stereocenter have been calculated both in the gas phase and in an aqueous environment. For the compounds containing the 4-(benzyloxy)phenyl group, solvent effects on the optical rotations have also been investigated in chloroform as solvent. Optical rotations have been obtained by time-dependent density functional theory (TDDFT) with the CAM-B3LYP functional and the aug-cc-pVDZ basis set at \uce\ubb = 589 nm. Implicit and explicit solvent effects were investigated through the polarizable continuum model (PCM) and a microsolvation approach in conjunction with PCM, respectively. In the latter model, solvent molecules are considered as an explicit solvent and their positions are obtained by geometry optimizations for different conformers of the chiral molecule. For molecules containing the 1-naphthalene group, this model gives the same optical rotation signs for all conformers as compared to both gas phase and PCM results and reduces absolute deviations between calculations and experiment. Also, the microsolvation model reproduces the sign of the experimental optical rotations for the molecules containing the 4-(benzyloxy)phenyl group using both water and chloroform as solvent. In a microsolvation model, however, the water and chloroform solvent molecules have similar hydrogen bonds but different effects on the conformation and thereby on the optical rotation since one dihedral angle, having a large effect on the optical rotation, is strongly sensitive to hydrogen bonding to water but not to chloroform. Our investigations demonstrate that a microsolvation approach in conjunction with PCM predicts optical rotations in reasonable agreements with experiments for both sign and magnitude

Slag Properties in the Primary Production Process of Mn-Ferroalloys.

The thermodynamic and kinetic properties of the carbothermic reduction of MnO in the five-component slag, MnO-SiO2-CaO-MgO-Al2O3, is critical in the production process of Mn-ferroalloys. While the reduction rate is mainly dependent on the presence of a solid MnO phase in the slag for Mn-Fe-alloys, the rate for the Mn-Si-Fe alloys has two distinct steps, a slow step followed by a fast step. The extent of the slow step has been shown to be dependent on the S content in the slag. The thermo-physical properties of viscosity, density, interfacial tension and electrical resistivity is reviewed, and these properties are mainly determined by the total basicity.acceptedVersio

Slag Properties in the Primary Production Process of Mn-Ferroalloys.

The present study has investigated the influence of sulfur content in synthetic FeMn and SiMn from 0 to 1.00 wt pct on interfacial properties between these ferroalloys and slags. The effect of experimental parameters such as temperature and holding time was evaluated. Interfacial interaction between ferroalloys and slags was characterized by interfacial tension and apparent contact angle between metal and slag, measured based on the Young–Laplace equation and an inverse modelling approach developed in OpenFOAM. The results show that sulfur has a significant influence on both interfacial tension and apparent contact angle, decreasing both values and promoting the formation of a metal-slag mixture. Despite the fact that sulfur was added only to the ferroalloys, most of sulfur is distributed into slag after reactions with the metal phase. Increasing the maximum experimental temperature in the sessile drop furnace also resulted in a decrease of both interfacial properties, resulting in higher mass transfer rates and intensive reactions between metal and slag. The effect of holding time demonstrated that after reaching equilibrium in FeMn-slag and SiMn-slag systems (both with and without sulfur), interfacial tension and apparent contact angle remain constant