Verification of Forecast Performance of a Rapid Refresh Wave Model Based on Wind–Wave Interaction Effect

In this study, we constructed a rapid refresh wave forecast model using sea winds from the Korea Local Analysis and Prediction System as input forcing data. The model evaluated the changes in forecast performance considering the influence of input wind–wave interaction, which is an important factor that determines forecast performance. The forecast performance was evaluated by comparing the forecast results of the wave model with the significant wave height, wave period, and wave direction provided by moored buoy observations. During the typhoon season, the model tended to underestimate the conditions, and the root mean square error (RMSE) was reduced by increasing the wind and wave interaction parameter. The best value of the interaction parameter that minimizes the RMSE was determined based on the results of the numerical experiments performed during the typhoon season. The forecast error in the typhoon season was higher than that observed in the analysis results of the non-typhoon season. This can be attributed to the variations of the wave energy caused by the relatively strong typhoon wind field considered in the wave model.

Correlation among the oxide ion polarizability, optical basicity and interaction parameter in Gd3+ ions doped oxyhalide borate glasses

A borate glasses doped with rare earth Gd3+ ion in the system [6OB2O3 + 30 L12O + x Gd2O3 + (10-x) BiCl3] is prepared by the conventional melt quenching method and their optical properties have been studied. The oxide ion polarizability parameter is calculating by using refractive index of glass materials, which is obtained from UV-Vis spectra. The borate glasses are known to possess high oxide ion polarizability, high refractive index, high basicity and low interaction parameter values. In this present study, theoretical calculation of basicity and interaction parameter, using oxide ion polarization, of the glass network has been addressed. A good linear correlation between the interaction parameter and basicity is observed.

Thermodynamic analysis of oligomeric blends by applying the Kirkwood-Buff theory of solutions

The accurate prediction of the thermodynamic properties of oligomeric blends and, in general, binary liquid mixtures from atomistic simulations is a challenging task. In this work we develop a methodology for the full thermodynamic analysis of oligomeric blends and the extraction of the Flory-Huggins interaction parameter from the Gibbs energy of mixing, combining Flory-Huggins thermodynamics with Kirkwood-Buff theory of solutions. We perform a series of Molecular Dynamics (MD) simulations of 2-methylpentane/n-heptane mixtures, at various mole fractions. Firstly we validate the forcefield we apply in our MD simulations, comparing the density and excess volume we obtain against the corresponding experimental estimates found in the literature. Then we calculate the Kirkwood-Buff integrals in the isothermal-isobaric (NpT) ensemble, applying the particle fluctuations method, and we extract the component activity coefficients, the excess Gibbs energy, the excess enthalpy, and the excess entropy of mixing as functions of the mole fraction. Finally we calculate the Flory-Huggins interaction parameter χ by interpreting the Gibbs energy of mixing in the framework of Flory-Huggins theory, and explore its dependence on composition. All results are compared against experimental measurements in order to evaluate our methodology. Agreement is found to be very good.

Chain-End Effects on Supramolecular Poly (Ethylene Glycol) Polymers

In this work we present a fundamental analysis based on small-angle scattering, linear rheology and differential scanning calorimetry (DSC) experiments of the role of different hydrogen bonding (H-bonding) types on the structure and dynamics of chain-end modified poly(ethylene glycol) (PEG) in bulk. As such bifunctional PEG with a molar mass below the entanglement mass Me is symmetrically end-functionalized with three different hydrogen bonding (H-bonding) groups: thymine-1-acetic acid (thy), diamino-triazine (dat) and 2-ureido-4[1H]-pyrimidinone (upy). A linear block copolymer structure and a Newtonian-like dynamics is observed for PEG-thy/dat while results for PEG-upy structure and dynamics reveal a sphere and a network-like behavior, respectively. These observations are concomitant with an increase of the Flory–Huggins interaction parameter from PEG-thy/dat to PEG-upy that is used to quantify the difference between the H-bonding types. The upy association into spherical clusters is established by the Percus–Yevick approximation that models the inter-particle structure factor for PEG-upy. Moreover, the viscosity study reveals for PEG-upy a shear thickening behavior interpreted in terms of the free path model and related to the time for PEG-upy to dissociate from the upy clusters, seen as virtual crosslinks of the formed network. Moreover, a second relaxation time of different nature is also obtained from the complex shear modulus measurements of PEG-upy by the inverse of the angular frequency where G’ and G’’ crosses from the network-like to glass-like transition relaxation time, which is related to the segmental friction of PEG-upy polymeric network strands. In fact, not only do PEG-thy/dat and PEG-upy have different viscoelastic properties, but the relaxation times found for PEG-upy are much slower than the ones for PEG-thy/dat. However, the activation energy related to the association dynamics is very similar for both PEG-thy/dat and PEG-upy. Concerning the segmental dynamics, the glass transition temperature obtained from both rheological and calorimetric analysis is similar and increases for PEG-upy while for PEG-thy/dat is almost independent of association behavior. Our results show how supramolecular PEG properties vary by modifying the H-bonding association type and changing the molecular Flory–Huggins interaction parameter, which can be further explored for possible applications.

EPR study of interlayer interaction in Gd2O3/Fe nanostructure

In this work, a nanoscale structure consisting of contacting layers of a metal of the iron subgroup and a rare earth metal oxide (REM) is considered. Such nanostructures have an interesting feature, which is that as a result of the contact of these layers, an increase in the galvanomagnetic, magneto-optical and kinetic properties of ferromagnetic metals are observed. Presumably, the enhancement is due to an increase in the magnetization of these metals, caused by the exchange f - d interaction between the unfilled f- and d-electron shells of the atoms that make up the contacting layers. The aim of this work is to find the possibility of such f - d exchange interaction by the EPR method. To compose the studied nanostructure, Fe used as it has the strongest magnetic properties in its subgroup. Gd2O3 was used as an REM oxide as one of the few oxides giving a significant signal in the EPR region. The Gd2O3/Fe nanostructure created by sequential electron-beam deposition of Gd2O3 and Fe layers on a sitall substrate. The thickness of the oxide and metal layers was 68 and 112 nm, respectively. EPR spectra were recorded at room temperature on a computerized spectrometer Radiopan 2547 SE / X at the frequency of 9.3 GHz. The set of the obtained spectra was processed using the OriginPro and MatLab programs, which confirmed their compliance with the Lorentz model. From the experimentally obtained EPR linewidth, the parameter of the exchange f - d interaction is determined under the condition of a number of assumptions. The value of the g-factor is also found. Comparison of the EPR parameters of the spectra of individual layers of Gd2O3 and Fe with the spectra of the Gd2O3/Fe nanostructure composed of them, including the value of the g factor and the exchange interaction parameter, suggests that the presence of an iron layer affects the EPR spectrum of the REM oxide layer Gd2O3. The exchange interaction parameter increases from 985 to 4685 (rel. units), the g-factor decreases from 3.5 to 2.4. The most probable reason for the change in the spectrum is the exchange f - d interaction between atoms with unfilled f- and d-electron shells that are parts of the contacting layers.

Phase Diagram of Binary Alloy Nanoparticles under High Pressure

CALPHAD (CALculation of PHAse Diagram) is a useful tool to construct phase diagrams of various materials under different thermodynamic conditions. Researchers have extended the use of the CALPHAD method to nanophase diagrams and pressure phase diagrams. In this study, the phase diagram of an arbitrary A–B nanoparticle system under pressure was investigated. The effects of the interaction parameter and excess volume were investigated with increasing pressure. The eutectic temperature was found to decrease in most cases, except when the interaction parameter in the liquid was zero and that in the solid was positive, while the excess volume parameter of the liquid was positive. Under these conditions, the eutectic temperature increased with increasing pressure.