4He experiments can serve as a database for determining the three-nucleon force

We report on microscopic calculations for the 4He compound system in the framework of the resonating group model employing realistic nucleon-nucleon and three nucleon forces. The resulting scattering phase shifts are compared to those of a comprehensive R-matrix analysis of all data in this system, which are available in numerical form. The agreement between calculation and analysis is in most cases very good. Adding three-nucleon forces yields in many cases large effects. For a few cases the new agreement is striking. We relate some differencies between calculation and analysis to specific data and discuss neccessary experiments to clarify the situation. From the results we conclude that the data of the 4He system might be well suited to determine the structure of the three-nucleon force.Comment: title changed,note added, format of figures changed, appearance of figures in black-and-white changed, Phys. Rev. C accepte

Prediction of specific biomolecule adsorption on silica surfaces as a function of pH and particle size

Silica nanostructures are biologically available and find wide applications for drug delivery, catalysts, separation processes, and composites. However, specific adsorption of biomolecules on silica surfaces and control in biomimetic synthesis remain largely unpredictable. In this contribution, the variability and control of peptide adsorption on silica nanoparticle surfaces is explained as a function of pH, particle diameter, and peptide electrostatic charge using molecular dynamics simulations with the CHARMM-INTERFACE force field. Adsorption free energies and specific binding residues are analyzed in molecular detail, providing experimentally elusive, atomic-level information on the complex dynamics of aqueous electric double layers in contact with biological molecules. Tunable contributions to adsorption are described in the context of specific silica surface chemistry, including ion pairing, hydrogen bonds, hydrophobic interactions, and conformation effects. Remarkable agreement is found for computed peptide binding as a function of pH and particle size versus experimental adsorption isotherms and zeta-potentials. Representative surface models were built using characterization of the silica surfaces by TEM, SEM, BET, TGA, ζ-potential, and surface titration measurements. The results show that the recently introduced interatomic potentials (Emami et al. Chem. Mater. 2014, 26, 2647) enable computational screening of a limitless number of silica interfaces to predict the binding of drugs, cell receptors, polymers, surfactants, and gases under realistic solution conditions at the scale of 1 to 100 nm. The highly specific binding outcomes underline the significance of the surface chemistry, pH, and topography

Coupled Phonons, Magnetic Excitations and Ferroelectricity in AlFeO3: Raman and First-principles Studies

We determine the nature of coupled phonons and magnetic excitations in AlFeO3 using inelastic light scattering from 5 K to 315 K covering a spectral range from 100-2200 cm-1 and complementary first-principles density functional theory-based calculations. A strong spin-phonon coupling and magnetic ordering induced phonon renormalization are evident in (a) anomalous temperature dependence of many modes with frequencies below 850 cm-1, particularly near the magnetic transition temperature Tc ~ 250 K, (b) distinct changes in band positions of high frequency Raman bands between 1100-1800 cm-1, in particular a broad mode near 1250 cm-1 appears only below Tc attributed to the two-magnon Raman scattering. We also observe weak anomalies in the mode frequencies at ~ 100 K, due to a magnetically driven ferroelectric phase transition. Understanding of these experimental observations has been possible on the basis of first-principles calculations of phonons spectrum and their coupling with spins

Formation of molecular hydrogen on analogues of interstellar dust grains: experiments and modelling

Molecular hydrogen has an important role in the early stages of star formation as well as in the production of many other molecules that have been detected in the interstellar medium. In this review we show that it is now possible to study the formation of molecular hydrogen in simulated astrophysical environments. Since the formation of molecular hydrogen is believed to take place on dust grains, we show that surface science techniques such as thermal desorption and time-of-flight can be used to measure the recombination efficiency, the kinetics of reaction and the dynamics of desorption. The analysis of the experimental results using rate equations gives useful insight on the mechanisms of reaction and yields values of parameters that are used in theoretical models of interstellar cloud chemistry.Comment: 23 pages, 7 figs. Published in the J. Phys.: Conf. Se

Momentum-resolved lattice dynamics of parent and electron-doped Sr2_{2}IrO4_{4}

The mixing of orbital and spin character in the wave functions of the $5d$ iridates has led to predictions of strong couplings among their lattice, electronic and magnetic degrees of freedom. As well as realizing a novel spin-orbit assisted Mott-insulating ground state, the perovskite iridate Sr$_{2}$IrO$_{4}$ has strong similarities with the cuprate La$_{2}$CuO$_{4}$, which on doping hosts a charge-density wave that appears intimately connected to high-temperature superconductivity. These phenomena can be sensitively probed through momentum-resolved measurements of the lattice dynamics, made possible by meV-resolution inelastic x-ray scattering. Here we report the first such measurements for both parent and electron-doped Sr$_{2}$IrO$_{4}$. We find that the low-energy phonon dispersions and intensities in both compounds are well described by the same nonmagnetic density functional theory calculation. In the parent compound, no changes of the phonons on magnetic ordering are discernible within the experimental resolution, and in the doped compound no anomalies are apparent due to charge-density waves. These measurements extend our knowledge of the lattice properties of (Sr$_{1-x}$La$_{x}$)$_{2}$IrO$_{4}$ and constrain the couplings of the phonons to magnetic and charge order.Comment: 8 pages, 6 figures (+ 12 pages, 6 figures of supplemental material

Nonlinear Radiation Pressure and Stochasticity in Ultraintense Laser Fields

The radiation force on a single electron in an ultraintense plane wave ($a = eE/mc\omega \sim 1$) is calculated and shown to be proportional to $a^4$ in the high-$a$ limit for arbitrary waveform and polarization. The cyclotron motion of an electron in a constant magnetic field and an ultraintense plane wave is numerically found to be quasiperiodic even in the high-$a$ limit if the magnetic field is not too strong, as suggested by previous analytical work. A strong magnetic field causes highly chaotic electron motion and the boundary of the highly chaotic region of parameter space is determined numerically. Applications to experiments and astrophysics are briefly discussed.Comment: 5 pages, 4 figures; uses RevTex, epsf macros. Corrected, expanded versio

Semi-supervised Convolutional Neural Networks for Flood Mapping using Multi-modal Remote Sensing Data

When floods hit populated areas, quick detection of flooded areas is crucial for initial response by local government, residents, and volunteers. Space-borne polarimetric synthetic aperture radar (PolSAR) is an authoritative data sources for flood mapping since it can be acquired immediately after a disaster even at night time or cloudy weather. Conventionally, a lot of domain-specific heuristic knowledge has been applied for PolSAR flood mapping, but their performance still suffers from confusing pixels caused by irregular reflections of radar waves. Optical images are another data source that can be used to detect flooded areas due to their high spectral correlation with the open water surface. However, they are often affected by day, night, or severe weather conditions (i.e., cloud). This paper presents a convolution neural network (CNN) based multimodal approach utilizing the advantages of both PolSAR and optical images for flood mapping. First, reference training data is retrieved from optical images by manual annotation. Since clouds may appear in the optical image, only areas with a clear view of flooded or non-flooded are annotated. Then, a semisupervised polarimetric-features-aided CNN is utilized for flood mapping using PolSAR data. The proposed model not only can handle the issue of learning with incomplete ground truth but also can leverage a large portion of unlabelled pixels for learning. Moreover, our model takes the advantages of expert knowledge on scattering interpretation to incorporate polarimetric-features as the input. Experiments results are given for the flood event that occurred in Sendai, Japan, on 12th March 2011. The experiments show that our framework can map flooded area with high accuracy (F1 = 96:12) and outperform conventional flood mapping methods

Phonon Properties of Knbo3 and Ktao3 from First-Principles Calculations

The frequencies of transverse-optical $\Gamma$ phonons in KNbO$_3$ and KTaO$_3$ are calculated in the frozen-phonon scheme making use of the full-potential linearized muffin-tin orbital method. The calculated frequencies in the cubic phase of KNbO$_3$ and in the tetragonal ferroelectric phase are in good agreement with experimental data. For KTaO$_3$, the effect of lattice volume was found to be substantial on the frequency of the soft mode, but rather small on the relative displacement patterns of atoms in all three modes of the $T_{1u}$ symmetry. The TO frequencies in KTaO$_3$ are found to be of the order of, but somehow higher than, the corresponding frequencies in cubic KNbO$_3$.Comment: 8 pages + 1 LaTeX figure, Revtex 3.0, SISSA-CM-94-00

Modeling the effects of concentration of solid nanoparticles in liquid feedstock injection on high-velocity suspension flame spray process

This paper presents the effects of the concentration of solid nanoparticles in the liquid feedstock injection on the high-velocity suspension flame spray (HVSFS) process. Four different concentrations of solid nanoparticles in suspension droplets with various droplet diameters are used to study gas dynamics, vaporization rate, and secondary breakup. Two types of injections, viz. surface and group, are used. The group-type injection increases the efficiency of droplet disintegration and the evaporation process and reduces the gas cooling. The initiation of the fragmentation process is difficult for small droplets carrying a high concentration of nanoparticles. Also, smaller droplets undergo rapid vaporization, leaving clogs of nanoparticles in the middle of the barrel. For larger droplets, severe fragmentation occurs inside the combustion chamber. For a higher concentration of nanoparticles, droplets exit the gun without complete evaporation. The results suggest that, in coating applications involving a higher concentration of nanoparticles, smaller droplet sizes are preferred