Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED Materials

A united atom force field is empirically derived by minimizing the difference between experimental and simulated crystal cells and melting temperatures for eight compounds representative of organic electronic materials used in OLEDs and other devices: biphenyl, carbazole, fluorene, 9,9′-(1,3-phenylene)bis(9H-carbazole)-1,3-bis(N-carbazolyl)benzene (mCP), 4,4′-bis(N-carbazolyl)-1,1′-biphenyl (pCBP), phenazine, phenylcarbazole, and triphenylamine. The force field is verified against dispersion-corrected DFT calculations and shown to also successfully reproduce the crystal structure for two larger compounds employed as hosts in phosphorescent and thermally activated delayed fluorescence OLEDs: N,N′-di(1-naphthyl)-N,N′-diphenyl-(1,1′-biphenyl)-4,4′-diamine (NPD), and 1,3,5-tri(1-phenyl-1H-benzo[d]imidazol-2-yl)phenyl (TPBI). The good performances of the force field coupled to the large computational savings granted by the united atom approximation make it an ideal choice for the simulation of the morphology of emissive layers for OLED materials in crystalline or glassy phases.

Water adsorption in hydrophilic zeolites: experiment and simulation

We have measured experimental adsorption isotherms of water in zeolite LTA4A, and studied the regeneration process by performing subsequent adsorption cycles after degassing at different temperatures. We observed incomplete desorption at low temperatures, and cation rearrangement at successive adsorption cycles. We also developed a new molecular simulation force field able to reproduce experimental adsorption isotherms in the range of temperatures between 273 K and 374 K. Small deviations observed at high pressures are attributed to the change in the water dipole moment at high loadings. The force field correctly describes the preferential adsorption sites of water at different pressures. We tested the influence of the zeolite structure, framework flexibility, and cation mobility when considering adsorption and diffusion of water. Finally, we performed checks on force field transferability between different hydrophilic zeolite types, concluding that classical, non-polarizable water force fields are not transferable.

Magnetization reversal of ferromagnetic nanowires studied by magnetic force microscopy

The magnetization reversal of two-dimensional arrays of parallel ferromagnetic Fe nanowires embedded in nanoporous alumina templates has been studied. By combining bulk magnetization measurements (superconducting quantum interference device magnetometry) with field-dependent magnetic force microscopy (MFM), we have been able to decompose the macroscopic hysteresis loop in terms of the irreversible magnetic responses of individual nanowires. The latter are found to behave as monodomain ferromagnetic needles, with hysteresis loops displaced (asymmetric) as a consequence of the strong dipolar interactions between them. The application of field-dependent MFM provides a microscopic method to obtain the hysteresis curve of the array, by simply registering the fraction of up and down magnetized wires as a function of applied field. The observed deviations from the rectangular shape of the macroscopic hysteresis loop of the array can be ascribed to the spatial variation of the dipolar field through the inhomogeneously filled membrane. The system studied proves to be an excellent example of the two-dimensional classical Preisach model, well known from the field of hysteresis modeling and micromagnetism.

Force-free twisted magnetospheres of neutron stars

Context. The X-ray spectra observed in the persistent emission of magnetars are evidence for the existence of a magnetosphere. The high-energy part of the spectra is explained by resonant cyclotron upscattering of soft thermal photons in a twisted magnetosphere, which has motivated an increasing number of efforts to improve and generalize existing magnetosphere models. Aims. We want to build more general configurations of twisted, force-free magnetospheres as a first step to understanding the role played by the magnetic field geometry in the observed spectra. Methods. First we reviewed and extended previous analytical works to assess the viability and limitations of semi-analytical approaches. Second, we built a numerical code able to relax an initial configuration of a nonrotating magnetosphere to a force-free geometry, provided any arbitrary form of the magnetic field at the star surface. The numerical code is based on a finite-difference time-domain, divergence-free, and conservative scheme, based of the magneto-frictional method used in other scenarios. Results. We obtain new numerical configurations of twisted magnetospheres, with distributions of twist and currents that differ from previous analytical solutions. The range of global twist of the new family of solutions is similar to the existing semi-analytical models (up to some radians), but the achieved geometry may be quite different. Conclusions. The geometry of twisted, force-free magnetospheres shows a wider variety of possibilities than previously considered. This has implications for the observed spectra and opens the possibility of implementing alternative models in simulations of radiative transfer aiming at providing spectra to be compared with observations.

The influence of magnetic field geometry on magnetars X-ray spectra

Nowadays, the analysis of the X-ray spectra of magnetically powered neutron stars or magnetars is one of the most valuable tools to gain insight into the physical processes occurring in their interiors and magnetospheres. In particular, the magnetospheric plasma leaves a strong imprint on the observed X-ray spectrum by means of Compton up-scattering of the thermal radiation coming from the star surface. Motivated by the increased quality of the observational data, much theoretical work has been devoted to develop Monte Carlo (MC) codes that incorporate the effects of resonant Compton scattering (RCS) in the modeling of radiative transfer of photons through the magnetosphere. The two key ingredients in this simulations are the kinetic plasma properties and the magnetic field (MF) configuration. The MF geometry is expected to be complex, but up to now only mathematically simple solutions (self-similar solutions) have been employed. In this work, we discuss the effects of new, more realistic, MF geometries on synthetic spectra. We use new force-free solutions [14] in a previously developed MC code [9] to assess the influence of MF geometry on the emerging spectra. Our main result is that the shape of the final spectrum is mostly sensitive to uncertain parameters of the magnetospheric plasma, but the MF geometry plays an important role on the angle-dependence of the spectra.