Thermal effects on CH3_3NH3_3PbI3_3 perovskite from ab-initio molecular dynamics simulations

We present a molecular dynamics simulation study of CH$_3$NH$_3$PbI$_3$ based on forces calculated from density functional theory. The simulation were performed on model systems having 8 and 27 unit cells, and for a total simulation time of 40 ps in each case. Analysis of the finite size effects, in particular the mobility of the organic component, suggests that the smaller system is over correlated through the long range electrostatic interaction. In the larger system this finite size artifact is relaxed producing a more reliable description of the anisotropic rotational behavior of the methyl ammonium molecules. The thermal effects on the optical properties of the system were also analyzed. The HOMO-LUMO energy gap fluctuates around its central value with a standard deviation of approximately 0.1 eV. The projected density of states consistently place the Fermi level on the $p$ orbitals of the I atoms, and the lowest virtual state on $p$ orbitals of the Pb atoms throughout the whole simulation trajectory.Comment: 16 pages, 11 figure

Molecular kinetics of solid and liquid CHCl3_3

We present a detailed analysis of the molecular kinetics of CHCl$_3$ in a range of temperatures covering the solid and liquid phases. Using nuclear quadrupolar resonance we determine the relaxation times for the molecular rotations in solid at pre-melting conditions. Molecular dynamics simulations are used to characterize the rotational dynamics in the solid and liquid phases and to study the local structure of the liquid in terms of the molecular relative orientations. We find that in the pre-melting regime the molecules rotate about the C-H bond, but the rotations are isotropic in the liquid, even at supercooled conditions.Comment: Chemical Physics Letter (in press). 14 pages, 7 figure

Two-dimensional chiral crystals in the NJL model

We investigate the phase structure of the Nambu--Jona-Lasinio model at zero temperature, allowing for a two-dimensional spatial dependence of the chiral condensate. Applying the mean-field approximation, we consider various periodic structures with rectangular and hexagonal geometries, and minimize the corresponding free energy. We find that these two-dimensional chiral crystals are favored over homogeneous phases in a certain window in the region where the phase transition would take place when the analysis was restricted to homogeneous condensates. It turns out, however, that in this regime they are disfavored against a phase with a one-dimensional modulation of the chiral condensate. On the other hand, we find that square and hexagonal lattices eventually get favored at higher chemical potentials. Although stretching the limits of the model to some extent, this would support predictions from quarkyonic-matter studies.Comment: 12 pages, 6 figures. v2: added figure, small modifications, matches published versio

Probability of false negative results in GSR detection: a Bayesian approach

We calculated the probability of obtaining false negative results in GSR detection depending on the resolution setup for sample scanning, in order to quantitatively describe the trade-off between low false negative rates in the detection of characteristic particles and the effort that measurements entail. We built and validated a GSR particle detection model that associates particle size with equipment registers, and we applied it to samples analyzed by a forensic science laboratory. Our results indicate that the probability of a false negative, i.e. a result where all characteristic particles in a sample which go undetected, is below 5\% for pixel sizes below $0.32 \mu m$. These results indicate that pixel sizes as great as the double that is commonly used in usual laboratory casework are effective for an initial scanning of a sample as it yields good rates of detection of characteristic particles, which might exponentially reduce laboratory workload.Comment: preprint, 14 pages, 8 figure

The water supercooled regime as described by four common water models

The temperature scale of simple water models in general does not coincide with the natural one. Therefore, in order to make a meaningful evaluation of different water models a temperature rescaling is necessary. In this paper we introduce a rescaling using the melting temperature and the temperature corresponding to the maximum of the heat capacity to evaluate four common water models (TIP4P-Ew, TIP4P-2005, TIP5P-Ew and Six-Sites) in the supercooled regime. Although all the models show the same general qualitative behavior, the TIP5P-Ew appears as the best representation of the supercooled regime when the rescaled temperature is used. We also analyze, using thermodynamic arguments, the critical nucleus size for ice growth. Finally, we speculate on the possible reasons why atomistic models do not usually crystalize while the coarse grained mW model do crystallize.Comment: 8 pages, 8 figure

Self-assembly of pseudo-dipolar nanoparticles at low densities and strong coupling

Nanocolloids having directional interactions are highly relevant for designing new self-assembled materials easy to control. In this article we report stochastic dynamics simulations of finite-size pseudo-dipolar colloids immersed in an implicit dielectric solvent using a realistic continuous description of the quasi-hard Coulombic interaction. We investigate structural and dynamical properties near the low-temperature and highly-diluted limits. This system self-assembles in a rich variety of string-like configurations, depicting three clearly distinguishable regimes with decreasing temperature: fluid, composed by isolated colloids; string-fluid, a gas of short string-like clusters; and string-gel, a percolated network. By structural characterization using radial distribution functions and cluster properties, we calculate the state diagram, verifying the presence of string-fluid regime. Regarding the string-gel regime, we show that the antiparallel alignment of the network chains arises as a novel self-assembly mechanism when the characteristic interaction energy exceeds the thermal energy in two orders of magnitude, ud/kBT ≈ 100. This is associated to relevant structural modifications in the network connectivity and porosity. Furthermore, our results give insights about the dynamically-arrested nature of the string-gel regime, where we show that the slow relaxation takes place in minuscule energy steps that reflect local rearrangements of the network.Fil: Brito, Mariano Exequiel. Helmholtz Gemeinschaft. Forschungszentrum Jülich; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; ArgentinaFil: Carignano, Marcelo A.. Qatar Environment And Energy Research Institute; QatarFil: Marconi, Veronica Iris. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentin