Ab initio investigation of intermolecular interactions in solid benzene

A computational strategy for the evaluation of the crystal lattice constants and cohesive energy of the weakly bound molecular solids is proposed. The strategy is based on the high level ab initio coupled-cluster determination of the pairwise additive contribution to the interaction energy. The zero-point-energy correction and non-additive contributions to the interaction energy are treated using density functional methods. The experimental crystal lattice constants of the solid benzene are reproduced, and the value of 480 meV/molecule is calculated for its cohesive energy

Shearing Box Simulations of the MRI in a Collisionless Plasma

We describe local shearing box simulations of turbulence driven by the magnetorotational instability (MRI) in a collisionless plasma. Collisionless effects may be important in radiatively inefficient accretion flows, such as near the black hole in the Galactic Center. The MHD version of ZEUS is modified to evolve an anisotropic pressure tensor. A fluid closure approximation is used to calculate heat conduction along magnetic field lines. The anisotropic pressure tensor provides a qualitatively new mechanism for transporting angular momentum in accretion flows (in addition to the Maxwell and Reynolds stresses). We estimate limits on the pressure anisotropy due to pitch angle scattering by kinetic instabilities. Such instabilities provide an effective ``collision'' rate in a collisionless plasma and lead to more MHD-like dynamics. We find that the MRI leads to efficient growth of the magnetic field in a collisionless plasma, with saturation amplitudes comparable to those in MHD. In the saturated state, the anisotropic stress is comparable to the Maxwell stress, implying that the rate of angular momentum transport may be moderately enhanced in a collisionless plasma.Comment: 20 pages, 9 figures, submitted to Ap

Recent developments of MCViNE and its applications at SNS

MCViNE is an open source, object-oriented Monte Carlo neutron ray-tracing simulation software package. Its design allows for flexible, hierarchical representations of sophisticated instrument components such as detector systems, and samples with a variety of shapes and scattering kernels. Recently this flexible design has enabled several applications of MCViNE simulations at the Spallation Neutron Source (SNS) at Oak Ridge National Lab, including assisting design of neutron instruments at the second target station and design of novel sample environments, as well as studying effects of instrument resolution and multiple scattering. Here we provide an overview of the recent developments and new features of MCViNE since its initial introduction (Jiao et al 2016 Nucl. Instrum. Methods Phys. Res., Sect. A 810, 86–99), and some example applications

Confirmation of Parity Violation in the Gamma Decay of 180Hfm^{180}Hf^{m}

This paper reports measurements using the technique of On Line Nuclear Orientation (OLNO) which reexamine the gamma decay of isomeric $^{\rm 180}$Hf$^{\rm m}$ and specifically the 501 keV 8$^{\rm -}$ -- 6$^{\rm +}$ transition. The irregular admixture of E2 to M2/E3 multipolarity in this transition, deduced from the forward-backward asymmetry of its angular distribution, has for decades stood as the prime evidence for parity mixing in nuclear states. The experiment, based on ion implantation of the newly developed mass-separated $^{\rm 180}$Hf$^{\rm m}$ beam at ISOLDE, CERN into an iron foil maintained at millikelvin temperatures, produces higher degrees of polarization than were achieved in previous studies of this system. The value found for the E2/M2 mixing ratio, $\epsilon$ = -0.0324(16)(17), is in close agreement with the previous published average value $\epsilon$ = - 0.030(2), in full confirmation of the presence of the irregular E2 admixture in the 501 keV transition. The temperature dependence of the forward-backward asymmetry has been measured over a more extended range of nuclear polarization than previously possible, giving further evidence for parity mixing of the 8$^{\rm -}$ and 8$^{\rm +}$ levels and the deduced E2/M2 mixing ratio.Comment: 28 pages, 9 figures, accepted for publication in Physical Review

Chemistry and radiative shielding in star forming galactic disks

To understand the conditions under which dense, molecular gas is able to form within a galaxy, we post-process a series of three-dimensional galactic-disk-scale simulations with ray-tracing based radiative transfer and chemical network integration to compute the equilibrium chemical and thermal state of the gas. In performing these simulations we vary a number of parameters, such as the ISRF strength, vertical scale height of stellar sources, cosmic ray flux, to gauge the sensitivity of our results to these variations. Self-shielding permits significant molecular hydrogen (H2) abundances in dense filaments around the disk midplane, accounting for approximately ~10-15% of the total gas mass. Significant CO fractions only form in the densest, n>~10^3 cm^-3, gas where a combination of dust, H2, and self-shielding attenuate the FUV background. We additionally compare these ray-tracing based solutions to photochemistry with complementary models where photo-shielding is accounted for with locally computed prescriptions. With some exceptions, these local models for the radiative shielding length perform reasonably well at reproducing the distribution and amount of molecular gas as compared with a detailed, global ray tracing calculation. Specifically, an approach based on the Jeans Length with a T=40K temperature cap performs the best in regards to a number of different quantitative measures based on the H2 and CO abundances.Comment: 21 Pages, 15 figures. Submitted to MNRAS. Comments welcom

Eficiência de uso de água pela cultura do milho (Zea mays) em função da cobertura do solo pela palhada no sistema plantio direto.

A maior eficiência do uso de água proporcionada pelo sistema plantio direto é devida à presença de uma adequada proteção da superfície do solo, ao reduzir as perdas por evaporação. O objetivo desse trabalho foi avaliar diferentes métodos de manejo da irrigação em solos cobertos pela palhada na eficiência de uso de água pela cultura do milho verde (Zea mays L.), cultivada no SPD. Os tratamentos foram a combinação de três métodos de manejo da irrigação (1-Tensiômetro e curva de retenção de água, 2-Tanque Classe ?A? e curva de retenção de água, 3-Tensiômetro e Tanque Classe ?A?) com três níveis de cobertura do solo pela palhada de Brachiaria decumbens (1-Solo totalmente coberto, 2-Solo com 50% de cobertura, 3-Solo totalmente descoberto). O delineamento experimental foi em parcelas subdividida com três repetições. Não houve diferença significativa entre os métodos de irrigação e interação. Entretanto, foi verificada diferença significativa (P<0,05) para cobertura, na qual, solos com a superfície totalmente coberta mostraram maior eficiência de uso de água. Devido à palha na superfície do solo a lâmina e o número de irrigações foram menores no solo coberto em relação ao descoberto