Precessing Jets and Molecular Outflows: A 3-D Numerical Study

We present 3-D numerical hydrodynamical simulations of precessing supersonic heavy jets to explore how well they serve as a model for generating molecular outflows from Young Stellar Objects. The dynamics are studied with a number of high resolution simulations on a Cartesian grid (128x128x128 zones) using a high order finite difference method. A range of cone angles and precession rates were included in the study. Two higher resolution runs (256x256x256 zones) were made for comparison in order to confirm numerical convergence of global flow characteristics. Morphological, kinematical and dynamical characteristics of precessing jets are described and compared to important properties of straight jets and also to observations of YSOs. In order to examine the robustness of precessing jets as a mean to produce molecular outflows around Young Stellar Objects, ``synthetic observations'' of the momentum distributions of the simulated precessing jets are compared to observations of molecular outflows. It is found that precessing jets match better the morphology, highly forward driven momentum and momentum distributions along the long axis of molecular outflows than do wind-driven or straight jet-driven flow models.Comment: Accepted by ApJ, 31 pages, using aasms.sty, Also available in postscript with figures via a gzipped tar file at ftp://s1.msi.umn.edu/pub/afrank/3DJet/3DJet.tar.gz . For information contact [email protected]

Structure determination of disordered materials from diffraction data

We show that the information gained in spectroscopic experiments regarding the number and distribution of atomic environments can be used as a valuable constraint in the refinement of the atomic-scale structures of nanostructured or amorphous materials from pair distribution function (PDF) data. We illustrate the effectiveness of this approach for three paradigmatic disordered systems: molecular C60, a-Si, and a-SiO2 . Much improved atomistic models are attained in each case without any a-priori assumptions regarding coordination number or local geometry. We propose that this approach may form the basis for a generalised methodology for structure "solution" from PDF data applicable to network, nanostructured and molecular systems alike.Comment: 4 pages, 3 figures, set out as for PR

Defect-dependent colossal negative thermal expansion in UiO-66(Hf) metal-organic framework

Thermally-densified hafnium terephthalate UiO-66(Hf) is shown to exhibit the strongest isotropic negative thermal expansion (NTE) effect yet reported for a metal-organic framework (MOF). Incorporation of correlated vacancy defects within the framework affects both the extent of thermal densification and the magnitude of NTE observed in the densified product. We thus demonstrate that defect inclusion can be used to tune systematically the physical behaviour of a MOF.Comment: 8 pages, 4 figures, revise

SquidLab—A user-friendly program for background subtraction and fitting of magnetization data

We present an open-source program free to download for academic use with a full user-friendly graphical interface for performing flexible and robust background subtraction and dipole fitting on magnetization data. For magnetic samples with small moment sizes or sample environments with large or asymmetric magnetic backgrounds, it can become necessary to separate background and sample contributions to each measured raw voltage measurement before fitting the dipole signal to extract magnetic moments. Originally designed for use with pressure cells on a Quantum Design MPMS3 SQUID magnetometer, SquidLab is a modular object-oriented platform implemented in Matlab with a range of importers for different widely available magnetometer systems (including MPMS, MPMS-XL, MPMS-IQuantum, MPMS3, and S700X models) and has been tested with a broad variety of background and signal types. The software allows background subtraction of baseline signals, signal preprocessing, and performing fits to dipole data using Levenberg–Marquardt non-linear least squares or a singular value decomposition linear algebra algorithm that excels at picking out noisy or weak dipole signals. A plugin system allows users to easily extend the built-in functionality with their own importers, processes, or fitting algorithms. SquidLab can be downloaded, under Academic License, from the University of Warwick depository (wrap.warwick.ac.uk/129665)

Realistic atomistic structure of amorphous silicon from machine-learning-driven molecular dynamics

Amorphous silicon (a-Si) is a widely studied noncrystalline material, and yet the subtle details of its atomistic structure are still unclear. Here, we show that accurate structural models of a-Si can be obtained using a machine-learning-based interatomic potential. Our best a-Si network is obtained by simulated cooling from the melt at a rate of 1011 K/s (that is, on the 10 ns time scale), contains less than 2% defects, and agrees with experiments regarding excess energies, diffraction data, and 29Si NMR chemical shifts. We show that this level of quality is impossible to achieve with faster quench simulations. We then generate a 4096-atom system that correctly reproduces the magnitude of the first sharp diffraction peak (FSDP) in the structure factor, achieving the closest agreement with experiments to date. Our study demonstrates the broader impact of machine-learning potentials for elucidating structures and properties of technologically important amorphous materials

Goal-oriented a posteriori error estimation for the travel time functional in porous media flows

In this article we consider the a posteriori error estimation and adaptive mesh refinement for the numerical approximation of the travel time functional arising in porous media flows. The key application of this work is in the safety assessment of radioactive waste facilities; in this setting, the travel time functional measures the time taken for a non-sorbing radioactive solute, transported by groundwater, to travel from a potential site deep underground to the biosphere. To ensure the computability of the travel time functional, we employ a mixed formulation of Darcy's law and conservation of mass, together with Raviart-Thomas H(div) conforming finite elements. The proposed a posteriori error bound is derived based on a variant of the standard Dual-Weighted-Residual approximation, which takes into account the lack of smoothness of the underlying functional of interest. The proposed adaptive refinement strategy is tested on both a simple academic test case and a problem based on the geological units found at the Sellafield site in the UK

Short-range ordering in a battery electrode, the 'cation-disordered' rocksalt Li1.25Nb0.25Mn0.5O2.

Cation order, with a local structure related to γ-LiFeO2, is observed in the nominally cation-disordered Li-excess rocksalt Li1.25Nb0.25Mn0.5O2via X-ray diffraction, neutron pair distribution function analysis, magnetic susceptibility and NMR spectroscopy. The correlation length of ordering depends on synthesis conditions and has implications for the electrochemistry of these phases.EPSRC: EP/L015978/1 Basic Energy Science, US Department of Energy: DE-SC001258

Collimated Outflow Formation via Binary Stars. 3-D Simulations of AGB Wind and Disk Wind Interactions

We present three-dimensional hydrodynamic simulations of the interaction of a slow wind from an asymptotic giant branch(AGB) star and a jet blown by an orbiting companion. The jet or "Collimated Fast Wind" is assumed to originate from an accretion disk which forms via Bondi accretion of the AGB wind or Roche lobe overflow. We present two distinct regimes in the wind-jet interaction determined by the ratio of the AGB wind to jet momentum flux. Our results show that when the wind momentum flux overwhelms the flux in the jet a more dis-ordered outflow outflow results with the jet assuming a corkscrew pattern and multiple shock structures driven into the AGB wind. In the opposite regime the jet dominates and will drive a highly collimated narrow waisted outflow. We compare our results with scenarios described by Soker & Rappaport (2000) and extrapolate the structures observed in PNe and Symbiotic stars.Comment: 22 pages, 8 figures, submitted to Ap

Direct imaging of correlated defect nanodomains in a metal-organic framework

Defect engineering can enhance key properties of metal-organic frameworks (MOFs). Tailoring the distribution of defects, for example in correlated nanodomains, requires characterization across length scales. However, a critical nanoscale characterization gap has emerged between the bulk diffraction techniques used to detect defect nanodomains and the sub-nanometer imaging used to observe individual defects. Here, we demonstrate that the emerging technique of scanning electron diffraction (SED) can bridge this gap uniquely enabling both nanoscale crystallographic analysis and the lowdose formation of multiple diffraction contrast images for defect analysis in MOFs. We directly image defect nanodomains in the MOF UiO-66(Hf) over an area of ca. 1 000 nm and with a spatial resolution ca. 5 nm to reveal domain morphology and distribution. Based on these observations, we suggest possible crystal growth processes underpinning synthetic control of defect nanodomains. We also identify likely dislocations and small angle grain boundaries, illustrating that SED could be a key technique in developing the potential for engineering the distribution of defects, or “microstructure”, in functional MOF design