Benchmark fluid flow problems for continuous simulation languages

AbstractTwo benchmark problems for continuous simulation languages are discussed. The use of the Advanced Continuous Simulation Language (ACSL) and the sparse ordinary differential equation solver DSTPGT, which has been incorporated into ACSL, are discussed for the solution of these fluid flow problems. The one-dimensional incompressible Navier-Stokes partial differential equations are discretized spatially using the method of pseudo-characteristics. The resulting sparse system of ordinary differential equations is then solved using the method of lines. A continuous-space-discrete-time solution is also given in order to illustrate the use of the DSTPGT special event detection mechanism (root-finding) in ACSL. The discussions illustrate several important considerations related to the solution of complex fluid problems or, more generally, to sparse systems and/or systems requiring the detection and processing of special events

Neutron-diffraction study of field-induced transitions in the heavy-fermion compound Ce2RhIn8

We present neutron diffraction measurements in high magnetic fields (0 to 14.5 T) and at low temperatures (2.5, 2.3, 0.77 and 0.068 K) on single crystals of the tetragonal heavy fermion antiferromagnet Ce2RhIn8. For B//[110] the field dependence of selected magnetic and nuclear reflections reveals that the material undergoes several transitions, the temperature dependence of which suggests a complex B-T phase diagram. We present the detailed evolution of the integrated intensities of selected reflections and discuss the associated field-induced transitions.Comment: 12 pages, 3 figures Proceeding Euro-conference "Properties of Condensed Matter probed by x-ray and neutron scattering"; to appear in Physica

Which conformations make stable crystal structures? Mapping crystalline molecular geometries to the conformational energy landscape

The ability to anticipate the shape adopted by flexible molecules in the solid state is crucial for engineering and predicting crystal packing and, hence, properties. In this study, the conformations adopted by flexible molecules in their crystal structures are assessed in terms of their relationship to the calculated global conformational landscape. The study quantifies the limits on molecular strain that can be induced by intermolecular interactions in single-component crystal structures of molecules with no intramolecular hydrogen bonding, demonstrating that some molecules are distorted by up to 20 kJ/mol by crystal packing forces. Furthermore, we find that crystallisation often selects high energy conformers, but only when the high energy conformer is more extended than the lower energy options, allowing for greater intermolecular stabilisation. Based on these observations, we propose that the crystallisability of conformers is assessed in terms of their energies and surface areas. We formulate this as a parameterised pseudo-energy related to molecular surface area, which leads to a dramatic improvement in our ability to predict the conformations adopted by molecules in their crystal structure

Non-Fermi Liquid behavior in CeIrIn5_5 near a metamagnetic transition

We present specific heat and resistivity study of CeIrIn5 in magnetic fields up to 17 T and temperature down to 50 mK. Both quantities were measured with the magnetic field parallel to the c-axis (H || [001]) and within the a-b plane (H \perp [001]). Non-Fermi-liquid (NFL) behavior develops above 12 T for H || [001]. The Fermi liquid state is much more robust for H \perp [001] and is suppressed only moderately at the highest applied field. Based on the observed trends and the proximity to a metamagnetic phase transition, which exists at fields above 25 T for H || [001], we suggest that the observed NFL behavior in CeIrIn5 is a consequence of a metamagnetic quantum critical point.Comment: 5 pages, 4 figures, submitted to Phys. Rev. Letter

An optimized intermolecular force field for hydrogen bonded organic molecular crystals using atomic multipole electrostatics

We present a re-parameterization of the a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically, we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force fields that are optimized for use with multipoles derived from polarized molecular electron densities, to account for induction effects in molecular crystals. Parameterization is performed against a set of 186 experimentally determined, low temperature crystal structures and 53 measured sublimation enthalpies of hydrogen bonding organic molecules. The resulting force fields are tested on a validation set of 129 crystal structures and show improved reproduction of the structures and lattice energies of a range of organic molecular crystals compared to the original force field with atomic partial charge electrostatics. Unit cell dimensions of the validation set are typically reproduced to within 3% with the re-parameterized force fields. Lattice energies, which were all included during parameterisation, are systematically underestimated when compared to measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%

Effect of La doping on magnetic structure in heavy fermion CeRhIn5

The magnetic structure of Ce0.9La0.1RhIn5 is measured using neutron diffraction. It is identical to the incommensurate transverse spiral for CeRhIn5, with a magnetic wave vector q_M=(1/2,1/2,0.297), a staggered moment of 0.38(2)Bohr magneton per Ce at 1.4K and a reduced Neel temperature of 2.7 K.Comment: 5 pages, 2 figures, 1 table. Conf. SCES'200

Molecular scale contact line hydrodynamics of immiscible flows

From extensive molecular dynamics simulations on immiscible two-phase flows, we find the relative slipping between the fluids and the solid wall everywhere to follow the generalized Navier boundary condition, in which the amount of slipping is proportional to the sum of tangential viscous stress and the uncompensated Young stress. The latter arises from the deviation of the fluid-fluid interface from its static configuration. We give a continuum formulation of the immiscible flow hydrodynamics, comprising the generalized Navier boundary condition, the Navier-Stokes equation, and the Cahn-Hilliard interfacial free energy. Our hydrodynamic model yields interfacial and velocity profiles matching those from the molecular dynamics simulations at the molecular-scale vicinity of the contact line. In particular, the behavior at high capillary numbers, leading to the breakup of the fluid-fluid interface, is accurately predicted.Comment: 33 pages for text in preprint format, 10 pages for 10 figures with captions, content changed in this resubmissio

Status of inshore demersal scalefish stocks on the south coast of Western Australia. NRM Project 12034 Final Report

Inshore demersal scalefish in waters of 20-250 m depth in the South Coast Bioregion (SCB) are an important resource targeted by commercial, recreational and charter fishing sectors

Momentum Distributions of Particles from Three--Body Halo Fragmentation: Final State Interactions

Momentum distributions of particles from nuclear break-up of fast three-body halos are calculated consistently, and applied to $^{11}$Li. The same two-body interactions between the three particles are used to calculate the ground state structure and the final state of the reaction processes. We reproduce the available momentum distributions from $^{11}$Li fragmentation, together with the size and energy of $^{11}$Li, with a neutron-core relative state containing a $p$-state admixture of 20\%-30\%. The available fragmentation data strongly suggest an $s$-state in $^{10}$Li at about 50 keV, and indicate a $p$-state around 500 keV.Comment: 11 pages (RevTeX), 3 Postscript figures (uuencoded postscript file attached at the end of the LaTeX file). To be published in Phys. Rev.