Free energy and vibrational entropy difference between ordered and disordered Ni3Al

We have calculated free energy and vibrational entropy differences in Ni3Al between its equilibrium ordered structure and a disordered fcc solid solution. The free energy and entropy differences were calculated using the method of adiabatic switching in a molecular-dynamics formalism. The path chosen for the free-energy calculations directly connects the disordered with the ordered state. The atomic interactions are described by embedded-atom-method potentials. We find that the vibrational entropy difference increases with temperature from 0.14kB/atom at 300 K to 0.22kB/atom at 1200 K. We have calculated the density of states (DOS) of the disordered phase from the Fourier transform of the velocity-velocity autocorrelation function. The disordered DOS looks more like a broadened version of the ordered DOS. Analysis of the partial density of states shows that the Al atoms vibrations are most affected by the compositional disorder. The phonon partial spectral intensities along the 〈100〉 direction show that the vibrational spectrum of the disordered phase contains intensities at optical mode frequencies of the ordered alloy. We find that the volume difference between the ordered and disordered phases plays the most crucial role in the magnitude of the vibrational entropy difference. If the lattice constant of the two phases is set to the same value, the vibrational entropy difference decreases to zero

Large-scale molecular dynamics simulations of shock induced plasticity in tantalum single crystals

We report on large-scale non-equilibrium molecular dynamics (NEMD) simulations of shock wave compression in Ta single crystals. The atomic interactions are modeled via a recently developed and optimized embedded-atom method (EAM) potential for Ta, which reproduces the equation of state up to 200 GPa. We examined the elastic-plastic transition and shock wave structure for wave propagation along the low index directions: (100), (110) and (111). Shock waves along (100) and (111) exhibit an elastic precursor followed by a plastic wave for particle velocities below 1.1 km/s for (100) and 1.4 km/s for (111). The nature of the plastic deformation along (110) is dominated by twinning for pressures above 41 GPa

Shock waves in one-dimensional Heisenberg ferromagnets

We use SU(2) coherent state path integral formulation with the stationary phase approximation to investigate, both analytically and numerically, the existence of shock waves in the one- dimensional Heisenberg ferromagnets with anisotropic exchange interaction. As a result we show the existence of shock waves of two types,"bright" and "dark", which can be interpreted as moving magnetic domains.Comment: 10 pages, with 3 ps figure

Mapping of Dynamic Transcriptome Changes Associated With Silica-Triggered Autoimmune Pathogenesis in the Lupus-Prone NZBWF1 Mouse

Crystalline silica (cSiO2) is a widely recognized environmental trigger of autoimmune disease. In the lupus-prone female NZBWF1 mouse, airway exposure to cSiO2 triggers pulmonary ectopic lymphoid neogenesis, systemic autoantibody elevation, and glomerulonephritis. Here we tested the hypothesis that upregulation of adaptive immune function genes in the lung precedes cSiO2-triggering of autoimmune disease in this model. The study include three groups of mice, as follows: (1) necropsied 1 d after a single intranasal instillation of 1 mg cSiO2 or vehicle, (2) necropsied 1 d after four weekly single instillations of 1 mg cSiO2 or vehicle, or (3) necropsied 1, 5, 9, or 13 weeks after four weekly single instillations of 1 mg cSiO2 or vehicle. NanoString nCounter analysis revealed modest transcriptional changes associated with innate and adaptive immune response as early as 1 d after a single cSiO2 instillation. These responses were greatly expanded after four weekly cSiO2 instillations. Concurrent with ectopic lymphoid neogenesis, dramatic increases in mRNAs associated with chemokine release, cytokine production, sustained interferon activity, complement activation, and adhesion molecules were observed. As disease progressed, expression of these genes persisted and was further amplified. Consistent with autoimmune pathogenesis, the time between 5 and 9 weeks post-instillation reflected an important transition period where considerable immune gene upregulation in the lung was observed. Upon termination of the chronic study (13 weeks), cSiO2-induced changes in transcriptome signatures were similarly robust in kidney as compared to the lung, but more modest in spleen. Transcriptomic signatures in lung and kidney were indicative of infiltration and/or expansion of neutrophils, macrophages, dendritic cells, B cells, and T cells that corresponded with accelerated autoimmune pathogenesis. Taken together, airway exposure to cSiO2 elicited aberrant mRNA signatures for both innate and adaptive immunity that were consistent with establishment of the lung as the central autoimmune nexus for launching systemic autoimmunity and ultimately, kidney injury

Numerical Evidence for Divergent Burnett Coefficients

In previous papers [Phys. Rev. A {\bf 41}, 4501 (1990), Phys. Rev. E {\bf 18}, 3178 (1993)], simple equilibrium expressions were obtained for nonlinear Burnett coefficients. A preliminary calculation of a 32 particle Lennard-Jones fluid was presented in the previous paper. Now, sufficient resources have become available to address the question of whether nonlinear Burnett coefficients are finite for soft spheres. The hard sphere case is known to have infinite nonlinear Burnett coefficients (ie a nonanalytic constitutive relation) from mode coupling theory. This paper reports a molecular dynamics caclulation of the third order nonlinear Burnett coefficient of a Lennard-Jones fluid undergoing colour flow, which indicates that this term is diverges in the thermodynamic limit.Comment: 12 pages, 9 figure

Geometric Random Inner Products: A New Family of Tests for Random Number Generators

We present a new computational scheme, GRIP (Geometric Random Inner Products), for testing the quality of random number generators. The GRIP formalism utilizes geometric probability techniques to calculate the average scalar products of random vectors generated in geometric objects, such as circles and spheres. We show that these average scalar products define a family of geometric constants which can be used to evaluate the quality of random number generators. We explicitly apply the GRIP tests to several random number generators frequently used in Monte Carlo simulations, and demonstrate a new statistical property for good random number generators

On dissipationless shock waves in a discrete nonlinear Schr\"odinger equation

It is shown that the generalized discrete nonlinear Schr\"odinger equation can be reduced in a small amplitude approximation to the KdV, mKdV, KdV(2) or the fifth-order KdV equations, depending on values of the parameters. In dispersionless limit these equations lead to wave breaking phenomenon for general enough initial conditions, and, after taking into account small dispersion effects, result in formation of dissipationless shock waves. The Whitham theory of modulations of nonlinear waves is used for analytical description of such waves.Comment: 15 pages, 9 figure

Docosahexaenoic Acid Consumption Impedes Early Interferon- and Chemokine-Related Gene Expression While Suppressing Silica-Triggered Flaring of Murine Lupus

Exposure of lupus-prone female NZBWF1 mice to respirable crystalline silica (cSiO2), a known human autoimmune trigger, initiates loss of tolerance, rapid progression of autoimmunity, and early onset of glomerulonephritis. We have previously demonstrated that dietary supplementation with the ω-3 polyunsaturated fatty acid docosahexaenoic acid (DHA) suppresses autoimmune pathogenesis and nephritis in this unique model of lupus flaring. In this report, we utilized tissues from prior studies to test the hypothesis that DHA consumption interferes with upregulation of critical genes associated with cSiO2-triggered murine lupus. A NanoString nCounter platform targeting 770 immune-related genes was used to assess the effects cSiO2 on mRNA signatures over time in female NZBWF1 mice consuming control (CON) diets compared to mice fed diets containing DHA at an amount calorically equivalent to human consumption of 2 g per day (DHA low) or 5 g per day (DHA high). Experimental groups of mice were sacrificed: (1) 1 d after a single intranasal instillation of 1 mg cSiO2 or vehicle, (2) 1 d after four weekly single instillations of vehicle or 1 mg cSiO2, and (3) 1, 5, 9, and 13 weeks after four weekly single instillations of vehicle or 1 mg cSiO2. Genes associated with inflammation as well as innate and adaptive immunity were markedly upregulated in lungs of CON-fed mice 1 d after four weekly cSiO2 doses but were significantly suppressed in mice fed DHA high diets. Importantly, mRNA signatures in lungs of cSiO2-treated CON-fed mice over 13 weeks reflected progressive amplification of interferon (IFN)- and chemokine-related gene pathways. While these responses in the DHA low group were suppressed primarily at week 5, significant downregulation was observed at weeks 1, 5, 9, and 13 in mice fed the DHA high diet. At week 13, cSiO2 treatment of CON-fed mice affected 214 genes in kidney tissue associated with inflammation, innate/adaptive immunity, IFN, chemokines, and antigen processing, mostly by upregulation; however, feeding DHA dose-dependently suppressed these responses. Taken together, dietary DHA intake in lupus-prone mice impeded cSiO2-triggered mRNA signatures known to be involved in ectopic lymphoid tissue neogenesis, systemic autoimmunity, and glomerulonephritis