39,345 research outputs found

    Program to calculate pure angular momentum coefficients in jj-coupling

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    A program for computing pure angular momentum coefficients in relativistic atomic structure for any scalar one- and two-particle operator is presented. The program, written in Fortran 90/95 and based on techniques of second quantization, irreducible tensorial operators, quasispin and the theory of angular momentum, is intended to replace existing angular coefficient modules from GRASP92. The new module uses a different decomposition of the coefficients as sums of products of pure angular momentum coefficients, which depend only on the tensor rank of the interaction but not on its details, with effective interaction strengths of specific interactions. This saves memory and reduces the computational cost of big calculations signficantly

    Phase Field Crystals as a Coarse-Graining in Time of Molecular Dynamics

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    Phase field crystals (PFC) are a tool for simulating materials at the atomic level. They combine the small length-scale resolution of molecular dynamics (MD) with the ability to simulate dynamics on mesoscopic time scales. We show how PFC can be interpreted as the result of applying coarse-graining in time to the microscopic density field of molecular dynamics simulations. We take the form of the free energy for the phase field from the classical density functional theory of inhomogeneous liquids and then choose coefficients to match the structure factor of the time coarse-grained microscopic density field. As an example, we show how to construct a PFC free energy for Weber and Stillinger's two-dimensional square crystal potential which models a system of proteins suspended in a membrane.Comment: 5 pages, 4 figures, typos corrected, more explanation in parts, equilib vs non-equilib clarifie

    Demonstration test of burner liner strain measurements using resistance strain gages

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    A demonstration test of burner liner strain measurements using resistance strain gages as well as a feasibility test of an optical speckle technique for strain measurement are presented. The strain gage results are reported. Ten Kanthal A-1 wire strain gages were used for low cycle fatigue strain measurements to 950 K and .002 apparent strain on a JT12D burner can in a high pressure (10 atmospheres) burner test. The procedure for use of the strain gages involved extensive precalibration and postcalibration to correct for cooling rate dependence, drift, and temperature effects. Results were repeatable within + or - .0002 to .0006 strain, with best results during fast decels from 950 K. The results agreed with analytical prediction based on an axisymmetric burner model, and results indicated a non-uniform circumferential distribution of axial strain, suggesting temperature streaking
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