Sandia National Laboratories

About: Sandia National Laboratories is a facility organization based out in Livermore, California, United States. It is known for research contribution in the topics: Laser & Thin film. The organization has 21501 authors who have published 46724 publications receiving 1484388 citations. The organization is also known as: SNL & Sandia National Labs.

Trapping guests within a nanoporous metal-organic framework through pressure-induced amorphization.

Abstract: The release of guest species from within a nanoporous metal–organic framework (MOF) has been inhibited by amorphization of the guest-loaded framework structure under applied pressure. Thermogravimetric analyses have shown that by amorphizing ZIF-8 following sorption of molecular I2, a hazardous radiological byproduct of nuclear energy production, the pore apertures in the framework are sufficiently distorted to kinetically trap I2 and improve I2 retention. Pair distribution function (PDF) analysis indicates that the local structure of the captive I2 remains essentially unchanged upon amorphization of the framework, with the amorphization occurring under the same conditions for the vacant and guest-loaded framework. The low, accessible pressure range needed to effect this change in desorption is much lower than in tradition sorbents such as zeolites, opening the possibility for new molecular capture, interim storage, or controlled release applications.

Computing the mobility of grain boundaries.

Abstract: As current experimental and simulation methods cannot determine the mobility of flat boundaries across the large misorientation phase space, we have developed a computational method for imposing an artificial driving force on boundaries. In a molecular dynamics simulation, this allows us to go beyond the inherent timescale restrictions of the technique and induce non-negligible motion in flat boundaries of arbitrary misorientation. For different series of symmetric boundaries, we find both expected and unexpected results. In general, mobility increases as the grain boundary plane deviates from (111), but high-coincidence and low-angle boundaries represent special cases. These results agree with and enrich experimental observations.

Three‐dimensional massively parallel electromagnetic inversion—I. Theory

Abstract: Summary An iterative solution to the non-linear 3-D electromagnetic inverse problem is obtained by successive linearized model updates using the method of conjugate gradients. Full wave equation modelling for controlled sources is employed to compute model sensitivities and predicted data in the frequency domain with an efficient 3-D finite-difference algorithm. Necessity dictates that the inverse be underdetermined, since realistic reconstructions require the solution for tens of thousands of parameters. In addition, large-scale 3-D forward modelling is required and this can easily involve the solution of over several million electric field unknowns per solve. A massively parallel computing platform has therefore been utilized to obtain reasonable execution times, and results are given for the 1840-node Intel Paragon. The solution is demonstrated with a synthetic example with added Gaussian noise, where the data were produced from an integral equation forward-modelling code, and is different from the finite difference code embedded in the inversion algorithm

Engineering of glucose oxidase for direct electron transfer via site-specific gold nanoparticle conjugation.

Abstract: Optimizing the electrical communication between enzymes and electrodes is critical in the development of biosensors, enzymatic biofuel cells, and other bioelectrocatalytic applications. One approach to address this limitation is the attachment of redox mediators or relays to the enzymes. Here we report a simple genetic modification of a glucose oxidase enzyme to display a free thiol group near its active site. This facilitates the site-specific attachment of a maleimide-modified gold nanoparticle to the enzyme, which enables direct electrical communication between the conjugated enzyme and an electrode. Glucose oxidase is of particular interest in biofuel cell and biosensor applications, and the approach of "prewiring" enzyme conjugates in a site-specific manner will be valuable in the continued development of these systems.