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Creators/Authors contains: "Saurabh, Kumar"

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  1. Free, publicly-accessible full text available October 31, 2023
  2. Ion concentration polarization (ICP) accomplishes preconcentration for bioanalysis by localized depletion of electrolyte ions, thereby generating a gradient in electric field strength that facilitates electrokinetic focusing of charged analytes by their electromigration against opposing fluid flow. Such ICP focusing has been shown to accomplish up to a million-fold enrichment of nucleic acids and proteins in single-stage preconcentrators. However, the rate at which the sample volume is swept is limited, requiring several hours to achieve these high enrichment factors. This limitation is caused by two factors. First, an ion depleted zone (IDZ) formed at a planar membrane or electrode may not extend across the full channel cross section under the flow rate employed for focusing, thereby allowing the analyte to “leak” past the IDZ. Second, within the IDZ, large fluid vortices lead to mixing, which decreases the efficiency of analyte enrichment and worsens with increased channel dimensions. Here, we address these challenges with faradaic ICP (fICP) at a three-dimensional (3D) electrode comprising metallic microbeads. This 3D-electrode distributes the IDZ, and therefore, the electric field gradient utilized for counter-flow focusing across the full height of the fluidic channel, and its large area, microstructured surface supports smaller vortices. An additional bed of insulatingmore »microbeads restricts flow patterns and supplies a large area for surface conduction of ions through the IDZ. Finally, the resistance of this secondary bed enhances focusing by locally strengthening sequestering forces. This easy-to-build platform lays a foundation for the integration of enrichment with user-defined packed bed and electrode materials.« less
  3. Resonant soft X-ray scattering (RSoXS) probes structure with chemical sensitivity that is useful for determining the morphology of multiblock copolymers. However, the hyperspectral scattering data produced by this technique can be challenging to interpret. Here, we use computational scattering simulations to extract the microstructure of a model triblock copolymer from the energy-dependent scattering from RSoXS. An ABC triblock terpolymer formed from poly(4-methylcaprolactone) (P4MCL), poly(2,2,2-trifluoroethylacrylate) (PTFEA), and poly (dodecylacrylate) (PDDA), P4MCL- block -PTFEA- block -PDDA, was synthesized as the model triblock system. Through quantitative evaluation of simulated scattering data from a physics-informed set of candidate structure models against experimental RSoXS data, we find the best agreement with hexagonally packed core–shell cylinders. This result is also consistent with electron-density reconstruction from hard X-ray scattering data evaluated against electron-density maps generated with the same model set. These results demonstrate the utility of simulation-guided scattering analysis to study complex microstructures that are challenging to image by microscopy.
  4. Numerically solving partial differential equations (PDEs) remains a compelling application of supercomputing resources. The next generation of computing resources - exhibiting increased parallelism and deep memory hierarchies - provide an opportunity to rethink how to solve PDEs, especially time dependent PDEs. Here, we consider time as an additional dimension and simultaneously solve for the unknown in large blocks of time (i.e. in 4D space-time), instead of the standard approach of sequential time-stepping. We discretize the 4D space-time domain using a mesh-free kD tree construction that enables good parallel performance as well as on-the-fly construction of adaptive 4D meshes. To best use the 4D space-time mesh adaptivity, we invoke concepts from PDE analysis to establish rigorous a posteriori error estimates for a general class of PDEs. We solve canonical linear as well as non-linear PDEs (heat diffusion, advection-diffusion, and Allen-Cahn) in space-time, and illustrate the following advantages: (a) sustained scaling behavior across a larger processor count compared to sequential time-stepping approaches, (b) the ability to capture "localized" behavior in space and time using the adaptive space-time mesh, and (c) removal of any time-stepping constraints like the Courant-Friedrichs-Lewy (CFL) condition, as well as the ability to utilize spatially varying time-steps. We believemore »that the algorithmic and mathematical developments along with efficient deployment on modern architectures shown in this work constitute an important step towards improving the scalability of PDE solvers on the next generation of supercomputers.« less