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At least 19 records

Analysis of the SOR iteration for the 9-point Laplacian

The SOR iteration for solving linear systems of equations depends upon an overrelaxation factor omega. A theory for determining omega was given by Young (1950) for consistently ordered matrices. Here the optimal omega is determined for the 9-point stencil for the model problem of Laplace's equation on a square. Several orderings of the equations are considered, including the natural rowwise and multicolor orderings, all of which lead to non-consistently ordered matrices, and two equivalence classes of orderings are found with different convergence behavior and optimal omega's. The results for the natural rowwise ordering are compared to those of Garabedian (1956) and it is explained why both results are, in a sense, correct, even though they differ. Also analyzed is a pseudo SOR method for the model problem and it is shown that it is not as effective as the SOR methods. Finally, the point SOR methods are compared to known results for line SOR methods for this problem.

Loyce M. Adams↗

Optimal convolution SOR acceleration of waveform relaxation with application to semiconductor device simulation

In this paper we describe a novel generalized SOR (successive overrelaxation) algorithm for accelerating the convergence of the dynamic iteration method known as waveform relaxation. A new convolution SOR algorithm is presented, along with a theorem for determining the optimal convolution SOR parameter. Both analytic and experimental results are given to demonstrate that the convergence of the convolution SOR algorithm is substantially faster than that of the more obvious frequency-independent waveform SOR algorithm. Finally, to demonstrate the general applicability of this new method, it is used to solve the differential-algebraic system generated by spatial discretization of the time-dependent semiconductor device equations.

Reichelt, Mark↗

Fourier analysis of the SOR iteration

The SOR iteration for solving linear systems of equations depends upon an overrelaxation factor omega. It is shown that for the standard model problem of Poisson's equation on a rectangle, the optimal omega and corresponding convergence rate can be rigorously obtained by Fourier analysis. The trick is to tilt the space-time grid so that the SOR stencil becomes symmetrical. The tilted grid also gives insight into the relation between convergence rates of several variants.

Leveque, R. J.↗

SOR and MGR(nu) experiments on the Crystal multicomputer

This report describes distributed implementations of the red/black SOR algorithm and of the MGR(nu) multigrid algorithm on the Crystal multicomputer. Rates of convergence and observed efficiencies for both algorithms are compared.

Kamowitz, David↗

Comprehensive Analyses of Data Collected from TEREK (Solar EUV Telescope) RES-C (Solar X-Ray Spectrometer) and SORS (Solar Radio Spectrometer) on board CORONAS-1 Using Magnetohydrodynamic Models

By using the observed magnetic field data obtained from the Wilcox Solar Observatory at Stanford University as the inputs to a two-dimensional plane-of-sky magnetohydrodynamic model, via numerical relaxation method, we have deduced the plasma and magnetic field parameters for the observed coronal hole by CORONAS-1. The method for this self-consistent MHD analysis will be discussed in detail. Numerical results for the magnetic field configuration, velocity distribution, density and temperature distributions will be presented. We have converted the computed density to polarization brightness in order to directly compare the MHD outputs with observations. Also included is a summary of achievements made during the grant period. This section is summarized into three categories: 1) Visit of Co-Investigators; 2) Presentations; and 3) Papers published, accepted and submitted for publication in journals.

Wu, S. T.↗

Sorafenib derivatives-functionalized gold nanoparticles confer protection against tumor angiogenesis and proliferation via suppression of EGFR and VEGFR-2

Sorafenib is a multi-kinase inhibitor that has been highlighted as a tumor suppressor due to its anti-proliferative and anti-angiogenic properties, whereas the clinical application of Sorafenib is restricted by the side effects it may cause. The past decade has witnessed the development of a series of sorafenib derivatives to improve the clinical performance of sorafenib. Gold nanoparticles (AuNPs) have been widely utilized in drug delivery systems due to their unique properties, including biocompatible nature, simple preparation, and easy surface modification. Herein, this study is aimed to investigate the anti-tumor effects of new sorafenib derivatives-capped gold nanoparticles (AuNPs-New Sor) in tumor formation and metastasis as well as the underlying mechanisms. Initially, new sorafenib derivatives were constructed and combined with AuNPs to form AuNPs-New Sor, and the properties of synthesized AuNPs-New Sor were identified in a mouse model of tumorigenesis. The effect of AuNPs-New Sor on tumor vascular normalization was investigated by assessing vascular permeability and perfusion rate. Next, we evaluated the effect of AuNPs-New Sor on migration and viability of tumor cells and human umbilical vein endothelial cells (HUVECs) as well as on HUVEC angiogenesis in vitro. A melanoma mouse model was further established for in vivo substantiation of the anti-tumor effect of AuNPs-New Sor. According to the results, AuNPs could deliver new sorafenib derivatives into tumor tissues and downregulate the expression of epidermal growth factor receptor (EGFR) and vascular endothelial growth factor receptor-2 (VEGFR-2), thereby suppressing tumor migration, EMT, and angiogenesis in vitro. In addition, AuNPs-New Sor displayed competitive anti-tumor activities in vivo. Taken together, AuNPs-New Sor may attenuate tumor development and angiogenesis through downregulation of EGFR and VEGFR-2.

60 APPLIED LIFE SCIENCES↗

Sorption, solubility and cytotoxicity of novel antibacterial nanofilled dental adhesive resins

Dental adhesives hydrolyze in the mouth. This study investigated the water sorption (SOR), solubility (SOL) and cytotoxicity (CYTO) of experimental adhesives containing nitrogen-doped titanium dioxide nanoparticles (N_TiO 2 ). Specimens (n = 15/group [SOR, SOL]; n = 10/group [CYTO]) of unaltered Clearfil SE Protect (CSP), OptiBond Solo Plus (OSP), Adper Scotchbond (ASB) and experimental adhesives (OSP + 25% or 30% of N_TiO 2 ) were fabricated, desiccated (37 °C) and tested for SOR and SOL according to ISO Specification 4049 (2009). CYTO specimens were UV-sterilized (8 J/cm 2 ) and monomer extracted in growth medium (1, 3 or 7 days). Human pulp cells were isolated and seeded (0.5 × 10 4 ) for MTT assay. SOR and SOL data was analyzed using GLM and SNK (α = 0.05) and CYTO data was analyzed with Kruskal–Wallis and SNK tests (α = 0.05). SOR and SOL values ranged from 25.80 μg/mm 3 (30% N_TiO 2 ) to 28.01 μg/mm 3 (OSP) and 23.88 μg/mm 3 (30% N_TiO 2 ) to 25.39 μg/mm 3 (25% N_TiO 2 ). CYTO results indicated that pulp cells exposed to experimental materials displayed comparable viabilities (p > 0.05) to those of OSP. Experimental materials displayed comparable SOR, SOL and CYTO values (p > 0.05) when compared to unaltered materials. N_TiO 2 incorporation have not adversely impacted SOR, SOL and CYTO properties of unaltered adhesives.

60 APPLIED LIFE SCIENCES↗

The antibiotic sorangicin A inhibits promoter DNA unwinding in a Mycobacterium tuberculosis rifampicin-resistant RNA polymerase

Rifampicin (Rif) is a first-line therapeutic used to treat the infectious disease tuberculosis (TB), which is caused by the pathogen Mycobacterium tuberculosis (Mtb). The emergence of Rif-resistant (Rif R ) Mtb presents a need for new antibiotics. Rif targets the enzyme RNA polymerase (RNAP). Sorangicin A (Sor) is an unrelated inhibitor that binds in the Rif-binding pocket of RNAP. Sor inhibits a subset of Rif R RNAPs, including the most prevalent clinical Rif R RNAP substitution found in Mtb infected patients (S456>L of the β subunit). In this paper, we present structural and biochemical data demonstrating that Sor inhibits the wild-type Mtb RNAP by a similar mechanism as Rif: by preventing the translocation of very short RNAs. By contrast, Sor inhibits the RifR S456L enzyme at an earlier step, preventing the transition of a partially unwound promoter DNA intermediate to the fully opened DNA and blocking the template-strand DNA from reaching the active site in the RNAP catalytic center. By defining template-strand blocking as a mechanism for inhibition, we provide a mechanistic drug target in RNAP. Our finding that Sor inhibits the wild-type and mutant RNAPs through different mechanisms prompts future considerations for designing antibiotics against resistant targets. Also, we show that Sor has a better pharmacokinetic profile than Rif, making it a suitable starting molecule to design drugs to be used for the treatment of TB patients with comorbidities who require multiple medications.

59 BASIC BIOLOGICAL SCIENCES↗

Numerical algorithms for finite element computations on arrays of microprocessors

The development of a multicolored successive over relaxation (SOR) program for the finite element machine is discussed. The multicolored SOR method uses a generalization of the classical Red/Black grid point ordering for the SOR method. These multicolored orderings have the advantage of allowing the SOR method to be implemented as a Jacobi method, which is ideal for arrays of processors, but still enjoy the greater rate of convergence of the SOR method. The program solves a general second order self adjoint elliptic problem on a square region with Dirichlet boundary conditions, discretized by quadratic elements on triangular regions. For this general problem and discretization, six colors are necessary for the multicolored method to operate efficiently. The specific problem that was solved using the six color program was Poisson's equation; for Poisson's equation, three colors are necessary but six may be used. In general, the number of colors needed is a function of the differential equation, the region and boundary conditions, and the particular finite element used for the discretization.

Ortega, J. M.↗

Application of the multigrid method to grid generation

The multigrid method (MGM), used to numerically solve the pair of nonlinear elliptic equations commonly used to generate two dimensional boundary-fitted coordinate systems is discussed. Two different geometries are considered: one involving a coordinate system fitted about a circle and the other selected for an impinging jet flow problem. Two different relaxation schemes are tried: one is successive point overrelaxation and the other is a four-color scheme vectorizeable to take advantage of a parallel processor computer for greater computational speed. Results using MGM are compared with those using SOR (doing successive overrelaxations with the corresponding relaxation scheme on the fine grid only). It is found that MGM becomes significantly more effective than SOR as more accuracy is demanded and as more corrective grids, or more grid points, are used. For the accuracy required, it is found that MGM is two to three times faster than SOR in computing time. With the four-color relaxation scheme as applied to the impinging jet problem, the advantage of MGM over SOR is not as great. This may be due to the effect of a poor initial guess on MGM for this problem.

Ohring, S.↗

Short Exploration Extravehicular Mobility Unit Testing Setup: Evaluation Under Realistic Pressure and Thermal Conditions

The purpose of Short Exploration Extravehicular Mobility Unit (SxEMU) thermal vacuum testing was to verify the functionality of the Design Verification Testing (DVT) prototype xEMU (SxEMU for this test) at vacuum pressures and extreme space and lunar surface temperature conditions. The SxEMU Thermal Vacuum Test was the culmination of the DVT xEMU project. This paper’s focus is on the pre-Extravehicular Activity (EVA) test setup, and general performance of the SxEMU Portable Life Support Subsystem (xPLSS), with focus on the performance of the Primary Oxygen Assembly (POA) and Secondary Oxygen Assembly (SOA), including Secondary Oxygen Regulator (SOR) takeover and the POA and SOA low-setpoint change inhibit. The initial pre-EVA test preparation included recharging the batteries and replenishing consumables, including test-system water, oxygen assemblies (with gaseous nitrogen), and the integrated thermal loops, including the Feedwater Supply Assemblies. xPLSS functionality testing included carbon dioxide (CO2) removal via the Rapid Cycle Amine swingbed system, thermal loop temperature control, and monitoring of suit ventilation loop pressure, temperature, and CO2 percentages. Testing evaluated automatic takeover of suit pressure control by the SOR after the primary oxygen supply is depleted. The Primary Oxygen Regulator and SOR low-setpoint change inhibit function prevents the crewmember from inadvertently setting the primary regulator to a low pressure setpoint during an EVA.

xPLSS↗

Vector processor algorithms for transonic flow calculations

This paper discusses a number of algorithms for solving the transonic full-potential equation in conservative form on a vector computer, such as the CDC STAR-100 or the CRAY-1. Recent research with the 'artificial density' method for transonics has led to development of some new iteration schemes which take advantage of vector-computer architecture without suffering significant loss of convergence rate. Several of these more promising schemes are described and 2-D and 3-D results are shown comparing the computational rates on the STAR and CRAY vector computers, and the CYBER-175 serial computer. Schemes included are: (1) Checkerboard SOR, (2) Checkerboard Leapfrog, (3) odd-even vertical line SOR, and (4) odd-even horizontal line SOR.

South, J. C., Jr.↗

Breaking the passivation barrier via d-p orbital optimization for stable hydrogen production and sulfion upgrading

The development of energy-efficient hydrogen production technologies represents a critical pathway toward achieving global carbon neutrality objectives. This work provides fundamental insights into overcoming catalyst passivation challenges in sulfide oxidation reaction (SOR)-coupled hydrogen evolution reaction (HER) systems through precise orbital hybridization engineering. Our theoretical simulations reveal that sulfur-passivated ruthenium surfaces can effectively modulate d-p orbital hybridization, significantly reduce d-electron activity while stabilizing long-chain S 8 species and decreasing intermediate adsorption energies. Furthermore, metal carbides/ruthenium heterostructure (MC/Ru, M = V, Mo, W) was designed to achieve simultaneous optimization of both HER (∆G H* = −0.11 eV) and SOR (∆G RDS = 1.51 eV) via work-function-mediated interfacial electron transfer, which effectively tailors surface electronic states. Guided by theoretical predictions, we successfully synthesized a series of metal carbides/ruthenium/nitrogen-doped carbon catalysts based on a solid-phase reaction and designated as MC/Ru@NC (M = V, Mo, W). The optimized VC/Ru@NC catalyst exhibits exceptional performance in a membrane-free two-electrode system, achieving an ultralow cell voltage of 0.76 V at 200 mA cm −2 with outstanding stability over 1600 h, while maintaining 97.5 % Faradaic efficiency for hydrogen production and 73.8 % sulfur recovery efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Trichloroethylene replacements for the cleaning of silicone oil used in the internal gelation process

Silicone oil continues to be used as a gelation medium for internal gelation process. Typically, the silicone oil has been removed from the gel spheres using trichloroethylene (TCE) washes. However, TCE is no longer a viable option for large-scale operations because of environmental issues, health concerns, and disposal costs. Furthermore, during the development of a large gelation system at the Y-12 National Security Complex, two new TCE wash replacements were identified. NuSolv SOR-C and FluoSolv WS were used in a number of uranium runs and found to effectively remove silicone oil. NuSolv SOR-C was determined to be the best option.

36 MATERIALS SCIENCE↗

Enhancing Heavy-Oil-Recovery Efficiency by Combining Low-Salinity-Water and Polymer Flooding

Summary Combining low-salinity-water (LSW) and polymer flooding was proposed to unlock the tremendous heavy-oil resources on the Alaska North Slope (ANS). The synergy of LSW and polymer flooding was demonstrated through coreflooding experiments at various conditions. The results indicate that the high-salinity polymer (HSP) (salinity = 27,500 ppm) requires nearly two-thirds more polymer than the low-salinity polymer (LSP) (salinity = 2,500 ppm) to achieve the target viscosity at the condition of this study. Additional oil was recovered from LSW flooding after extensive high-salinity-water (HSW) flooding [3 to 9% of original oil in place (OOIP)]. LSW flooding performed in secondary mode achieved higher recovery than that in tertiary mode. Also, the occurrence of water breakthrough can be delayed in the LSW flooding compared with the HSW flooding. Strikingly, after extensive LSW flooding and HSP flooding, incremental oil recovery (approximately 8% of OOIP) was still achieved by LSP flooding with the same viscosity as the HSP. The pH increase of the effluent during LSW/LSP flooding was significantly greater than that during HSW/HSP flooding, indicating the presence of the low-salinity effect (LSE). The residual-oil-saturation (Sor) reduction induced by the LSE in the area unswept during the LSW flooding (mainly smaller pores) would contribute to the increased oil recovery. LSP flooding performed directly after waterflooding recovered more incremental oil (approximately 10% of OOIP) compared with HSP flooding performed in the same scheme. Apart from the improved sweep efficiency by polymer, the low-salinity-induced Sor reduction also would contribute to the increased oil recovery by the LSP. A nearly 2-year pilot test in the Milne Point Field on the ANS has shown impressive success of the proposed hybrid enhanced-oil-recovery (EOR) process: water-cut reduction (70 to less than 15%), increasing oil rate, and no polymer breakthrough so far. This work has demonstrated the remarkable economical and technical benefits of combining LSW and polymer flooding in enhancing heavy-oil recovery.

Engineering↗

GPU Acceleration of a Diagnostic Wind Solver

Reducing QUIC-Fire simulation runtimes is crucial in enabling simulation ensembles to guide science-driven prescribed fire planning in regions of complex terrain. Utilizing GPUs through OpenACC and Kokkos frameworks to accelerate generation of 3D windfields in QUIC-Fire would provide substantial speedup to the runtime of the code. Using GPUs for the Successive Over-Relaxation (SOR) algorithm utilized in QUIC-Fire will require deriving a ‘four colored’ version of the well explored ‘Red-Black’ SOR parallelization scheme. This effort could open the door for utilizing GPUs in other portions of the QUIC-Fire algorithm, increasing its viability in more complex and larger domains.

58 GEOSCIENCES↗

Approximate factorization for incompressible flow

For computational solution of the incompressible Navier-Stokes equations, the approximate factorization (AF) algorithm is used to solve the vectorized momentum equation in delta form based on the pressure calculated in the previous time step. The newly calculated velocities are substituted into the pressure equation (obtained from a linear combination of the continuity and momentum equation), which is then solved by means of line SOR. Computational results are presented for the NACA 66 sub 3 018 airfoil at Reynolds numbers of 1000 and 40,000 and attack angles of 0 and 6 degrees. Comparison with wind tunnel data for Re = 40,000 indicates good qualitative agreement between measured and calculated pressure distributions. Quantitative agreement is only fair, however, with the calculations somewhat displaced from the measurements. Furthermore, the computed velocity profiles are unrealistically thick around the airfoil, due to the excessive amount of artificial viscosity needed for stability. Based on the performance of the algorithm with regard to stability, it is concluded that AF/SOR is suitable for calculations at Reynolds numbers less than 10,000. Speedwise, the method is faster than point SOR by at least a factor of two.

Bernard, R. S.↗

Multi-grid solution of Neumann pressure problem for viscous flows using primitive variables

The multi-grid (MG) technique has been advanced for use with the Neumann boundary-value problem in clustered curvilinear orthogonal coordinates. This comprises an important step in the analysis of viscous flows using the velocity-pressure formulation of the Navier-Stokes equations. With successive over-relaxation (SOR) as the smoothing operator and with suitably formulated restriction and coarse-grid-correction operators, a 4-grid procedure enhances the efficiency of fine-grid solutions of the Neumann problem by a factor of 3 to 5, depending on the problem parameters. Thy influence of the smoothing operator is also examined by employing the alternating-direction implicit and the strongly implicit techniques instead of SOR.

Ghia, U.↗