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At least 1,531 records · Page 85

Recent Improvements to the NWChem COSMO Module

This work presents recent developments in the COSMO solvation model implementation in NWChem. A new cavity construction approach, based on the solvent-excluding surface (SES) and utilizing the well-established GEPOL algorithm, has been introduced. Additionally, a straightforward procedure to merge surface segments that are too close─often a source of numerical artifacts─has been implemented. The available methods for correcting outlying surface charges have also been reviewed and improved. To validate the new implementation, we computed dielectric solvation energies for a chemically diverse set of approximately 100 molecules, including neutral species, small ions, and common ionic liquid components. Results were compared to those from GAMESS using the double-cavity method as a reference. Although the double-cavity approach can be regarded as more accurate, the simpler correction schemes available in NWChem─based on scaling factors or Lagrange multipliers─can achieve excellent agreement if the potential is also properly corrected, with mean unsigned deviations of around 0.15 kcal/mol. Predictions of typical vapor–liquid and liquid–liquid equilibria using a COSMO-SAC variant based on NWChem also showed very promising results.

Cavities↗

Active Thermochemical Tables: The Partition Function of Hydroxymethyl (CH 2 OH) Revisited

The best currently available set of temperature-dependent non-rigid rotor anharmonic oscillator (NRRAO) thermochemical and thermophysical properties of hydroxymethyl radical is presented. The underlying partition function relies on a critically evaluated complement of accurate experimental and theoretical data, and is constructed using a two-pronged strategy that combines contributions from large amplitude motions obtained from direct counts, with contributions from the other internal modes of motion obtained from analytic NRRAO expressions. The contributions from the two strongly coupled large-amplitude motions of CH 2 OH, OH torsion and CH 2 wag, are based on energy levels obtained by solving the appropriate two-dimensional projection of a fully-dimensional potential energy surface that was recently obtained at the CCSD(T)/cc-pVTZ level of theory. The contributions of the remaining seven, more rigid, vibrational modes and of the external rotations are captured by NRRAO corrections to the standard rigid rotor harmonic oscillator (RRHO) treatment, which include corrections for vibrational anharmonicities, rotation-vibration interaction, Coriolis effects, and low-temperature. Here, the basic spectroscopic constants needed for the construction of the initial RRHO partition function rely on experimental ground-state rotational constants and the best available experimental fundamentals, additionally complemented by fundamentals obtained from the variational solution of the full-dimensional potential energy surface using a recently developed two-component multi-layer Lanczos algorithm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

COMBIgor: Data-Analysis Package for Combinatorial Materials Science

Combinatorial experiments involve synthesis of sample libraries with lateral composition gradients requiring spatially-resolved characterization of structure and properties. Here, due to maturation of combinatorial methods and their successful application in many fields, the modern combinatorial laboratory produces diverse and complex data sets requiring advanced analysis and visualization techniques. In order to utilize these large data sets to uncover new knowledge, the combinatorial scientist must engage in data science. For data science tasks, most laboratories adopt common-purpose data management and visualization software. However, processing and cross-correlating data from various measurement tools is no small task for such generic programs. Here we describe COMBIgor, a purpose-built open-source software package written in the commercial Igor Pro environment, designed to offer a systematic approach to loading, storing, processing, and visualizing combinatorial data sets. It includes (1) methods for loading and storing data sets from combinatorial libraries, (2) routines for streamlined data processing, and (3) data analysis and visualization features to construct figures. Most importantly, COMBIgor is designed to be easily customized by a laboratory, group, or individual in order to integrate additional instruments and data-processing algorithms. Utilizing the capabilities of COMBIgor can significantly reduce the burden of data management on the combinatorial scientist.

97 MATHEMATICS AND COMPUTING↗

Influence of vibrational treatment on thermomechanical response of material under conditions identical to friction stir welding

A molecular dynamics model was constructed to describe material loading on the atomic scale by the mode identical to friction stir welding. It was shown that additional vibration applied to the tool during the loading mode provides specified intensity values and continuous thermomechanical action during welding. An increase in additional vibration intensity causes an increase both in the force acting on the workpiece from the rotating tool and in temperature within the welded area.

42 ENGINEERING↗

Cryogenic goniometer for measurements in pulsed magnetic fields fabricated via additive manufacturing technique

Complex high-precision mechanical devices can be fabricated using 3-dimensional printing technology with the help of computer-aided design. Using 3D stereolithography, we have constructed a cryogenic goniometer for measurements in pulsed magnetic fields of up to 100 T, at temperatures as low as 0.5 K. We review the properties of several materials tested in developing the goniometer and report on its design and performance. The goniometer allows samples to be rotated in situ to a precision of 0.2 deg, so that the field can be applied at many different angles to the samples’ symmetry directions. Following its success, we establish that 3D printing is now a viable technology for pulsed-field and other cryogenic probes.

3D printing↗

Spatially resolved land and grid model of carbon neutrality in China

China has committed to achieve net carbon neutrality by 2060 to combat global climate change, which will require unprecedented deployment of negative emissions technologies, renewable energies (RE), and complementary infrastructure. At terawatt-scale deployment, land use limitations interact with operational and economic features of power systems. To address this, we developed a spatially resolved resource assessment and power systems planning optimization that models a full year of power system operations, sub-provincial RE siting criteria, and transmission connections. Our modeling results show that wind and solar must be expanded to 2,000 to 3,900 GW each, with one plausible pathway leading to 300 GW/yr combined annual additions in 2046 to 2060, a three-fold increase from today. Over 80% of solar and 55% of wind is constructed within 100 km of major load centers when accounting for current policies regarding land use. Large-scale low-carbon systems must balance key trade-offs in land use, RE resource quality, grid integration, and costs. Under more restrictive RE siting policies, at least 740 GW of distributed solar would become economically feasible in regions with high demand, where utility-scale deployment is limited by competition with agricultural land. Effective planning and policy formulation are necessary to achieve China’s climate goals.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Enhancing Grid Resilience during Wildfires in Socioeconomic Vulnerable Regions using Powered and Non-Powered Hydro Dams

In many regions around the world, wildfires have become a growing threat, exacerbated by factors such as climate change, droughts, and urban sprawl. These wildfires often wreak havoc on power infrastructure, leading to extended power outages, which can have devastating consequences for communities, especially in socioeconomically vulnerable areas. Ensuring grid resiliency in the face of these challenges is of paramount importance. One innovative approach to mitigating the impact of wildfires on the power grid is the utilization of hydropower facilities including both powered and non-powered hydro dams. While powered hydro dams along with additional infrastructure like energy storage and solar photovoltaic can provide resilience during wildfire-related outages, non-powered dams, originally constructed for purposes other than electricity generation, also offer a unique opportunity to bolster grid resilience. In this paper, we aim to explore the efficacy of hydro-dams in general to provide resiliency during wildfire-induced outages.

Wildfires, Resilience, Grid Resiliency, Hydropower↗

MO-FG-CAMPUS-TeP3-03: Calculation of Proton Pencil Beam Properties with Full Beamline Model in TOPAS

Purpose: Introducing Monte Carlo based dose calculation algorithms into proton therapy planning systems (TPS) leads to improved accuracy. However accurate modelling of the proton pencil beam impinging the patient is necessary. Current approaches rely on measurement-driven reconstruction of phase-space and spectrum properties, typically constrained to analytical model functions. In this study a detailed Monte Carlo model of the complete cyclotron-based delivery system was created with the aim of providing more representative beam properties at treatment position. Methods: A model of the Varian Probeam proton system from the cyclotron exit to isocenter was constructed in the TOPAS Monte Carlo framework. The beam evolution through apertures and magnetic elements was validated using Transport/Turtle calculations and additionally against measurements from the Probeam™ system at Scripps Proton Therapy Center (SPTC) in San Diego, CA. A voxelized water phantom at isocenter allowed for comparison of the dose-depth curve from the Probeam model with that of a corresponding Gaussian beam over the entire energy range (70–240 MeV). Measurements of relative beam fluence cross-profiles and depth-dose curves at and around isocenter were also compared to the MC results. Results: The simulated TOPAS beam envelope was found to agree with both the Transport/Turtle and measurements to within 5% for most of the beamline. The MC predicted energy spectrum at isocenter was found to deviate increasingly from Gaussian at energies below 160 MeV. The corresponding effects on the depth dose curve agreed well with measurements. Conclusion: Given the flexibility of TOPAS and available details of the delivery system, an accurate characterization of a proton pencil beam at isocenter is possible. Incorporation of the MC derived properties of the proton pencil beam can eliminate analytical approximations and ultimately increase treatment plan accuracy and quality. Both authors are employees of Varian Medical Systems.

60 APPLIED LIFE SCIENCES↗

t -channel dark matter models – a whitepaper

This report, summarising work achieved in the context of the LHC Dark Matter Working Group, investigates the phenomenology of t -channel dark matter models, spanning minimal setups with a single dark matter candidate and mediator to more complex constructions closer to UV-complete models. For each considered class of models, we examine collider, cosmological and astrophysical implications. In addition, we explore scenarios with either promptly decaying or long-lived particles, as well as featuring diverse dark matter production mechanisms in the early universe. By providing a unified analysis framework, numerical tools and guidelines, this work aims to support future experimental and theoretical efforts in exploring t -channel dark matter models at colliders and in cosmology.

Arina, Chiara [Universite Catholique de Louvain, L↗

Evaluation of the Performance of Houses With and Without Supplemental Dehumidification in a Hot-Humid Climate

This report, Evaluation of the Performance of Houses with and without Supplemental Dehumidification in a Hot-Humid Climate, describes a research study that that was conducted by the Building Science Corporation (BSC) Building America Research Team. BSC seeks to research and report on the field monitoring of the performance of in-situ supplemental dehumidification systems in low energy, high performance, homes in a Hot-Humid climate. The purpose of this research project was to observe and compare the humidity control performance of new, single family, low energy, and high performance, homes. Specifically, the study sought to compare the interior conditions and mechanical systems operation between two distinct groups of houses, homes with a supplemental dehumidifier installed in addition to HVAC system, and homes without any supplemental dehumidification. The subjects of the study were ten single-family new construction homes in New Orleans, LA.Data logging equipment was installed at each home in 2012. Interior conditions and various end-use loads were monitored for one year. In terms of averages, the homes with dehumidifiers are limiting elevated levels of humidity in the living space. However, there was significant variation in humidity control between individual houses. An analysis of the equipment operation did not show a clear correlation between energy use and humidity levels. In general, no single explanatory variable appears to provide a consistent understanding of the humidity control in each house. Indoor humidity is likely due to all of the factors we have examined, and the specifics of how they are used by each occupant.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Evaluation of the Performance of Houses With and Without Supplemental Dehumidification in a Hot-Humid Climate

This report describes a research study that was conducted by the Building Science Corporation (BSC) Building America Research Team. BSC seeks to research and report on the field monitoring of the performance of in-situ supplemental dehumidification systems in low energy, high performance homes in a hot-humid climate. The purpose of this research project was to observe and compare the humidity control performance. Specifically, the study sought to compare the interior conditions and mechanical systems operation between two distinct groups of houses; homes with a supplemental dehumidifier installed in addition to HVAC system, and homes without any supplemental dehumidification. The subjects of the study were 10 single-family, new construction homes in New Orleans, LA.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

High Performance Equilibrium Solvers for Integrated Magnetic Fusion Simulations

With the funding provided by this award, we developed numerical codes for the study of magnetically confined plasmas for fusion applications. Accordingly, our work can be divided into two separate categories: 1) the design and analysis of novel numerical methods providing high accuracy and high efficiency; 2) the study of the equilibrium and stability of magnetically confined plasmas with some of these numerical codes, as well as the study of the nature of the turbulent behavior which may arise in the presence of instabilities. We first developed new numerical schemes based on integral equation methods for the computation of steady-state magnetic configurations in fusion experiments, providing high accuracy for the magnetic field and its derivatives, which are required for stability and turbulence calculations. We employed different integral formulations depending on the application of interest: axisymmetric or non-axisymmetric equilibria, force-free or magnetohydrodynamic equilibria, fixed-boundary equilibria or free-boundary equilibria. While efficient, these methods do not yet apply to plasma boundaries which are not smooth, a situation which is fairly common in magnetic confinement experiments. To address this temporary weakness, we also constructed a new steady-state solver based on the Hybridizable Discontinuous Galerkin (HDG) method, which provides full geometric flexibility. In addition to these numerical tools focused on steady-states, we also contributed to the improvement of the speed and accuracy of codes simulating the plasma dynamics of fusion plasmas, by developing a novel velocity space representation for the efficient solution of kinetic equations, which most accurately describe the time evolution of hot plasmas in fusion experiments. Using the tools discussed above, we studied several questions pertaining to the equilibrium and stability of magnetically confined plasmas. In particular, we derived a new simple model for axisymmetric devices called tokamaks, to predict how elongated a fusion plasma can be before it becomes unstable and collapses. We also looked at the effect of the shape of the outer plasma surface on key properties of the steady-state magnetic configurations, and how these properties impact turbulence in fusion plasmas, and the corresponding transport of momentum. Likewise, we studied the role of large localized flows on the steady-state magnetic configurations, and how they may influence plasma stability and turbulence. Non-axisymmetric steady-state magnetic configurations are inherently more complex than axisymmetric steady-state configurations, and the subject of ongoing controversies regarding the regularity of the equations determining such steady-states, and their solutions. Implementing an existing NYU code in a new geometry, we studied the nature of the singularity of the solutions observed in the code, and methods to eliminate them. Our main conclusion is that by appropriately tailoring the plasma boundary, it is possible to eliminate the singularities otherwise appearing in our simulations, and to obtain steady-states which appear to be smooth. To gain further insights on incompletely understood turbulence phenomena, we proposed a new reduced model capturing most of these phenomena, which is simple enough to not require expensive numerical simulations on massive supercomputers to investigate them. We demonstrated the strong similarity between our simulations and published results obtained from computationally expensive simulations, and plan to rely on our reduced model to identify the key mechanisms determining the evolution and strength turbulent driven transport in fusion plasmas. Finally, we proposed a new framework for tokamak reactor design studies, enabling us to consider the relative merits of steady-state versus pulsed fusion reactors. We found that pulsed fusion reactors may benefit most from recent advances in magnet technology, and the availability of very high field magnets. As such, they may become more desirable than steady-state tokamak reactors for cost efficient electricity generation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Additive Manufacturing for Large Displacement Unmanned Underwater Vehicles (LDUUVs)

Oak Ridge National Laboratory partnered with Anduril Industries to develop the process for adapting large format additive manufacturing for the production of underwater vehicles. This research started by defining and selecting a polymer for the vehicle panels. Coatings were tested at 9000PSI to ensure proper bonding to the 3D printed panels, then tensile tested to understand the mechanical properties. A vehicle panel fairing set was design optimized for the 3D printing process and then 3D printed. Additional work optimized coatings and tested additional reinforcements methods such as fiber weave and z-casting with fiber rods and resin. Finally, a full vehicle was constructed and successfully tested in open water by Anduril.

36 MATERIALS SCIENCE↗

Density jumps near the virial radius of galaxy clusters

Recent simulations have indicated that the dark matter halos of galaxy clusters should feature steep density jumps near the virial radius. Since the member galaxies are expected to follow similar collisionless dynamics as the dark matter, the galaxy density profile should show such a feature as well. We examine the potential of current data sets to test this prediction by selecting cluster members for a sample of 56 low-redshift (0.1<z<0.3) galaxy clusters, constructing their projected number density profiles, and fitting them with two profiles, one with a steep density jump and one without. Additionally, we investigate the presence of a jump using a non-parametric spline approach. We find that some of these clusters show strong evidence for a model with a density jump, with the strength of the signal increasing with the inclusion of spectroscopic cluster member identification. We discuss avenues for further analysis of the density jump with future data sets, particularly with the inclusion of additional spectroscopy of cluster outskirts.

79 ASTRONOMY AND ASTROPHYSICS↗

Rolamite - A new mechanical design concept

Rolamite, a mechanical suspension system, provides substantial reductions in friction in the realm of extremely low bearing pressures. In addition, rolamite devices are easily microminiaturized, are extremely tolerant of production variations and are inherently capable of virtually all functions to construct most electromechanical devices.

Wilkes, D. F.↗

Processing laser velocimeter high-speed burst counter data

The statistical calculations of the mean and potential bias errors are considered with respect to their applicability to the randomly sampled velocity data obtained from a laser velocimeter. Techniques for displaying the resulting data in the form of arrow plots, flow streamline plots, and contour maps are also discussed. A description is presented of the operation of a new hardware interface between the signal processing electronics and the computer. The interface has been constructed to make it possible to use recently developed data processing techniques for obtaining turbulent power spectra from laser velocimeter data. Additional capabilities which were built into the interface allow the measurement of the velocity vector for each particle passing through the laser velocimeter sample window. By processing the data with extended versions of the turbulent power spectra techniques, cross spectra, interactions between velocity magnitude fluctuations, and flow angle fluctuations may be investigated.

Meyers, J. F.↗