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Uncovering the role of nanoscale precipitates on martensitic transformation and superelasticity

Here we characterize the role of coherent nanoscale B2 Ni 50 Al 50 precipitates on the temperature- and stress-induced martensitic phase transformation in nanocrystalline Ni 63 Al 37 shape memory alloys using multi-million-atoms molecular dynamics (MD) simulations. We studied two types of precipitates: one with single crystal precipitates (SXP) and a second where grain boundaries cut through precipitates (PXP). Simulations reveal that the presence of B2 precipitates stabilizes the cyclic flag-shaped stress-strain response, characteristic of superelasticity, and reduces remnant strain. In contrast, single-phase nanocrystalline Ni 63 Al 37 exhibits degradation of the reverse transformation during cyclic loading and, eventually, incomplete reversible transformation within a few cycles. This is consistent with previous experimental findings of ultra-low fatigue in Ni-Ti-Cu alloys with Ti 2 Cu precipitates. The simulations reveal that the presence of precipitates significantly improves the reversibility of the transformation by acting as elastic zones that partially shield the martensitic transformation and drive the reverse transformation. A detailed analysis of the MD trajectories reveals that the martensitic transformation of the matrix induces ultra-large elastic deformation in some of the B2 precipitates (approximately 12%) to the point of resulting in a martensite-like atomic structure.

36 MATERIALS SCIENCE↗

Phenomena identification and categorization by the required level of multiphysics coupling in FHR modeling and simulation

Here, this study identifies the phenomena that impact the accuracy of the multiphysics analysis of fluoride salt-cooled high temperature reactors (FHR) and categorizes the level of coupling needed to model these phenomena with sufficient accuracy in the context of three scenarios, namely, normal operation, station blackout, and simultaneous withdrawal of all control rods. Such a study is a necessary step prior to developing or extending existing multiphysics modeling and simulation tools. The identified multiphysics phenomena are categorized into the groups requiring ‘‘tight” and ‘‘loose” coupling. ‘‘Tight” coupling refers to phenomena that require iterative feedback between multiple physics modules/methods whereas ‘‘loose” coupling refers to phenomena that require only data from other physics that can be pre-calculated and shared in tabular or functional form. For the station blackout scenario, it was determined that no identified phenomena required tight coupling. For the rod withdrawal and normal operation scenarios, it is found that there is a large number of phenomena that require tight coupling between neutronics and thermal hydraulics.

42 ENGINEERING↗

PSCF+: An Extended and Improved Open-Source Software Package for Polymer Self-Consistent Field Calculations

This work introduces PSCF+, a freely available open‑source software tool for modeling how block copolymers self‑assemble into ordered nanoscale structures. The software allows researchers to study a wide range of polymer models and interaction types, making it possible to directly compare theoretical predictions with molecular and simulation‑based studies in a consistent way. PSCF+ incorporates several recently developed numerical methods that significantly reduce computer memory requirements and speed up calculations, enabling efficient use of modern GPU hardware. Here, it also provides automated tools to calculate free‑energy landscapes and phase boundaries, which are essential for understanding and predicting material behavior. Together, these advances make PSCF+ a powerful and flexible platform for studying polymer self‑assembly and support the design of new polymeric materials for scientific and technological applications.

Chemical calculations↗

Supernova neutrino signals based on long-term axisymmetric simulations

ABSTRACT We study theoretical neutrino signals from core-collapse supernova (CCSN) computed using axisymmetric CCSN simulations that cover the post-bounce phase up to ∼4 s. We provide basic quantities of the neutrino signals such as event rates, energy spectra, and cumulative number of events at some terrestrial neutrino detectors, and then discuss some new features in the late phase that emerge in our models. Contrary to popular belief, neutrino emissions in the late phase are not always steady, but rather have temporal fluctuations, the vigour of which hinges on the CCSN model and neutrino flavour. We find that such temporal variations are not primarily driven by proto-neutron star convection, but by fallback accretion in exploding models. We assess the detectability of these temporal variations, and find that IceCube is the most promising detector with which to resolve them. We also update fitting formulae first proposed in our previous paper for which the total neutrino energy emitted at the CCSN source is estimated from the cumulative number of events in each detector. This will be a powerful technique with which to analyse real observations, particularly for low-statistics data.

79 ASTRONOMY AND ASTROPHYSICS↗

A Global System for Transportation Simulation and Visualization in Emergency Evacuation Scenarios

Simulation-based studies are frequently used for evacuation planning and decision making processes. Given the transportation systems complexity and data availability, most evacuation simulation models focus on certain geographic areas. With routine improvement of OpenStreetMap road networks and LandScanTM global population distribution data, we present WWEE, a uniform system for world-wide emergency evacuation simulations. WWEE uses unified data structure for simulation inputs. It also integrates a super-node trip distribution model as the default simulation parameter to improve the system computational performance. Two levels of visualization tools are implemented for evacuation performance analysis, including link-based macroscopic visualization and vehicle-based microscopic visualization. For left-hand and right-hand traffic patterns in different countries, the authors propose a mirror technique to experiment with both scenarios without significantly changing traffic simulation models. Ten cities in US, Europe, Middle East, and Asia are modeled for demonstration. With default traffic simulation models for fast and easy-to-use evacuation estimation and visualization, WWEE also retains the capability of interactive operation for users to adopt customized traffic simulation models. For the first time, WWEE provides a unified platform for global evacuation researchers to estimate and visualize their strategies performance of transportation systems under evacuation scenarios.

Emergency Evacuation↗

Halo Contraction Effect in Hydrodynamic Simulations of Galaxy Formation

The condensation of gas and stars in the inner regions of dark matter halos leads to a more concentrated dark matter distribution. While this effect is based on simple gravitational physics, the question of its validity in hierarchical galaxy formation has led to an active debate in the literature. We use a collection of several state-of-the-art cosmological hydrodynamic simulations to study the halo contraction effect in systems ranging from dwarf galaxies to clusters of galaxies, at high and low redshift. The simulations are run by different groups with different codes and include hierarchical merging, gas cooling, star formation, and stellar feedback. We show that in all our cases the inner dark matter density increases relative to the matching simulation without baryon dissipation, at least by a factor of several. The strength of the contraction effect varies from system to system and cannot be reduced to a simple prescription. We present a revised analytical model that describes the contracted mass profile to an rms accuracy of about 10%. The model can be used to effectively bracket the response of the dark matter halo to baryon dissipation. The halo contraction effect is real and must be included in modeling of the mass distribution of galaxies and galaxy clusters.

79 ASTRONOMY AND ASTROPHYSICS↗

SIMULATION-BASED WEATHER NORMALIZATION APPROACH TO STUDY THE IMPACT OF WEATHER ON ENERGY USE OF BUILDINGS IN THE U.S.

Weather normalization is a crucial task in several applications related to building energy conservation such as retrofit measurements and energy rating. This paper documents preliminary results found from an effort to determine a set of weather adjustment coefficients that can be used to smooth out impacts of weather on energy use of buildings in 1020 weather location sites available in the U.S. The U.S. Department of Energy (DOE) commercial reference building models are adopted as hypothetical models with standard operations to deliver consistency in modeling. The correlation between building envelop design, HVAC system design and properties for different building types and the change in heating and cooling energy consumption caused by variations in weather is examined.

buildings↗

A systematic study of carbon–oxygen white dwarf mergers: Mass combinations for type Ia supernovae

Mergers of two carbon–oxygen (CO) white dwarfs (WDs) have been considered to be progenitors of Type Ia supernovae (SNe Ia). Based on smoothed particle hydrodynamics (SPH) simulations, previous studies have claimed that mergers of CO WDs lead to SN Ia explosions either in the dynamical merger phase or the stationary rotating merger remnant phase. However, the mass range of CO WDs that lead to SNe Ia has not yet been clearly identified. In the present work, we perform systematic SPH merger simulations for the WD masses ranging from 0.5 M{sub ⊙} to 1.1 M{sub ⊙} with higher resolutions than the previous systematic surveys and examine whether or not carbon burning occurs dynamically or quiescently in each phase. We further study the possibility of SNe Ia explosions and estimate the mass range of CO WDs that lead to SNe Ia. We found that when both WDs are massive, i.e., in the mass range of 0.9 M{sub ⊙}⩽M{sub 1,2}⩽1.1 M{sub ⊙}, they can explode as an SN Ia in the merger phase. On the other hand, when the more massive WD is in the range of 0.7 M{sub ⊙}⩽M{sub 1}⩽0.9 M{sub ⊙} and the total mass exceeds 1.38 M{sub ⊙}, they can finally explode in the stationary rotating merger remnant phase. We estimate the contribution of CO WD mergers to the entire SN Ia rate in our galaxy to be of ≲9%. Thus, it might be difficult to explain all galactic SNe Ia with CO WD mergers.

79 ASTRONOMY AND ASTROPHYSICS↗

Effect of Low Temperature on a 4 W/60 K Pulse-Tube Cryocooler for Cooling HgCdTe Detector

Temperature is an extremely important parameter for the material of the space-borne infrared detector. To cool an HgCdTe-infrared detector, a Stirling-type pulse-tube cryocooler (PTC) has been developed based on a great deal of numerical simulations, which are performed to investigate the thermodynamic behaviors of the PTC. The effects of different low temperatures are presented to analyze different energy flows, losses, phase shifts, and impedance matching of the PTC at a temperature range of 40–120 K, where woven wire screens are used. Finally, a high-efficiency coaxial PTC has been designed, built, and tested, operating around 60 K after a number of theoretical and experimental studies. The PTC can offer a no-load refrigeration temperature of 40 K with an input electric power of 150 W, and a cooling power of 4 W at 60 K is obtained with Carnot efficiency of 12%. In addition, a comparative study of simulation and experiment has been carried out, and some studies on reject temperatures have been presented for a thorough understanding of the PTC system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Spatial Impacts of Electric Vehicle Charging on Power Grid Stability: A Downtown Atlanta Case Study

The rapid increase in electric vehicle (EV) charging demand poses a potential risk to power grid stability, particularly as the spatial distribution of this demand remains underexplored. Existing research often focuses on technical optimization models while overlooking the geographic and human dynamics that affect energy consumption. This study addresses this gap by incorporating mobility data to estimate both building energy use and EV charging demand while also considering geographic factors for a better understanding of grid load. Using agent-based simulations and the Open-Source Distribution System Simulator, the study evaluates the effect of various EV penetration scenarios on grid voltage and unbalance. The results show that, although voltage remains within acceptable limits at lower EV penetration rates, significant voltage drop and unbalance occur as EV penetration exceeds 40%, particularly in residential areas with high charging demand. This study offers a framework for integrating spatial analysis and mobility data in power network simulations, providing insights for future EV infrastructure planning.

Pan, Melrose [ORNL] (ORCID:000000031627448X)↗

Simulations of table-top watt-class 1 THz radiation sources with two-section periodic structure

Two types of terahertz sources with two-section periodical waveguide structure are studied by simulations. The operation frequency of the rear section (section-II) is the fourth harmonic of that of the front section (section-I), and section-II can operate both in the forward wave region and backward wave region. The critical factor that may affect the proper functioning of this kind of sources—overbunching—is discussed, and the corresponding solutions are proposed. These sources, with millimeter in length, can generate 1 THz wave radiation with power over 1 W, so, they are promising table-top and relatively high power terahertz sources.

07 ISOTOPE AND RADIATION SOURCES↗

An evaluation of the carbon sequestration potential of the Cambro-Ordovician Strata of the Illinois and Michigan basins

The studies summarized herein were conducted during 2009–2014 to investigate the utility of the Knox Group and St. Peter Sandstone deeply buried geologic strata for underground storage of carbon dioxide (CO 2 ), a practice called CO 2 sequestration (CCS). In the subsurface of the midwestern United States, the Knox and associated strata extend continuously over an area approaching 500,000 sq. km, about three times as large as the State of Illinois. Although parts of this region are underlain by the deeper Mt. Simon Sandstone, which has been proven by other Department of Energy-funded research as a resource for CCS, the Knox strata may be an additional CCS resource for some parts of the Midwest and may be the sole geologic storage (GS) resource for other parts. One group of studies assembles, analyzes, and presents regional-scale and point-scale geologic information that bears on the suitability of the geologic formations of the Knox for a CCS project. New geologic and geo-engineering information was developed through a small-scale test of CO 2 injection into a part of the Knox, conducted in western Kentucky. These studies and tests establish the expectation that, at least in some locations, geologic formations within the Knox will (a) accept a commercial-scale flow rate of CO 2 injected through a drilled well; (b) hold a commercial-scale mass of CO 2 (at least 30 million tons) that is injected over decades; and (c) seal the injected CO 2 within the injection formations for hundreds to thousands of years. In CCS literature, these three key CCS-related attributes are called injectivity, capacity, and containment. The regional-scale studies show that reservoir and seal properties adequate for commercial-scale CCS in a Knox reservoir are likely to extend generally throughout the Illinois and Michigan Basins. Information distinguishing less prospective subregions from more prospective fairways is included in this report. Another group of studies report the results of reservoir flow simulations that estimate the progress and outcomes of hypothetical CCS projects carried out within the Knox (particularly within the Potosi Dolomite subunit, which, in places, is highly permeable) and within the overlying St. Peter Sandstone. In these studies, the regional-scale information and a limited amount of detailed data from specific boreholes is used as the basis for modeling the CO 2 injection process (dynamic modeling). The simulation studies were conducted progressively, with each successive study designed to refine the conclusions of the preceding one or to answer additional questions. The simulation studies conclude that at Decatur, Illinois or a geologically similar site, the Potosi Dolomite reservoir may provide adequate injectivity and capacity for commercial-scale injection through a single injection well. This conclusion depends on inferences from seismic-data attributes that certain highly permeable horizons observed in the wells represent laterally persistent, porous vuggy zones that are vertically more common than initially evident from wellbore data. Lateral persistence of vuggy zones is supported by isotopic evidence that the conditions that caused vug development (near-surface processes) were of regional rather than local scale. Other studies address aspects of executing and managing a CCS project that targets a Knox reservoir. These studies cover well drilling, public interactions, representation of datasets and conclusions using geographic information system (GIS) platforms, and risk management.

54 ENVIRONMENTAL SCIENCES↗

Tunable Thermal Transport in Polysilsesquioxane (PSQ) Hybrid Crystals

Crystalline polymers have attracted significant interest in recent years due to their enhanced mechanical and thermal properties. As one type of organic-inorganic hybrid polymer crystals, polysilsesquioxane can be synthesized by large-scale and inexpensive so-gel processes with two precursors. In this paper, both octylene-bridged and hexylene-bridged PSQ crystals are characterized with infrared spectroscopy and X-ray crystallography to reveal their super high crystallinity. To study the thermal transport in these unique polymer crystals, we use a suspended micro thermal device to examine their thermal properties from 20 K to 320 K and demonstrate their tunable thermal conductivity by varying the length of alkyl chains. We also conduct non-equilibrium molecular dynamics simulations to study the phonon behaviors across the hydrogen bond interface. The simulation results demonstrate good agreement with the experimental results regarding both the value and trend of the PSQ thermal conductivity. Furthermore, from the simulation, we find that the anharmonic phonon scattering and interfacial anharmnic coupling effects across the hydrogen bond interface may explain the experimentally observed thermal properties.

36 MATERIALS SCIENCE↗

Advanced Accelerators: Particle, Photon and Plasma Wave Interactions

The overall objective of this project was to study the acceleration of electrons to very high energies over very short distances based on trapping slowly moving electrons in the fast moving potential wells of large amplitude plasma waves, which have relativistic phase velocities. These relativistic plasma waves, or wakefields, are the basis of table-top accelerators that have been shown to accelerate electrons to the same high energies as kilometer-length linear particle colliders operating using traditional decades-old acceleration techniques. The accelerating electrostatic fields of the relativistic plasma wave accelerators can be as large as GigaVolts/meter, and our goal was to study techniques for remotely measuring these large fields by injecting low energy probe electron beams across the plasma wave and measuring the beam’s deflection. Our method of study was via computer simulations, and these results suggested that the deflection of the probe electron beam was directly proportional to the amplitude of the plasma wave. This is the basis of a proposed diagnostic technique, and numerous studies were performed to determine the effects of changing the electron beam, plasma wave and laser beam parameters. Further simulation studies included copropagating laser beams with the relativistic plasma waves. New interesting results came out of these studies including the prediction that very small scale electron beam bunching occurs, and an anomalous line focusing of the electron beam occurs under certain conditions. These studies were summarized in the dissertation of a graduate student who obtained the Ph.D. in physics. This past research program has motivated ideas for further research to corroborate these results using particle-in-cell simulation tools which will help design a test-of-concept experiment in our laboratory and a scaled up version for testing at a major wakefield accelerator facility.

43 PARTICLE ACCELERATORS↗

SU-E-J-187: Individually Optimized Contrast-Enhancement 4D-CT for Pancreatic Adenocarcinoma in Radiotherapy Simulation

Purpose: To study the feasibility of individually optimized contrastenhancement (CE) 4D-CT for pancreatic adenocarcinoma (PDA) in radiotherapy simulation. To evaluate the image quality and contrast enhancement of tumor in the CE 4D-CT, compared to the clinical standard of CE 3D-CT and 4D-CT. Methods: In this IRB-approved study, each of the 7 PDA patients enrolled underwent 3 CT scans: a free-breathing 3D-CT with contrast (CE 3D-CT) followed by a 4D-CT without contrast (4D-CT) in the first study session, and a 4D-CT with individually synchronized contrast injection (CE 4D-CT) in the second study session. In CE 4D-CT, the time of full contrast injection was determined based on the time of peak enhancement for the test injection, injection rate, table speed, and longitudinal location and span of the pancreatic region. Physicians contoured both the tumor (T) and the normal pancreatic parenchyma (P) on the three CTs (end-of-exhalation for 4D-CT). The contrast between the tumor and normal pancreatic tissue was computed as the difference of the mean enhancement level of three 1 cm3 regions of interests in T and P, respectively. Wilcoxon rank sum test was used to statistically compare the scores and contrasts. Results: In qualitative evaluations, both CE 3D-CT and CE 4D-CT scored significantly better than 4D-CT (4.0 and 3.6 vs. 2.6). There was no significant difference between CE 3D-CT and CE 4D-CT. In quantitative evaluations, the contrasts between the tumor and the normal pancreatic parenchyma were 0.6±23.4, −2.1±8.0, and −19.6±28.8 HU, in CE 3D-CT, 4D-CT, and CE 4D-CT, respectively. Although not statistically significant, CE 4D-CT achieved better contrast enhancement between the tumor and the normal pancreatic parenchyma than both CE 3D-CT and 4DCT. Conclusion: CE 4D-CT achieved equivalent image quality and better contrast enhancement between tumor and normal pancreatic parenchyma than the clinical standard of CE 3D-CT and 4D-CT. This study was supported in part by Philips Healthcare.

60 APPLIED LIFE SCIENCES↗

Mesoscopic Modeling and Rapid Simulation of Incremental Changes in Epidemic Scenarios on GPUs

In simulation-based studies and analyses of epidemics, a major challenge lies in resolving the conflict between fidelity of models and the speed of their simulation. Another related challenge arises in dealing with the large number of what–if scenarios that need to be explored. Here, we describe new computational methods that together provide an approach to dealing with both challenges. A mesoscopic modeling approach is described that strikes a middle ground between macroscopic models based on coupled differential equations and microscopic models built on fine-grained behaviors at the individual entity level. The mesoscopic approach offers the ability to incorporate complex compositions of multiple layers of dynamics even while retaining the potential for aggregate behaviors at varying levels. It also is an excellent match to the accelerator-based architectures of modern computing platforms in which graphical processing units (GPUs) can be exploited for fast simulation via the parallel execution mode of single instruction multiple thread (SIMT). The challenge of simulating a large number of scenarios is addressed via a method of sharing model state and computation across a tree of what–if scenarios that are localized, incremental changes to a large base simulation. A combination of the mesoscopic modeling approach and the incremental what–if scenario tree evaluation has been implemented in the software on modern GPUs. Synthetic simulation scenarios are presented to demonstrate the computational characteristics of our approach. Results from the experiments with large population data, including USA, UK, and India, illustrate the modeling methodology and computational performance on thousands of synthetically generated what–if scenarios. Execution of our implementation scaled to 8192 GPUs of supercomputing platforms demonstrates the ability to rapidly evaluate what–if scenarios several orders of magnitude faster than the conventional methods.

97 MATHEMATICS AND COMPUTING↗

Hydrodynamic Interactions in Topologically Linked Ring Polymers.

Despite decades of interdisciplinary research on topologically linked ring polymers, their dynamics remain largely unstudied. These systems represent a major scientific challenge as they are often subject to both topological and hydrodynamic interactions (HI), which render dynamical solutions either mathematically intractable or computationally prohibitive. Here we circumvent these limitations by preaveraging the HI of linked rings. We show that the symmetry of ring polymers leads to a hydrodynamic decoupling of ring dynamics. This decoupling is valid even for nonideal polymers and nonequilibrium conditions. Physically, our findings suggest that the effects of topology and HI are nearly independent and do not act cooperatively to influence polymer dynamics. We use this result to develop highly efficient Brownian dynamics algorithms that offer enormous performance improvements over conventional methods and apply these algorithms to simulate catenated ring polymers at equilibrium, confirming the independence of topological effects and HI. The methods developed here can be used to study and simulate large systems of linked rings with HI, including kinetoplast DNA, Olympic gels, and poly[n]catenanes.

Rauscher, Phillip M.↗

Impacts of Voltage-Based Grid-Support Functions on Energy Production of PV Customers: Preprint

This paper presents the impact of grid-support utility-interactive inverter functions, such as volt/volt-ampere reactive and volt/watt controls, on quasi-steady-state feeder voltages and on photovoltaic (PV) customer energy production on a real distribution feeder in Oahu, Hawai'i. These autonomous inverter controls provide an effective means to modulate active and reactive power based on local voltage measurements and therefore serve as good candidates for non-wire alternatives to increase PV hosting capacity. However, because the activation of these functions can result in PV energy curtailment, this study addresses the concerns about the impact of these advanced inverter controls on curtailment through detailed quasi-static time series (QSTS) simulations. This study proposes four metrics-maximum and average grid-support function curtailments, average increased generation, and average net generation change-to assess the impact of a given control on PV systems located on customer sites. For representative scenarios modeled in detail, it was found that curtailment of PV production is negligible for customers where peak voltage is within ANSI C84.1 ranges. A reliable relationship between curtailment and peak customer voltage is demonstrated, allowing peak voltage to be used as an indicator of curtailment without the need to measure curtailment directly.

14 SOLAR ENERGY↗

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