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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Intraday Outdoor Efficiency Changes in Metal-Halide Perovskite Photovoltaic Modules

Here, we present outdoor observations of metal-halide perovskite modules deployed in the Photovoltaic Accelerator for Commercializing Technologies center, which houses one of the world's broadest efforts to test metal-halide perovskite photovoltaic modules outdoors. As of January 2025, outdoor testing has encompassed over 150 modules from 14 different partners. Our findings illustrate how daily changes in efficiency, driven by exposure to light, affect field performance in real-world conditions. These effects cannot be explained by existing outdoor performance models and frustrate the notion of a traditional temperature coefficient.

14 SOLAR ENERGY↗
DOE OSTI2021

A Simple Lagrangian Parcel Model for the Initiation of Summer-time Mesoscale Convective Systems over the Central United States

Mesoscale convective systems (MCSs) account for more than 50% of summertime precipitation over the central United States and have a significant impact on local weather and hydrologic cycle. It is hypothesized that the inadequate treatment of MCSs is responsible for the long-standing warm and dry bias over the central United States in coarse-resolution general circulation model (GCM) simulations. In particular, a better understanding of MCS initiation is still lacking. Here a single-column Lagrangian parcel model is first developed to simulate the basic features of a rising parcel. This simple model demonstrates the collective effects of boundary layer moistening and dynamical lifting in triggering convective initiation and reproduces successfully its early afternoon peak with surface equivalent potential temperature as a controlling factor. It also predicts that convection is harder to trigger in the future climate under global warming, consistent with the results from convection-permitting regional climate simulations. Then, a multicolumn model that includes an array of single-column models aligned in the east–west direction and incorporates idealized cold pool interaction mechanisms is developed. The multicolumn model captures readily the cold pool–induced upscale growth feature in MCS genesis from initially scattered convection that is organized into a mesoscale cluster in a few hours. It also highlights the crucial role of lifting effects due to cold pool collision and spreading, subsidence effect, and gust front propagation speed in controlling the final size of mesoscale clusters and cold pool regions. This simple model should be useful for understanding fundamental mechanisms of MCS initiation and providing guidance for improving MCS simulations in GCMs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

RELAP5-3D Modeling of High Temperature Test Facility (HTTF) Test PG-26

The High Temperature Test Facility (HTTF) at Oregon State University (OSU) is a scaled integral effects experiment designed to investigate transient behavior in high-temperature gas-cooled nuclear reactors with prismatic fuel and reflector blocks. Several tests have been completed, and more are still planned to at the HTTF, including depressurized conduction cooldown (DCC) and pressurized conduction cooldown (PCC) transients. This report analyses test PG-26, a progression of the Double Ended Inlet-Outlet Crossover Duct Break transient that is referred to as a DCC. PG-26 has been performed at the HTTF between May 30 and June 30, 2019. Core initial conditions (i.e., before the DCC started) have been met using low power (<100 kW) and two of ten available electric heaters. The DCC transient was initiated during the 50 th hour of the test. The break valves were opened, and hot helium from the core and cold helium from the reactor cavity simulation tank (RCST) started mixing. The gases flowed in a countercurrent fashion, where the top half of the hot duct contained hot helium that flowed in one direction and cold helium that flowed in the other direction in the bottom half of the duct. After the pressure and density reached equilibrium, the event entered a diffusion mode. The onset of a reverse natural circulation was not observed during the DCC period of the test. Version 4.4.2ie of the RELAP5-3D computer code has been used to model the HTTF PG-26 test, and results have been compared to available high-quality measured data. The model used in this study is the quality-controlled HTTF RELAP5-3D model (HTTF base 2018-04-19 QA), originally developed by P. Bayless. The report includes RELAP5-3D results of the “base calculations” as well as some sensitivities to important uncertain model inputs, such as primary helium mass flow rate, core ceramic thermal properties, as well as heat evacuation and loop friction models. Using the base RELAP5-3D model predicts a countercurrent helium flow in the hot duct observed at the beginning of the DCC, but instead of going into a molecular diffusion mode, the model predicts the onset of natural convection. Increasing friction in the core and hot duct prevents the natural convection from happening in some of the simulations. Although some temperatures are well predicted (and even overpredicted), the general tendency is to underpredict the ceramic and helium temperatures and heat removal rates during the DCC, resulting in many of the assessment findings being in minimal or insufficient agreement with the data. It is worth noting that the described discrepancies between measured data and RELAP5-3D predictions are not RELAP5-3D code limitations. More so, they reflect limitations in boundary condition and thermal property knowledge. While the RELAP5-3D calculations of the test provide some insights into what happens during the transient, and point to missing or potentially uncertain data to which the experimenters can direct their attention, the principal conclusion is that the PG-26 test data are insufficient for a system code assessment.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Can Biomass Burning Aerosol Induced Surface Cooling Be Amplified Through Sea Surface Temperature‐Cloud Feedback Over the Southeast Atlantic?

Biomass burning (BB) aerosols exert a strong surface cooling effect over the southeast Atlantic (SEA) via aerosol-radiation and aerosol-cloud interactions. The reduction of the sea surface temperature (SST) can trigger the SST-low cloud feedback. Whether this feedback can amplify the surface cooling effect is examined. The modeling results from the Community Earth System Model version 2 (CESM2) demonstrate that counterintuitively the cloud radiative effect (CRE) caused by the BB aerosols is weaker if SST-low cloud feedback is considered compared to fixed-SST simulation (-2.99 W m -2 vs. -4.79 W m -2 ). This is caused by (a) stronger sea breeze due to larger sea-land temperature contrast causing less smoke transport over SEA and (b) less moisture supply from surface due to colder SST. Changes in SST also lead to counterclockwise rotation of ocean circulation anomalies. Consequently, the excess heat transport from the equator reverses the direction of SST-cloud feedback in this region.

0305↗
DOE OSTI2023

Local structure, bonding, and asymmetry of $\mathrm{((NH_2)_2CH)PbBr_3}$, $\mathrm{CsPbBr_3}$, and $\mathrm{(CH_3MH_3)PbBr_3}$

Here we report local structure measurements for CsPbBr 3 and ((NH 2 ) 2 CH)PbBr 3 (FAPbBr 3 ) and compare them with recent results for (CH 3 NH 3 )PbBr 3 (MAPbBr 3 ). The Pb-Br bonding is similar for all three systems; the effective spring constants, κ, are comparable (ranging from 1.20 to 1.95 eV/Å 2 ), but small in magnitude indicating very soft materials. However, there are also important differences between the three systems. Static disorder is very small for CsPbBr3 but increases somewhat with the size of the organic molecular ions MA + and FA + . At room temperature, dynamic disorder dominates in all compounds. The thermal disorder of the Pb-Br pair distribution function (PDF), i.e., the Debye-Waller factor σ 2 follows a correlated Debye or Einstein model up to 300 K in CsPbBr 3 (orthorhombic phase), but for FAPbBr 3 and MAPbBr 3 , there is a break in the σ 2 (T) curve at the orthorhombic-tetragonal transition (o-t) near 150 K, indicating a small change in the spring constant κ. κ increases for MAPbBr 3 but decreases in FAPbBr 3 at this transition. These changes are attributed to changes in the H-bonding between Br - and MA + or FA + at this transition, as a result of librations or rotations of these molecular cations. In addition, the Pb-Br PDF becomes asymmetric at a relatively low temperature for FAPbBr 3 and MAPbBr 3 , while this effect is significantly smaller for CsPbBr 3 . Finally, we address the question of a model to explain the asymmetric PDF. Two main models are discussed in the literature, an anharmonic pair potential and a split-pair distribution, possibly driven by the presence of a lone pair on the Pb ion. We show that the fourth cumulant C 4 can differentiate between these two models and other possible models. Experimentally C 4 is positive at 250 K and above, for all three systems and that is inconsistent with a split-peak model, for which C 4 is negative for splittings larger than 0.12 Å.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

The effect of lighting environment on task performance in buildings – A review

The effects of indoor environmental conditions on human health, satisfaction, and performance have been the focal point of research for decades. This paper reviews and summarizes the impact of lighting environment on task performance, specifically for the built environment audience. Existing studies included a variety of performance tests on cognitive performance and perception, visual acuity and reaction, memory, reasoning, and labor productivity. Illuminance, luminance ratio and correlated color temperature were found to affect performance in different ways, reflecting the impact of experimental techniques, conditions, performance evaluation methods used and data analysis methods. These were reviewed and categorized, with discussion on limitations related to sample size, modeling approach, carryover effects and other factors affecting individual differences in performance, with recommendations for future improvement. Although no universal conclusions can be made, in general, task performance seems to improve with higher illuminances, contrast ratios in the range of 7–11:1 (while always making sure that glare will not occur in the space) and higher correlated color temperature, while spectral tuning in the red or blue wavelengths has also shown positive effects. To obtain more generic evidence, future studies should be more consistent in terms of experimental procedures and overall light conditions, and also consider the effects of vertical illuminance, daylight provision/control, and outside views on task performance. Finally, studying performance with multi-factorial designs in a human-centered optimized manner (such as deploying variable lighting scenarios optimized for various tasks) can lead to deeper understanding of lighting effects on task performance, and ultimately to improved lighting design and operation in buildings overall.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Kinetic Modeling and Experimental Studies of Capacitively Coupled Macro- and Microplasmas at Microwave Frequencies

The effect of driving frequency in the range of 13.56 MHz to 73 MHz on electron energy distribution and electron heating modes in a 50 mTorr capacitively coupled argon plasma discharge is studied using 1D-3V particle-in-cell simulations. Calculated electron energy probability functions exhibit three distinct temperatures for low-, mid-, and high-energy electrons at all the studied driving frequencies. When compared to published experimental data, the calculated probability functions show a reasonable agreement for the energy range resolved in the measurements (about 2 eV to 10 eV). Discrepancies due to limitations in experimental energy resolution outside this range lead to differences between computational and experimental values of the electron number density determined from the distribution functions, and the predicted effective electron temperature is within 25 % of experimental values. The impedance of the discharge is interpreted in terms of a homogeneous equivalent circuit model and the driving frequency dependence of the inferred combined sheath thickness is found to obey a known, theoretically-derived, power law. The average power transferred from the field to the electrons (electron heating) is computed, and a region of negative heating near the sheath edge, particularly at higher driving frequencies, is identified. Analysis of the electron momentum equation shows that electron inertia, which on temporal averaging would be zero in a linear regime, is responsible for negative values of power deposition near the sheath edge at high driving frequencies due to the highly nonlinear behavior of the discharge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Enabling fast charging of lithium-ion batteries through secondary-/dual- pore network: Part II - numerical model

To increase the market share of electric vehicles, it is desirable to reduce the battery charge times, which are significantly limited by poor electrolyte transport. A high rate charging is achievable by using expensive and low energy density cells with thin electrodes. For higher energy density cells, new electrolytes with improved conductivity and diffusivity and/or electrodes with advanced architecture are required to boost the electrolyte transport, leading to a more uniform utilization of active materials. In our previous work, an analytical model was developed to investigate the effect of secondary pore network (SPN) on electrolyte transport and the configuration of SPN was optimized by enforcing equal characteristic diffusion times in through-plane and in-plane directions. Here, to evaluate the effect of SPN on the fast-charging capability of lithium-ion batteries, a 2D physics-based electrochemical model is developed with SPN in either one or both electrodes. Additionally, the effect of SPN on cell energy density and lithium plating is investigated for cells with different loadings and electrode porosities. Combining SPN with elevated charging temperatures, the model predicts that the volumetric discharge energy density of a 3 mA h/cm2 cell can reach 270 Wh/L after a 6C constant-current charging.

25 ENERGY STORAGE↗
DOE OSTI2021

Theoretical Analysis of a Single-Stage Gas-fired Ejector Heat Pump Water Heater

Ejector-driven systems have the ability to operate at high efficiencies, utilizing recycled thermal energy as a power source. For a typical ejector heat pump (EHP) system, the increase of the condenser temperature reduces the coefficient of performance (COP). In addition, if the condenser temperature is higher than the critical temperature, the ejector may not function. In this situation, the condenser temperature must be reduced, and an additional heater will be utilized to heat the production water from the condenser temperature to the desired temperature. In this study, a single-stage gas-fired EHP is investigated and thermodynamically modeled to optimize the system COP for the purpose of heating water by utilizing the thermal energy from the ambient air. The effects of the high-temperature evaporator (HTE) and low-temperature evaporator (LTE) on the ejector critical back pressure and the EHP system performance are examined for a HTE temperature range of 120–180 °C and LTE temperatures of 15.5, 17.5, and 19.5 °C. Our results show that an optimized COP for the EHP system exists and is dependent on HTE and LTE temperatures and the primary nozzle throat diameter. In addition, it is found that the peak EHP COP does not necessarily coincide with a large ejector COP. From this study, a maximum EHP COP of 1.31 is achieved at a HTE temperature of 170 °C and LTE temperature of 19.5 °C with a total heating capacity of 15.98 kW.

42 ENGINEERING↗
DOE OSTI2021

Response of U.S. West Coast Mountain Snowpack to Local Sea Surface Temperature Perturbations: Insights from Numerical Modeling and Machine Learning

Sea surface temperature (SST) significantly modulates the precipitation and temperature over land, with important consequences on land surface processes such as snowpack. Compared to the impact of remote SST, the effect of nearshore/local SST is less well understood. In this study, the impact of local SST on the mountain snowpack of the U.S. West Coast is investigated using two 6-km regional climate simulations driven by the same lateral boundary conditions but with time-varying versus time-invariant and warmer local SSTs during 2003–15. Results show that local SST warming leads to warmer winter with more precipitation over the mountains. Meanwhile, the removal of SST temporal variability results in reduced temperature variability but increased precipitation variability. As a result, winter snow accumulation decreases by ~200 mm per season in the Cascade Mountains in the north but increases by ~100 mm per season in the Sierra Nevada in the south. Such a dipole response results from the competing effects of precipitation and temperature change at different elevations and are amplified by the enhanced atmospheric river moisture transport. To further delineate the relative contributions of different meteorological factors to the snowpack response, two neural network models were developed to predict the snow behaviors at seasonal and monthly scales. These models reveal the dominant influence of the total amount and the average temperature of precipitation on the snowpack response. Furthermore, these findings highlight the sensitivity of mountain snowpack to local SST in the western United States and underscore the importance of local SST and atmospheric rives to accurate snowpack estimations for water management.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

KOMPASS-II: Compaction of Crushed salt for Safe Containment – Phase 2

Long-term stable sealing elements are a basic component in the safety concept for a possible repository for heat-emitting radioactive waste in rock salt. The sealing elements will be part of the closure concept for drifts and shafts. They will be made from a welldefinied crushed salt in employ a specific manufacturing process. The use of crushed salt as geotechnical barrier as required by the German Site Selection Act from 2017 /STA 17/ represents a paradigm change in the safety function of crushed salt, since this material was formerly only considered as stabilizing backfill for the host rock. The demonstration of the long-term stability and impermeability of crushed salt is crucial for its use as a geotechnical barrier. The KOMPASS-II project, is a follow-up of the KOMPASS-I project and continues the work with focus on improving the understanding of the thermal-hydraulic-mechanical (THM) coupled processes in crushed salt compaction with the objective to enhance the scientific competence for using crushed salt for the long-term isolation of high-level nuclear waste within rock salt repositories. The project strives for an adequate characterization of the compaction process and the essential influencing parameters, as well as a robust and reliable long-term prognosis using validated constitutive models. For this purpose, experimental studies on long-term compaction tests are combined with microstructural investigations and numerical modeling. The long-term compaction tests in this project focused on the effect of mean stress, deviatoric stress and temperature on the compaction behavior of crushed salt. A laboratory benchmark was performed identifying a variability in compaction behavior. Microstructural investigations were executed with the objective to characterize the influence of pre-compaction procedure, humidity content and grain size/grain size distribution on the overall compaction process of crushed salt with respect to the deformation mechanisms. The created database was used for benchmark calculations aiming for improvement and optimization of a large number of constitutive models available for crushed salt. The models were calibrated, and the improvement process was made visible applying the virtual demonstrator.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Impact of heating and cooling loads on battery energy storage system sizing in extreme cold climates

Efficient operation of battery energy storage systems requires that battery temperature remains within a specific range. Current techno-economic models neglect the parasitic loads heating and cooling operations have on these devices, assuming they operate at constant temperature. In this work, these effects are investigated considering the optimal sizing of battery energy storage systems when deployed in cold environments. Here, a peak shaving application is presented as a linear programming problem which is then formulated in the PYOMO optimization programming language. The building energy simulation software EnergyPlus is used to model the heating, ventilation, and air conditioning load of the battery energy storage system enclosure. Case studies are conducted for eight locations in the United States considering a nickel manganese cobalt oxide lithium ion battery type and whether the power conversion system is inside or outside the enclosure. The results show an increase of 42% to 300% in energy capacity size, 43% to 217% in power rating, and 43% to 296% increase in capital cost dependent on location. This analysis shows that the heating, ventilation, and air conditioning load can have a large impact on the optimal sizes and cost of a battery energy storage system and merit consideration in techno-economic studies.

25 ENERGY STORAGE↗
DOE OSTI2025

Uncertainty quantification and sensitivity analysis of a nuclear thermal propulsion reactor startup sequence

The research presented in this article describes progress in applying stochastic methods, uncertainty quantification, parametric studies, and variance-based sensitivity analysis (also known as Sobol sensitivity analysis) to a full-core model of a nuclear thermal propulsion (NTP) system simulated via the radiation transport code Griffin to simulate neutronics. Our goal is to develop a reduced-order (surrogate) model that can be rapidly sampled with perturbations to multiple input parameters. In this NTP system, reactivity and power feedback affect the rotation of control drums (CDs), which is itself controlled by a hybrid proportional-integral-derivative (PID) controller actuated by the power demand and reactivity feedback from the numerical model. This model uses reactor kinetic feedback (mean generation time [Λ] and effective delayed neutron fraction [ β eff ] from a transient Griffin simulation executed via Griffin’s improved quasi-static solver to provide the kinetic parameters) as inputs to functions that control the CD rotation angle. By investigating numerous stochastic approaches, we developed a dual-purpose surrogate model of the NTP system, using polynomial regression in the Multiphysics Object-Oriented Simulation Environment (MOOSE) Stochastic Tools Module (STM). The trained model can be rapidly sampled while simultaneously perturbing various input parameters, such as coefficients on the PID control or temperature (directly affecting the neutron cross section). The surrogate model delivers accurate (within 5%) results at speeds orders of magnitude faster (minutes, not days of computational time) than the base model. Once the surrogate model has been trained, distributions of the uncertain parameters can be changed at will to investigate the effects of perturbing multiple inputs as well as the effects of these inputs on the model output. For example, coefficients used in the PID control system may vary due to some type of physical interference, or uncertainty may exist in the temperature of the neutron cross sections in various regions of the reactor. A distribution can be placed on these parameters, and operational boundaries can be determined. The goal of this work is to support development of an advanced control system for operating CDs in a functioning NTP system. This work is a scoping study of the MOOSE STM.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2022

SAS4A/SASSYS-1 Validation with EBR-II Tests Performed During the SHRT Testing Program

The EBR-II sodium-cooled fast reactor supported a wide range of fast reactor research activities. The final fifteen years of operations at EBR-II were used for experiments and tests to demonstrate the importance of passive safety in liquid metal reactors and the capability of such systems to provide strong passive responses during off-normal conditions. The Shutdown Heat Removal Test program at EBR-II provided test data supporting the validation of computer codes for design, licensing, and operation of LMRs, among other objectives. The program included nearly sixty tests, most of which were protected and unprotected loss of flow and loss of heat sink tests run at various initial powers and flow rates. This report documents the results of modeling and simulation of tests from the Shutdown Heat Removal Test program to support validation of Argonne’s SAS4A/SASSYS-1 fast reactor safety analysis code. SHRT-17 was a protected loss of flow test where a loss of electrical power to all sodium coolant pumps was simulated to demonstrate the effectiveness of natural circulation cooling characteristics. SHRT-45R was an unprotected loss of flow test where the control rod scram function of the plant protection system was disabled to demonstrate the effectiveness of EBR-II’s passive reactivity feedbacks. BOP-301 and BOP-302R were unprotected loss of heat sink tests that demonstrated how reactivity feedback effects driven by changes to the core inlet temperature can shut down the fission process. This validation activity leverages modeling and simulation efforts that originated under an International Atomic Energy Agency Coordinated Research Project for benchmark analysis of the EBR-II Shutdown Heat Removal Tests. The SAS4A/SASSYS-1 models originally developed for the CRP have been modernized to utilize new code features and modeling practices. Differences between the predicted and measured test data were explored and the causes of these differences were identified as being due to modeling approximations, uncertainty in transient component behavior, and instrumentation uncertainties. Overall, it was concluded that for SHRT-17, SHRT-45R, BOP-301, and BOP-302R there was good agreement between the flow, power, and temperature predictions and the measured data.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

Vapor–liquid equilibrium of water with the MB-pol many-body potential

Among the many existing molecular models of water, the MB-pol many-body potential has emerged as a remarkably accurate model, capable of reproducing thermodynamic, structural, and dynamic properties across water's solid, liquid, and vapor phases. In this work, we assessed the performance of MB-pol with respect to an important set of properties related to vapor-liquid coexistence and interfacial behavior. Through direct coexistence classical molecular dynamics simulations at temperatures of 400 K < T < 600 K, we calculated properties such as equilibrium coexistence densities, vapor-liquid interfacial tension, vapor pressure, and enthalpy of vaporization and compared the MB-pol results to experimental data. We also compared rigid vs fully flexible variants of the MB-pol model and evaluated system size effects for the properties studied. We found that the MB-pol model predictions are in good agreement with experimental data, even for temperatures approaching the vapor-liquid critical point; this agreement was largely insensitive to system sizes or the rigid vs flexible treatment of the intramolecular degrees of freedom. Furthermore, these results attest to the chemical accuracy of MB-pol and its high degree of transferability, thus enabling MB-pol's application across a large swath of water's phase diagram.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

The effect of relative humidity and temperature on the response of stomatal conductance to vapor pressure deficit in tropical trees

Understanding how leaf gas exchange responds to changes in vapor pressure deficit (VPD) is key to predicting tropical forest resilience to climate change. Stomata regulate leaf water and CO2 diffusion, and respond to changes in temperature and relative humidity (RH), two drivers of VPD. At high temperatures, the cuticular pathway may also become significant and participate in the overall leaf conductance. Here, we measured gas exchange under light and dark conditions to investigate the stomatal and cuticular responses to temperature and RH on detached branches in five tropical tree species. Leaf conductance in the dark, when stomata are essentially closed, was not markedly impacted by temperature and RH, suggesting a minimal response of the cuticular pathway to these conditions. We compared six steady-state conductance models incorporating different effects of photosynthesis and evaporative demand on stomatal control. All models performed well (residual standard deviation, σ, < 0.025 mol m-2 s-1), but the best-fitting model (σ = 0.017 mol m-2 s-1) used a nonlinear relationship between photosynthesis and stomatal conductance and incorporated RH rather than vapor pressure difference. All models overestimated the steady-state conductance at high RH. Furthermore, leaf conductance immediately increased after a decrease in RH (wrong-way response), but not after an increase in leaf temperature. This suggests that the mechanisms underlying stomatal response to VPD need further investigation. The non-linear coupling between photosynthetic rate and stomatal conductance indicates a sharper physiological response than previously acknowledged.

Lamour, Julien↗
DOE OSTI2024

Development of a coarse-grained molecular dynamics model for poly(dimethyl- co -diphenyl)siloxane

Polydimethylsiloxane is an important polymeric material with a wide range of applications. However, environmental effects like low temperature can induce crystallization in this material with resulting changes in its structural and dynamic properties. The incorporation of phenyl-siloxane components, e.g., as in a poly(dimethyl-co-diphenyl)siloxane random copolymer, is known to suppress such crystallization. Molecular dynamics (MD) simulations can be a powerful tool to understand such effects in atomistic detail. Unfortunately, all-atomistic molecular dynamics (AAMD) is limited in both spatial dimensions and simulation times it can probe. Here, to overcome such constraints and to extend to more useful length- and time-scales, we systematically develop a coarse-grained molecular dynamics (CGMD) model for the poly(dimethyl-co-diphenyl)siloxane system with bonded and non-bonded interactions determined from all-atomistic simulations by the iterative Boltzmann inversion (IBI) method. Additionally, we propose a lever rule that can be useful to generate non-bonded potentials for such systems without reference to the all-atomistic ground truth. Our model captures the structural and dynamic properties of the copolymer material with quantitative accuracy and is useful to study long-time dynamics of highly-entangled systems, sequence-dependent properties, phase behaviour, etc.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Estimates of global recycling coefficients for LTX- β discharges

We report the first observation of global recycling coefficient R near 0.5 in the Lithium Tokamak eXperiment-β (LTX-β), significantly below the minimum R previously reported in other devices. In a series of experiments with varied Li wall conditioning, estimates of the recycling coefficient have been made using a Lyman-α array and DEGAS2 modeling. A progressive reduction in Lyman-α emission with increased lithium and an increase in edge electron temperature are observed. It is also observed that with increasing Li coating thickness, the effective particle confinement time τp* is reduced and approaches TRANSP calculated energy confinement time (τE), with τp* near τE,TRANSP for the lowest recycling coefficients. Edge temperatures approaching core plasma temperatures, first reported in LTX, can now be directly connected to estimates of the recycling coefficient and qualitatively agree with previous UEDGE simulations. The particle flux to the limiting surfaces appears to be significantly reduced in comparison with fluid scrape-off layer (SOL) models, indicating that a large fraction of the SOL ions are mirror trapped. SOL collisionality drops more than an order of magnitude below the banana regime boundary, indicating the importance of kinetic effects. Full-f 1x2v gyrokinetic simulations of SOL field lines with the GKEYLL code indicate that the fraction of ions trapped along field lines increases as collisionality drops, as a result of increased lithium evaporation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗