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At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Development and Demonstration of a Reduced-Order PWR Power Dispatch Simulator

This report describes the development, modeling, and results of a reduced-order thermal power dispatch pressurized water reactor (RO-TPD-PWR) power plant simulator that incorporates coupled electrical and thermal power dispatch to an industrial process. The simulator is built on models that have been developed in previous work, including a Rancor Microworld model previously developed by INL and the University of Idaho [Ref] and reactor core and secondary system models that have been published previously [Ref]. The simulator also includes a scalable model of a high temperature electrolysis (HTE) system that has been developed at INL. A particular benefit of the Rancor Microworld model is that it is compatible with a human-system interface (HMI) that has already been developed by the Human System Simulation Laboratory (HSSL) at INL that can emulate the control room of a PWR for realistic human-in-the-loop studies with mock nuclear power plant operating procedures. The results of these human-in-the-loop tests will be compared with similar tests using a commercial full-scope generic PWR (GPWR) simulator that has been modified to include thermal power dispatch, referred to as the TPD-GPWR [ , ]. The simplicity of the RO-TPD-PWR helps to better understand and verify the results of the TPD-GPWR, which employs >1,000 variables and has much greater complexity. A second key purpose of the RO-TPD-PWR simulator is that its relative simplicity allows it scale between lab-size equipment (~100 kW) and full-scale nuclear power plants (~1 GW) by adjusting only a few parameters in the models, such as fluid masses and heat exchanger areas. The RO-TPD-PWR simulator will be used to guide the controls of lab tests, so that equipment in those tests, such as the Thermal Energy Distribution System (TEDS) and pilot-scale high temperature electrolysis (HTE) units at scales of 50-250 kW, may operate in a manner that is relevant to full-scale PWR operations.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

SPC-2918 Rev 0 MARVEL Test Loop Flowmeters

This specification contains the requirements for the design, manufacture, testing, and delivery of magnetic flowmeters to be installed on the MARVEL Primary Coolant Apparatus Test (PCAT) system. The PCAT system is a heated test loop which will be used to simulate the coolant system of a proposed sodium or NaK cooled microreactor. The system has four identical cooling loops. Installation of flowmeters on all four loops is anticipated at this time, however, the number of flowmeters may be reduced by the Project. Note that the number of flowmeters described herein is not a commitment to a particular number of procured units. The number of flowmeter units procured shall be identified on the purchase order. The MARVEL reactor is still under design, so the PCAT flowmeter design may not be directly transferrable to the reactor. It is intended that the design and development effort for the PCAT flowmeters be leveraged to the extent practical for the reactor flowmeter design.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2024

Wire arc additive manufactured A36 steel performance for marine renewable energy systems

Additive manufacturing has established itself to be advantageous beyond small-scale prototyping, now supporting full-scale production of components for a variety of applications. Despite its integration across industries, marine renewable energy technology is one largely untapped application with potential to bolster clean energy production on the global scale. Wave energy converters (WEC) are one specific facet within this realm that could benefit from AM. As such, wire arc additive manufacturing (WAAM) has been identified as a practical method to produce larger scale marine energy components by leveraging cost-effective and readily available A36 steel feedstock material. The flexibility associated with WAAM can benefit production of WEC by producing more complex structural geometries that are challenging to produce traditionally. Additionally, for large components where fine details are less critical, the high deposition rate of WAAM in comparison to traditional wrought techniques could reduce build times by an order of magnitude. In this context of building and supporting WEC, which experience harsh marine environments, an understanding of performance under large loads and corrosive environments must be understood. Hence, WAAM and wrought A36 steel tensile samples were manufactured, and mechanical properties compared under both dry and corroded conditions. Here, the unique microstructure created via the WAAM process was found to directly correlate to the increased ultimate tensile and yield strength compared to the wrought condition. Static corrosion testing in a simulated saltwater environment in parallel with electrochemical testing highlighted an outperformance of corroded WAAM A36 steel than wrought, despite having a slighter higher corrosion rate. Ultimately, this study shows how marine energy systems may benefit from additive manufacturing components and provides a foundation for future applications of WAAM A36 steel.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Sizing Small-Scale Renewable Energy Systems for the Navajo Nation and Rural Communities

The Navajo Nation consists of about 55,000 residential homes spread across 27,000 square miles of trust land in the Southwest region of the United States. The Navajo Tribal Utility Authority (NTUA) reports that approximately 15,000 homes on the reservation do not have electricity due to the high costs of connecting rural homes located miles from utility distribution lines. In order to get these rural homeowners access electricity, NTUA and other Native owned companies are examining small-scale renewable energy systems to provide power for necessary usage such as lighting and refrigeration. The goal of this study is to evaluate the current renewable deployment efforts and provide additional considerations for photovoltaic (PV) systems that will optimize performance and improve efficiency to reduce costs. There are three case studies presented in different locations on the Navajo Nation with varying solar resource and energy load requirements. For each location, an assessment is completed that includes environmental parameters of the site- specific landscape and a system performance analysis of an off-grid residential PV system. The technical process, repeated for each location, demonstrates how the variance and uniqueness of each household can impact the system requirements after optimizations are applied. Therefore, the household variabilities and difference in locations must be considered. The differing results of each case study suggests additional analysis is needed for designing small-scale PV systems that takes a home-land-family specific approach to allow for better efficiency and more flexibility for future solar innovations to be considered for overall cost reductions.

14 SOLAR ENERGY↗
DOE OSTI2023

Piezoelectric Energy Harvesting Gyroscopes: Comparative Modeling and Effectiveness

Given its versatility in drawing power from many sources in the natural world, piezoelectric energy harvesting (PEH) has become increasingly popular. However, its energy harvesting capacities could be enhanced further. Here, a mathematical model that accurately simulates the dynamic behavior and energy harvested can facilitate further improvements in the performance of piezoelectric devices. One of the goals of this study is to create a dependable reduced-order model of a multi-purpose gyroscope. This model will make it possible to compute the harvested voltage and electrical power in a semi-analytical manner. The harvested voltage is often modeled as an average value across the whole electrode surface in piezoelectric devices. We propose a model which provides practical insights toward optimizing the performance of the system by considering a spatially varying electric field across the electrode surface length. Our framework allows investigation of the limits of applicability of the modeling assumptions across a range of load resistances. The differential quadrature method (DQM) provides the basis for the suggested numerical solution. The model is also employed to examine energy harvesting under various resistance loads. The newly developed spatially varying model is evaluated for open- and closed-circuit conditions and is proved to be accurate for various values of load resistance that have not previously been considered. The results show that using a spatially varying model is more versatile when modeling the performance of the piezoelectric multifunctional energy harvester. The performance may be accurately captured by the model for load resistances ranging between 103 Ω and 108 Ω. At optimum load resistance and near 65 KHz, the maximum power output predicted by the spatially varying (SV) model is 1.3 mV, 1.5 mV for the open-circuit (OC) model, and 2.1 mV for the closed circuit (CE) model. At a high-load resistance, the SV and OC models all predict the maximum power output to be 1.9 mV while the CE model predicted the maximum voltage to be 3 mV.

42 ENGINEERING↗
DOE OSTI2021

Reducing Qubit Requirements while Maintaining Numerical Precision for the Variational Quantum Eigensolver: A Basis-Set-Free Approach

We present a basis-set-free approach to the variational quantum eigensolver using an adaptive representation of the spatial part of molecular wave functions.Our approach directly determines system-specific representations of qubit Hamiltonians while fully omitting globally defined basis sets. In this work, we use directly determined pair-natural orbitals on the level of second-order perturbation theory. This results in compact qubit Hamiltonians with high numerical accuracy. We demonstrate initial applications with compact Hamiltonians on up to 22 qubits where conventional representation would for the same systems require 40–100 or more qubits. Here, we further demonstrate reductions in the quantum circuits through the structure ofthe pair-natural orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Two-level systems in nucleated and non-nucleated epitaxial alpha-tantalum films

Building usefully coherent superconducting quantum processors depends on reducing losses in their constituent materials. Tantalum, like niobium, has proven utility as the primary superconducting layer within highly coherent qubits. However, unlike Nb, high temperatures are typically used to stabilize the desirable body-centered-cubic phase, α-Ta, during thin film deposition. It has long been known that a thin Nb layer permits the room-temperature nucleation of α-Ta, but here we observe the epitaxial process and present few-photon microwave loss measurements in Nb-nucleated Ta films. We compare resonators patterned from Ta films grown at high temperature (500 °C) and films nucleated at room temperature, in order to understand the impact of the crystalline order on quantum coherence. In both cases, films grew with Al 2 O 3 (001) ∥ Ta (110), indicating that the epitaxial orientation is independent of temperature and is preserved across the Nb/Ta interface. We use conventional low-power spectroscopy to measure two level system (TLS) loss as well as an electric-field bias technique to measure the effective dipole moments of TLS in the surfaces of resonators. In our measurements, Nb-nucleated Ta resonators had greater loss tangent (1.5 ± 0.1 × 10 -5 ) than non-nucleated (5 ± 1× 10 -6 ) in approximate proportion to defect densities as characterized by x-ray diffraction (0.27° vs 0.18° [110] reflection width) and electron microscopy (30 vs 70 nm domain size). Furthermore, the dependence of the loss tangent on domain size indicates that the development of more ordered Ta films is likely to lead to improvements in qubit coherence times. Moreover, low-temperature α-Ta epitaxy may enable the growth of microstate-free heterostructures, which would not withstand high temperature processing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Sulfidation of magnetite with incorporated uranium

Uranium (U) is a radionuclide of key environmental interest due its abundance by mass within radioactive waste and presence in contaminated land scenarios. Ubiquitously present iron (oxyhydr)oxide mineral phases, such as (nano)magnetite, have been identified as candidates for immobilisation of U via incorporation into the mineral structure. Studies of how biogeochemicalprocesses, such as sulfidation from the presence of sulfate-reducing bacteria, may affect iron (oxyhydr)oxides and impact radionuclide mobility are important in order to underpin geological disposal of radioactive waste and manage radioactively contaminated land. Here, this study utilised a highly controlled abiotic method for sulfidation of U(V) incorporated into nanomagnetite to determine the fate and speciation of U. Upon sulfidation, transient release of U into solution occurred (~8.6 % total U) for up to 3 days, despite the highly reducing conditions. As the system evolved, lepidocrocite was observed to form over a period of days to weeks. After 10 months, XAS and geochemical data showed all U was partitioned to the solid phase, as both nanoparticulate uraninite (U(IV)O2) and a percentage of retained U(V). Further EXAFS analysis showed incorporation of the residual U(V) fraction into an iron (oxyhydr)oxide mineral phase, likely nanomagnetite or lepidocrocite. Overall, these results provide new insights into the stability of U(V) incorporated iron (oxyhydr)oxides during sulfidation, confirming the longer term retention of U in the solid phase under complex, environmentally relevant conditions.

Townsend, Luke↗
DOE OSTI2023

Tuning perovskite nanocrystal superlattices for superradiance in the presence of disorder

The cooperative emission of interacting nanocrystals is an exciting topic fueled by recent reports of superfluorescence and superradiance in assemblies of perovskite nanocubes. Several studies estimated that coherent coupling is localized to a small fraction of nanocrystals (10 -7 –10 -3 ) within the assembly, raising questions about the origins of localization and ways to overcome it. In this work, we examine single-excitation superradiance by calculating radiative decays and the distribution of superradiant wave function in two-dimensional CsPbBr 3 nanocube superlattices. The calculations reveal that the energy disorder caused by size distribution and large interparticle separations reduces radiative coupling and leads to the excitation localization, with the energy disorder being the dominant factor. The single-excitation model clearly predicts that, in the pursuit of cooperative effects, having identical nanocubes in the superlattice is more important than achieving a perfect spatial order. The monolayers of large CsPbBr 3 nanocubes (L NC = 10–20 nm) are proposed as model systems for experimental tests of superradiance under conditions of non-negligible size dispersion, while small nanocubes (L NC = 5–10 nm) are preferred for realizing the Dicke state under ideal conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

First-order crosstalk mitigation in parallel quantum gates driven with multi-photon transitions

Here, we demonstrate an order of magnitude reduction in the sensitivity to optical crosstalk for neighboring trapped-ion qubits during simultaneous single-qubit gates driven with individual addressing beams. Gates are implemented via two-photon Raman transitions, where crosstalk is mitigated by offsetting the drive frequencies for each qubit to avoid first-order crosstalk effects from inter-beam two-photon resonance. The technique is simple to implement, and we find that phase-dependent crosstalk due to optical interference is reduced on the most impacted neighbor from a maximal fractional rotation error of 0.185(4) without crosstalk mitigation to ≤0.006 with the mitigation strategy. Furthermore, we characterize first-order crosstalk in the two-qubit gate and avoid the resulting rotation errors for the arbitrary-axis Mølmer–Sørensen gate via a phase-agnostic composite gate. Finally, we demonstrate holistic system performance by constructing a composite CNOT gate using the improved single-qubit gates and phase-agnostic two-qubit gate. This work is done on the Quantum Scientific Computing Open User Testbed; however, our methods are widely applicable for individual addressing Raman gates and impose no significant overhead, enabling immediate improvement for quantum processors that incorporate this technique.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Aggregation in bottom-up vulnerability assessments and equity implications: The case of Jordanian households’ water supply

Bottom-up methods for water resources modeling rely on acceptability thresholds to find, through a response surface, which deeply uncertain futures lead to system failure. They commonly treat water users as aggregate actors, which may preclude analysis of the equity impacts of interventions. This paper explores how aggregation choices for large groups of water users lead to different policy recommendations in response surface assessments. Herein, two aggregation methods with varying parameters are considered: percentile satisfaction targets and generalized mean. A 2-dimensional stress-test assessment across groundwater availability and population is applied to household water supply in Jordan. The study compares six different policies covering supply enhancement and rebalancing, using a country-wide multi-agent model that characterizes households across socioeconomic strata. For different aggregation levels, policies are ordered by their associated robustness index. Results show that aggregation choices may modify response surfaces as much as policy changes and strongly determine policy preference. Modifying allocation rules can substantially reduce the disparity in household vulnerability. Preferences defined by aggregation intervals provide a finer understanding of trade-offs among water users and may improve deliberation over equity under deep uncertainty.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Electric Grid Supply Chain Review: Large Power Transformers and High Voltage Direct Current Systems

The report “America’s Strategy to Secure the Supply Chain for a Robust Clean Energy Transition” lays out the challenges and opportunities faced by the United States in the energy supply chain as well as the federal government plans to address these challenges and opportunities. It is accompanied by several issue-specific deep dive assessments, including this one, in response to Executive Order 14017 “America’s Supply Chains,” which directs the Secretary of Energy to submit a report on supply chains for the energy sector industrial base. The Executive Order is helping the federal government to build more secure and diverse U.S. supply chains, including energy supply chains. The need to modernize and increase the capacity of the U.S. power grid is increasing due to growing population, aging infrastructure, grid resilience requirements, operational flexibility needs, and a growing portfolio of renewable energy. As part of the Paris Climate Agreement the United States has committed to reducing its net greenhouse gas emissions by 50 to 52 percent below 2005 levels in 2030 and has set a goal of 100 percent carbon pollution free electricity by 2035 (The United States of America Nationally Determined Contribution, 2021). Meeting these targets will require a significant expansion of the power system to integrate a large amount of new renewable resources (United States Department of State & United States Executive Office of the President, 2021). However, many critical components supporting the power grid have limited to no domestic manufacturing capacity and face complex challenges in supporting a rapid expansion of the grid to meet multiple objectives, including decarbonization goals. This report focuses on two key grid components: large power transformers (LPTs) and high-voltage direct current (HVDC) transmission.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Completion of initial reduced-order model for flammable refrigerant dispersal in residential spaces

Environmental regulations aimed at reducing global warming impacts of HVAC&R refrigerants have resulted in the phase-out of chlorofluorocarbons (CFCs) in 2010 and hydrochlorofluorocarbons (HCFCs) by 2030 in developed countries with additional restrictions on the use of hydrofluorocarbons (HFCs) set to take effect in 2036. Many of the remaining alternative refrigerants that have lower global warming potential (GWP) and that are suitable for use in HVAC&R systems (e.g., propane, difluoromethane) are flammable to some degree. Flammable refrigerants introduce new challenges and hazards to property and personal safety related to potential deflagration during system maintenance or due to leakage of the refrigerant accumulating in the conditioned space. Standards have been developed to set maximum charge limits for flammable refrigerants in HVAC&R systems; however, existing safety standards and codes still restrict their use. The bodies that maintain and update these codes need publicly available, science-based information to enable credible guidelines for setting safe charge limits for different flammable refrigerants in different HVAC&R applications. In 2016, the Alliance for Responsible Atmospheric Policy, the Air-Conditioning Heating and Refrigeration Institute (AHRI), ASHRAE, the U.S. Department of Energy (DOE), and the State of California began efforts to develop such information. As part of this effort, Oak Ridge National Laboratory (ORNL) began the current, ongoing project to examine imposed charge limits for flammable refrigerants and identify reasonable adjustments to these limits when found appropriate. Past tasks under this project have included development of experimentally vetted, computational fluid dynamics (CFD) simulation approaches to study the results of leakage of flammable refrigerants from various HVAC&R systems into different types of commercial and residential spaces. In this report, we discuss recent efforts to develop a predictive model of the flammable volume fraction and accumulated refrigerant mass in a single-room residential space resulting from the leak of a flammable refrigerant from a small room air conditioning (RAC) unit. The eventual goal is development of a model suitable for public release which could simulate a range of scenarios. In discussions with the AHRTI Flammable Refrigerant Subcommittee (FRS) at the beginning of this effort, a total of 9 input parameters were chosen for consideration including room area, room/door opening area, ventilation fan flow rate, unit/leak height, leak area, leak rate, total refrigerant charge, refrigerant molecular weight, and state of the unit fan.

42 ENGINEERING↗
DOE OSTI2024

Subsidence Measurements at the Teller 27 Field Site, Seward Peninsula, Alaska, 2021

In September 2021, differential GPS (dGPS) points were collected in areas of visual subsidence in the Teller watershed near mile marker 27 of the Bob Blodgett Nome-Teller Memorial Highway on the Seward Peninsula of Alaska. This study aimed to understand how structural permafrost loss is affecting meter-scale ground elevation. As ice thaws, heaving and slumping of the landscape creates new microtopographical features on the landscape that may alter surface hydrology and soil moisture and thus plant community composition and biogeochemical cycling. The Teller 27 field site is underlain with discontinuous permafrost, so the landscape features a variety of permafrost features. We collected ground elevations from eight subsidence areas in two forms: 1) Transects were sampled laterally through areas of ground subsidence to capture the high edges and low spots where the earth slumped. 2) The circumference of the subsidence area was sampled in order to measure the ground area affected by subsidence. These data were collected with an Emlid Reach RS2 dGPS and a base station. This dataset includes one *.csv of dGPS locations of the eight subsidence locations and one *.kml of measurement locations.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic) was a 15-year research effort (2012-2027) to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy’s Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy’s Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Gaussian approximation potential for amorphous Si : H

Hydrogenation of amorphous silicon (a–Si : H) is critical for reducing defect densities, passivating midgap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modeling the atomic-scale structure of this material is critical to understanding these processes, which in turn is needed to describe c–Si/a–Si : H heterojunctions that are at the heart of modern solar cells with world-record efficiency. Density functional theory (DFT) studies achieve the required high accuracy but are limited to moderate system sizes of 100 atoms or so by their high computational cost. Simulations of amorphous materials have been hindered by this high cost because large structural models are required to capture the medium-range order that is characteristic of such materials. Empirical potential models are much faster, but their accuracy is not sufficient to correctly describe the frustrated local structure. Data-driven, machine-learned interatomic potentials have broken this impasse and have been highly successful in describing a variety of amorphous materials in their elemental phase. Here, we extend the Gaussian approximation potential (GAP) for silicon by incorporating the interaction with hydrogen, thereby significantly improving the degree of realism with which amorphous silicon can be modeled. We show that our Si : H GAP enables the simulation of hydrogenated silicon with an accuracy very close to DFT but with computational expense and run times reduced by several orders of magnitude for large structures. Here, we demonstrate the capabilities of the Si : H GAP by creating models of hydrogenated liquid and amorphous silicon and showing that their energies, forces, and stresses are in excellent agreement with DFT results, and their structure as captured by bond and angle distributions are in agreement with both DFT and experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2020

How eigenmode self-interaction affects zonal flows and convergence of tokamak core turbulence with toroidal system size

Self-interaction is the process by which a microinstability eigenmode that is extended along the direction parallel to the magnetic field interacts non-linearly with itself. This effect is particularly significant in gyrokinetic simulations accounting for kinetic passing electron dynamics and is known to generate stationary $E\times B$ zonal flow shear layers at radial locations near low-order mode rational surfaces (Weikl et al. Phys. Plasmas, vol. 25, 2018, 072305). Here, we find that self-interaction, in fact, plays a very significant role in also generating fluctuating zonal flows, which is critical to regulating turbulent transport throughout the radial extent. Unlike the usual picture of zonal flow drive in which microinstability eigenmodes coherently amplify the flow via modulational instabilities, the self-interaction drive of zonal flows from these eigenmodes are uncorrelated with each other. It is shown that the associated shearing rate of the fluctuating zonal flows therefore reduces as more toroidal modes are resolved in the simulation. In simulations accounting for the full toroidal domain, such an increase in the density of toroidal modes corresponds to an increase in the toroidal system size, leading to a finite system size effect that is distinct from the well-known profile shearing effect.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Systemic effects of rising atmospheric vapor pressure deficit on plant physiology and productivity

Abstract Earth is currently undergoing a global increase in atmospheric vapor pressure deficit (VPD), a trend which is expected to continue as climate warms. This phenomenon has been associated with productivity decreases in ecosystems and yield penalties in crops, with these losses attributed to photosynthetic limitations arising from decreased stomatal conductance. Such VPD increases, however, have occurred over decades, which raises the possibility that stomatal acclimation to VPD plays an important role in determining plant productivity under high VPD. Furthermore, evidence points to more far‐ranging and complex effects of elevated VPD on plant physiology, extending to the anatomical, biochemical, and developmental levels, which could vary substantially across species. Because these complex effects are typically not considered in modeling frameworks, we conducted a quantitative literature review documenting temperature‐independent VPD effects on 112 species and 59 traits and physiological variables, in order to develop an integrated and mechanistic physiological framework. We found that VPD increase reduced yield and primary productivity, an effect that was partially mediated by stomatal acclimation, and also linked with changes in leaf anatomy, nutrient, and hormonal status. The productivity decrease was also associated with negative effects on reproductive development, and changes in architecture and growth rates that could decrease the evaporative surface or minimize embolism risk. Cross‐species quantitative relationships were found between levels of VPD increase and trait responses, and we found differences across plant groups, indicating that future VPD impacts will depend on community assembly and crop functional diversity. Our analysis confirms predictions arising from the hydraulic corollary to Darcy's law, outlines a systemic physiological framework of plant responses to rising VPD, and provides recommendations for future research to better understand and mitigate VPD‐mediated climate change effects on ecosystems and agro‐systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A Formulation of the Many-Body Expansion (MBE) for Periodic Systems: Application to Several Ice Phases

A new formulation of the many-body expansion (MBE) for periodic systems, based on their inherent translational symmetry, is introduced and applied to 7 ice polymorphs. This new formulation is built via a hierarchical procedure connecting gas phase unit cells over finite supercells to infinite solids. For finite supercells, it is demonstrated that this method successfully recovers the energetics while reducing the scaling of the calculation of the many-body terms by a factor of ~N, where N is the system size. Furthermore, the proposed framework delineates a straightforward way to obtain properties of macroscopic systems in the limit of an infinite cell. For periodic systems, the success of this approach is demonstrated by showing that the lattice energies computed (up to the 4-th order in the MBE) reproduce the lattice energies obtained using periodic boundary conditions with an Ewald summation for 7 polymorphs of ice (Ih, II, VIII, IX, XIII, XIV, XV). This development makes it possible to quantify, for the first time, the many-body contributions to the lattice energy of various ice polymorphs. The many-body (three-body and higher) interactions were found to vary significantly among the 7 ice phases, amounting between 7-24% of the total lattice energies. So, this development opens the door for obtaining insights into solid-state properties, while leveraging the computational benefits of the MBE.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗