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At least 523 records · Page 29

Climate warming causes photobiont degradation and carbon starvation in a boreal climate sentinel lichen

The long-term potential for acclimation by lichens to changing climates is poorly known, despite their prominent roles in forested ecosystems. Although often considered “extremophiles,” lichens may not readily acclimate to novel climates well beyond historical norms. In a previous study, Evernia mesomorpha transplants in a whole-ecosystem climate change experiment showed drastic mass loss after 1 yr of warming and drying; however, the causes of this mass loss were not addressed. We examined the causes of this warming-induced mass loss by measuring physiological, functional, and reproductive attributes of lichen transplants. Severe loss of mass and physiological function occurred above +2°C of experimental warming. Loss of algal symbionts (“bleaching”) and turnover in algal community compositions increased with temperature and were the clearest impacts of experimental warming. Enhanced CO 2 had no significant physiological or symbiont composition effects. The functional loss of algal photobionts led to significant loss of mass and specific thallus mass (STM), which in turn reduced water-holding capacity (WHC). Although algal genotypes remained detectable in thalli exposed to higher stress, within-thallus photobiont communities shifted in composition toward greater diversity. The strong negative impacts of warming and/or lower humidity on Evernia mesomorpha were driven by a loss of photobiont activity. Analogous to the effects of climate change on corals, the balance of symbiont carbon metabolism in lichens is central to their resilience to changing conditions.

54 ENVIRONMENTAL SCIENCES↗

The anisotropic nature of singlet fission in single crystalline organic semiconductors

The escalating global energy predicament implores for a revolutionary resolution—one that converts sunlight into electricity—holding the key to supreme conversion efficiency. This comprehensive review embarks on the exploration of the principle of generating multiple excitons per absorbed photon, a captivating concept that possesses the potential to redefine the fundamental confines of conversion efficiency, albeit its application remains limited in photovoltaic devices. At the nucleus of this phenomenon are two principal processes: multiple exciton generation (MEG) within quantum-confined environments, and singlet fission (SF) inside molecular crystals. The process of SF, characterized by the cleavage of a single photogenerated singlet exciton into two triplet excitons, holds promise to potentially amplify photon-to-electron conversion efficiency twofold, thereby laying the groundwork to challenge the detailed balance limit of solar cell efficiency. Our discourse primarily dissects the complex nature of SF in crystalline organic semiconductors, laying special emphasis on the anisotropic behavior of SF and the diffusion of the subsequent triplet excitons in single-crystalline polyacene organic semiconductors. We initiate this journey of discovery by elucidating the principles of MEG and SF, tracing their historical genesis, and scrutinizing the anisotropy of SF and the impact of quantum decoherence within the purview of functional mode electron transfer theory. We present an overview of prominent techniques deployed in investigating anisotropic SF in organic semiconductors, including femtosecond transient absorption microscopy and imaging as well as stimulated Raman scattering microscopies, and highlight recent breakthroughs linked with the anisotropic dimensions of Davydov splitting, Herzberg–Teller effects, SF, and triplet transport operations in single-crystalline polyacenes. Through this comprehensive analysis, our objective is to interweave the fundamental principles of anisotropic SF and triplet transport with the current frontiers of scientific discovery, providing inspiration and facilitating future ventures to harness the anisotropic attributes of organic semiconductor crystals in the design of pioneering photovoltaic and photonic devices.

Chemistry↗

Demonstrating Load-Shaping Capabilities of Cost Minimizing Heat Pump Water Heater Controls with Varying Price Profiles

Increased penetration of photovoltaics and electrification of traditionally gas appliances are exacerbating existing challenges in cost-effectively balancing electricity grid supply and demand. Decarbonization without incurring expensive transmission and distribution system capacity increases requires shifting building loads from peak demand times to peak renewable production times. Grid operators are evaluating new ways of encouraging load shifting, including using time-varying price structures to provide a financial incentive. If devices incorporate price-responsive controls, a price profile could be designed to yield a wide variety of load curves as needed to optimize grid functionality. Heat pump water heaters (HPWHs) are an ideal device for price-responsive controls because the storage tank enables them to optimize the timing of electricity consumption without impacting hot water delivery service. This paper presents work demonstrating how price-responsive controls for HPWHs can provide different load profiles, as needed to stabilize the grid, in response to different price profiles. HPWH manufacturers now include web API and CTA-2045 communication capabilities which enable sending load shaping control signals. Pilot studies and preliminary programs have utilized these capabilities with uniform control strategies to reduce 4-9 PM electricity consumption. However, no studies have developed flexible controls capable of both a) responding to constantly varying price profiles and b) customizing logic to match the needs of each HPWH. Berkeley Lab's CalFlexHub project is pioneering price-driven load flexibility by developing and deploying cost-minimizing controls utilizing setpoint setting signals for fleets of HPWHs in response to varying price profiles. Control development is based on simulations using the Flexible Heat Pump Water Heater Performance Predictor which captures the control decisions of a residential, integrated HPWH manufacturer’s on-board controller. The proposed cost-reducing controls respond to constantly changing price profiles, providing the ability to change the price profile to generate load curves as needed to maintain grid stability. Preliminary simulations studying the load shaping capabilities of price-responsive controls on a fleet of 60 HPWHs have demonstrated an average of a) 135.4% increases in load during low-price periods, b) >36.8% reductions in electricity peak-price period, and c) 6.2% electricity cost savings.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Comparative life cycle assessment of a modular cross-laminated timber residential building designed for disassembly and reuse versus traditional wood frame construction

There is a need for affordable housing across the U.S., with high-performance modular and prefabricated buildings providing a logical avenue for meeting some of this demand. However, there is a need to balance high performance construction – including low emissions – with affordability. To provide a proof-of-concept in meeting these goals, the Circular Home is a cross-laminated timber (CLT)-based deconstructible and reconfigurable single-family residence that meets high performance targets in moisture, energy, design, economics, and life cycle assessment (LCA). This study focuses on the LCA, presenting a cradle-to-cradle whole-building life cycle assessment (WBLCA) for the Circular Home and a functionally equivalent Baseline Home constructed with traditional materials and methods. The functional unit is 1 m 2 of gross floor area across 60 years. Revit building information models (BIM) provided material quantities and Tally LCA was utilized for impact data (inclusive of biogenic carbon sequestration), supplemented with manufacturer environmental product declarations (EPDs). The Circular Home outperforms the baseline residence in most measured impact categories, including global warming potential (GWP), producing −2.73 kgCO 2 eq/m 2 in embodied emissions, whereas the modeled baseline has an embodied GWP of 428 kgCO 2 eq/m 2 . The careful material selection and advanced building design optimizes performance, with the Circular Home containing only −0.006 times the embodied emissions and −0.02 times the operational emissions of its traditional counterpart. Finally, the unique contribution of this work is in the environmental impact comparison of a high-performance modular CLT structure that can be affordably scaled and mass produced in a U.S. market, compared to typical single family home construction.

Circularity↗

Interstitial Atoms and the Frustrated and Allowed Structural Transitions Principle: Tunability in the Electronic Structure of AuCu 3 ‐type Frameworks in Dy 4 T 1− x Ga 12 (T = Ag, Ir)

In this Article, we explore how the chemical pressure (CP) features of an intermetallic phase may provide opportunities to couple perturbations in electron count with the stabilization of the underlying geometrical structure. AuCu 3 ‐type LnGa 3 (Ln = lanthanide or group 3 metal) phases contain octahedral cavities of negative CP held open by overly compressed Ln–Ga interactions, leading to a series of transition metal‐stuffed derivatives. We present new additions to this family with the synthesis and crystal structures of Dy 4 T 1−x Ga 12 with (T, x) = (Ag, 0.29) and (Ir, 0.15), adopting Y 4 PdGa 12 ‐type superstructures of the AuCu 3 ‐type. density functional Ttheory (DFT)‐CP calculations, when adjusted to avoid dipolar CP features, affirm that T atom incorporation provides a mechanism for the relief of packing tensions, while electronic density of states distributions illustrate that the T atoms serve largely as electron or hole donors to the band structure, as needed for them to attain d 10 configurations. The maximum obtainable value for x may be limited by a mismatch between the Fermi energy and pseudogap, in line with the balance of factors envisioned by the frustrated and allowed structural transitions principle. Furthermore, trends in resistivity measurements on T = Ir, Pd, and Ag compounds are interpretable in terms of the varying degrees of disorder arising from x < 1.0.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Kinetic model describing self-limiting CO 2 diffusion in supported amine adsorbents

A reaction–diffusion shrinking core model describing the decay in diffusivity of supported amine sorbents upon CO 2 sorption under both simulated direct air capture and point source capture conditions is described. The decay in CO 2 diffusivity is associated with crosslinking in the aminopolymer samples and general pore blockage in the amino-silane derived samples, which occurs as CO 2 is adsorbed. The model is used to extract four kinetic parameters that govern the CO 2 uptake kinetics and working capacity: an apparent reaction rate constant, an initial effective diffusivity, and two dimensionless decay parameters. Ideally, an initially reaction limited system would allow for direct determination of the intrinsic reaction rate constant; however, sorption experiments suggest mass transfer resistances related to gas mixing, external boundary layers and intraparticle diffusion are present. Reaction rate constants are determined and agree well with theoretical values predicted with the Eyring equation parameterized using density functional theory energies from literature sources. The kinetic performance is expressed as the average effective diffusivity as a function of average conversion, which can be correlated to the dispersion of sorption sites on the support and the morphology of the active sorbent phase. Four supports are impregnated or grafted with amines, SBA-15, single-walled zeolite nanotubes (ZNT), Syloid SiO 2 , and γ-Al 2 O 3 . Due to its pore structure, γ-Al 2 O 3 supported amines can be modeled at the μm scale or at the nm scale, where the shell balance is on the μm-sized macroporous particle aggregate or on the nm-sized amine film on the surface of the Al 2 O 3 nanoparticles, which comprise the spherical particle aggregates. Faster diffusion rates are maintained under 400 ppm rather than 10% CO 2 due to a slower reaction rate giving a slower decay in diffusivity. In conclusion, this work provides a first principles kinetic analysis of CO 2 sorption where previous models are semi-empirical and use arbitrary kinetic parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Utilizing the unique charge extraction properties of antimony tin oxide nanoparticles for efficient and stable organic photovoltaics

Simultaneously enhancing device performance and longevity, as well as balancing the requirements on cost, scalability, and simplification of processing, is the goal of interface engineering of organic solar cells (OSCs). In our work, we strategically introduce antimony (Sb 3+ ) cations into an efficient and generic n-type SnO 2 nanoparticles (NPs) host during the scalable flame spray pyrolysis synthesis. Accordingly, a significant switch of conduction property from an n-type character to a p-type character is observed, with a corresponding shift in the work function (WF) from 4.01 ± 0.02 eV for pristine SnO 2 NPs to 5.28 ± 0.02 eV for SnO 2 NPs with 20 mol. % Sb content (ATO). Both pristine SnO 2 and ATO NPs with fine-tuned optoelectronic properties exhibit remarkable charge carrier extraction properties, excellent UV resistance and photo-stability being compatible with various state-of-the-art OSCs systems. The reliable and scalable pristine SnO 2 and ATO NPs processed by doctor-blading in air demand no complex post-treatment. Our work offers a simple but unique approach to accelerate the development of advanced interfacial materials, which could circumvent the major existing interfacial problems in solution-processed OSCs.

14 SOLAR ENERGY↗

Crops for Carbon Farming

Agricultural cropping systems and pasture comprise one third of the world’s arable land and have the potential to draw down a considerable amount of atmospheric CO 2 for storage as soil organic carbon (SOC) and improving the soil carbon budget. An improved soil carbon budget serves the dual purpose of promoting soil health, which supports crop productivity, and constituting a pool from which carbon can be converted to recalcitrant forms for long-term storage as a mitigation measure for global warming. In this perspective, we propose the design of crop ideotypes with the dual functionality of being highly productive for the purposes of food, feed, and fuel, while at the same time being able to facilitate higher contribution to soil carbon and improve the below ground ecology. We advocate a holistic approach of the integrated plant-microbe-soil system and suggest that significant improvements in soil carbon storage can be achieved by a three-pronged approach: (1) design plants with an increased root strength to further allocation of carbon belowground; (2) balance the increase in belowground carbon allocation with increased source strength for enhanced photosynthesis and biomass accumulation; and (3) design soil microbial consortia for increased rhizosphere sink strength and plant growth-promoting (PGP) properties.

54 ENVIRONMENTAL SCIENCES↗

Effects of root litter traits on soil organic matter dynamics depend on decay stage and root branching order

Decaying roots contribute disproportionately to soil organic carbon (SOC) stocks in many ecosystems, yet few studies have examined the afterlife effects of root trait variability on the formation, stability and mineralization of SOC. In order to assess how root functional class (absorptive vs. transport) and mycorrhizal association (ectomycorrhizal vs. arbuscular mycorrhizal fungi) affect both formation and loss of SOC, we decayed lower-order absorptive (orders 1–2) and higher-order transport (orders 3–4) roots from six arbuscular mycorrhizal (AM) and six ectomycorrhizal (EcM) associated hardwood tree species in an isotopically distinct soil under laboratory conditions. We found that root litter effects on SOC differed significantly among root functional classes and mycorrhizal types. AM absorptive and transport roots (high in nitrogen and soluble compounds) contributed more to the formation of new mineral-associated organic carbon (MAOC), but also contributed to higher mineralization of native SOC (via priming effects). Moreover, absorptive AM roots formed MAOC gradually and rates saturated, whereas ECM roots formed MAOC more quickly, despite slower decay (via greater formation efficiency). Altogether, these findings demonstrate how different combinations of root traits might contribute to soil C balance, and that failure to account for the chemical and morphological heterogeneity of roots, as well their interactions with microbes over time, may lead to incorrect projections of SOC stocks and turnover.

59 BASIC BIOLOGICAL SCIENCES↗

Spectrum of kinetic-Alfvén-wave turbulence: intermittency or tearing mediation?

We investigate the spectral properties of the electromagnetic fluctuations of sub-ion scale turbulence in weakly collisional, low-beta plasmas using a two-field isothermal gyrofluid model. The numerical results strongly support a description of the turbulence as a critically balanced Kolmogorov-like cascade of kinetic Alfvén wave fluctuations, as amended by previous studies to include intermittency effects. The measured universal index of the energy spectra from systems with different flux-unfreezing mechanisms excludes the role of tearing mediation in determining the spectra. The fluctuations remain isotropic in the plane perpendicular to the strong background magnetic fields as they cascade to smaller scales, which explains the absence of tearing mediation. The calculation of high-order, multipoint structure functions of magnetic fluctuations suggests that the intermittent structures have a quasi-2D, sheet-type morphology. In conclusion, these results are useful for explaining recent observations of the spectrum and structure of magnetic and density fluctuations in the solar wind at sub-proton scales, and are relevant for modelling the energy dissipation in a broad range of astrophysical systems.

79 ASTRONOMY AND ASTROPHYSICS↗

Combinatorial library design for improving isobutanol production in Saccharomyces cerevisiae

Saccharomyces cerevisiae is the dominant fermentative producer of ethanol in industry and a preferred host for production of other biofuels. That said, rewiring the metabolism of S. cerevisiae to produce other fermentation products, such as isobutanol, remains an academic challenge. Many studies report aerobic production of isobutanol, but ethanol remains a substantial by-product under these conditions due to the Crabtree effect. These studies indicate that the native isobutanol pathway is incapable of carrying sufficient flux to displace ethanol. In this report, we screened a combinatorial library of pathway enzymes to identify an isobutanol pathway cassette capable of supporting the growth of a non-ethanol producing S. cerevisiae . We began by identifying a diverse set of isobutanol pathway enzyme homologs and combined each open reading frame with varied-strength promoters in a combinatorial, pooled fashion. We applied a growth-coupled screen where a functional isobutanol pathway restored NAD + regeneration during glucose catabolism that is otherwise repressed via the Crabtree effect. Using this screen, we isolated a cassette consisting of a mosaic of bacterial and cytosol-localized fungal enzymes that conferred under aerobic conditions the ability to produce 364 mg/L isobutanol (8.8% of the theoretical maximum yield). We next shifted the cofactor usage of the isolated ketol-acid reductoisomerase enzyme in the cassette from NADPH to NADH-preferring to improve redox balance. The approach used herein isolated isobutanol producing strains that approach the best in the literature without producing substantial ethanol titers. Still, the best isolated cassette was insufficient to support anaerobic growth in the absence of ethanol fermentation - indicating the presence of further fundamental gaps in our understanding of yeast fermentation.

59 BASIC BIOLOGICAL SCIENCES↗

Co-optimizing water-alternating-carbon dioxide injection projects using a machine learning assisted computational framework

In this report, a robust machine-learning-based computational framework that couples multi-layer neural network (MLNN) proxies and a multi-objective particle swarm optimizer (MOPSO) to design water-alternating-carbon dioxide injection (CO 2 -WAG) projects is presented. The proposed optimization protocol considers various objectives, including oil recovery and CO 2 storage volume. Expert MLNN systems are trained and employed as surrogate models of the high-fidelity compositional simulator in the optimization workflow. When multiple objective functions are considered, two approaches are employed to treat the objectives: the weighted sum method and the Pareto-front-based scheme. A field-scale implementation focusing on tertiary recovery in the Morrow B formation at Farnsworth Unit (FWU) is presented. The developed Pareto-optimal solutions indicate the maximal available oil production can be 1.64 × 10 7 barrels and maximal carbon storage can achieve 2.35 × 10 7 tons. Trade-offs factor is defined to divide the constructed Pareto front into 4 sections with the trade-off factors’ value ranges from 0.35 to 49.9. This work also compares the optimum solution found by the aggregative objective function and the solution repository covered by the Pareto front that considers the physical and operational constraints and reduces uncertainties involved by the multi-objective optimization process. Our comparison indicates multiple solutions exist to satisfy the objective criteria of the WAG design, and these results cannot be found using the traditional weighted sum method. The Pareto front solution can provide more options for project designers, but decisions regarding necessary trade-offs must be made using the solution repository to balance the project economics and CO 2 storage amount.

10 SYNTHETIC FUELS↗

Waste Management Project Success - Regulatory Assurance Systems - 20118

Waste management (WM) and remediation projects are essential within a restorative environmental culture. Despite years of experience, challenges and obstacles associated with efficient and effective WM project execution remain. Although some obstacles are project specific, a common challenge is navigating the regulatory landscape from planning through execution, particularly with first of a kind (FOAK) and first in a while (FIAW) projects. The absence of a comprehensive regulatory assurance strategy places significant hurdles in the path of project success. To clear a path for the successful execution of increasingly complex WM projects, this paper focuses on development of a comprehensive regulatory assurance strategy and implementation plan that effectively engages stakeholders, agencies, and performers to produce project plans that fully and cost effectively integrate applicable regulatory requirements. The most reliable way to align regulatory processes and decisions needed for mission success is through a regulatory assurance system. This system establishes a healthy interface with regulatory decision makers, to work in a collaborative manner, to create a common vision for regulatory decisions on an agreed upon schedule. A regulatory assurance system consists of several elements. Although the mission may vary from cleanup to site closure to nuclear component production, the elements of a regulatory assurance system remain essentially constant and must include: 1) identifying a common vision or end state, 2) developing a long-term, integrated strategy and schedule, 3) establishing a regulatory partnering team consisting of key decision-makers, 4) regular and frequent communication with decision-makers, 5) ensuring consistent surveillance for early identification of issues and changes that may impact the project, 6) quick resolution of emerging issues to prevent schedule impact, 7) identifying core compliance functions, 8) periodically assessing progress of the project as it relates to regulatory assurance and, 9) providing constructive feedback to improve the process. A regulatory assurance system provides a living, multi-faceted approach to planning, visioning, communicating and tracking to avoid surprises and ensure smooth and timely progress to the project. The overall success measures will be whether the system produces common sense regulatory decisions supporting the vision on time without appeal. Effective regulatory frameworks rarely happen on their own. Balanced, common-sense regulatory decisions stem from teams that are trained to work together to achieve shared goals. In this paper, particular attention is placed on the importance of starting with a shared vision for a regulatory assurance and execution strategy that leverages experience to establish optimal approaches. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Optimization-based control using input convex neural networks

Input convex neural networks (ICNNs) are a family of deep learning models where the outputs are constructed to be convex functions of the inputs. By parameterizing system models using ICNNs, optimization-based control problems can be solved as convex optimization problems, leading to improved performance and robustness. This work proposes a novel framework where the control objective function and constraints are modelled using ICNNs. A case study of optimization-based control with output constraints is conducted on a process with input multiplicity and nonminimum phase behavior. The simulation results demonstrate improved economic yield compared with normal neural networks. Additionally, the input convexity formulation is compared with simple regularization techniques, and unique benefits such as improved data efficiency and robustness of the proposed formulation are shown. Finally, by explicitly incorporating prior knowledge about convexity, this framework provides a good balance between the universal approximation power of deep learning and computational feasibility required by control.

42 ENGINEERING↗

Pseudo-equilibrium theory for extrinsic doping control of the topological semimetal Cd 3 As 2

The standard approach for predicting defect equilibria from first principles assumes that the solid-state system is initially in a thermodynamic equilibrium with the external atomic reservoirs. This “growth step” is then often followed by a temperature quench in a “pseudo-equilibrium” in which some or all defect concentrations are frozen in until only the Fermi level E F remains to be equilibrated. However, this protocol does not account for the possibility of site exchanges which can create important defect redistributions as long as short-range defect migration is kinetically permissible. To model this redistribution, we developed an approach to solve for the non-equilibrium chemical potentials as a function of temperature while maintaining the overall defect stoichiometry. We then apply this approach to the Dirac semimetal Cd 3 As 2 to model extrinsic doping with group 1/11 and 14 elements. Undoped Cd 3 As 2 exhibits an undesirable mismatch between E F and the Dirac point. This unintentional electron doping originates from intrinsic defects and is difficult to overcome through adjustment of synthesis conditions alone. Employing our pseudo-equilibrium modeling, we identify extrinsic doping strategies for realizing doping-balanced Cd 3 As 2 at the relatively low temperatures accessible in thin-film growth of this material.

36 MATERIALS SCIENCE↗

Calculation of spin–orbit couplings using RASCI spinless one-particle density matrices: Theory and applications

Here we present the formalism and implementation for calculations of spin–orbit couplings (SOCs) using the Breit–Pauli Hamiltonian and non-relativistic wave functions described by the restricted active space configuration interaction (RASCI) method with general excitation operators of spin-conserving spin-flipping, ionizing, and electron-attaching types. The implementation is based on the application of the Wigner–Eckart theorem within the spin space, which enables the calculation of the entire SOC matrix based on the explicit calculation of just one transition between the two spin multiplets. Numeric results for a diverse set of atoms and molecules highlight the importance of a balanced treatment of correlation and adequate basis sets and illustrate the overall robust performance of RASCI SOCs. The new implementation is a useful addition to the methodological toolkit for studying spin-forbidden processes and molecular magnetism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

AutoEnRichness: A hybrid empirical and analytical approach for estimating the richness of galaxy clusters

ABSTRACT We introduce AutoEnRichness, a hybrid approach that combines empirical and analytical strategies to determine the richness of galaxy clusters (in the redshift range of 0.1 ≤ z ≤ 0.35) using photometry data from the Sloan Digital Sky Survey Data Release 16, where cluster richness can be used as a proxy for cluster mass. In order to reliably estimate cluster richness, it is vital that the background subtraction is as accurate as possible when distinguishing cluster and field galaxies to mitigate severe contamination. AutoEnRichness is comprised of a multistage machine learning algorithm that performs background subtraction of interloping field galaxies along the cluster line of sight and a conventional luminosity distribution fitting approach that estimates cluster richness based only on the number of galaxies within a magnitude range and search area. In this proof-of-concept study, we obtain a balanced accuracy of 83.20 per cent when distinguishing between cluster and field galaxies as well as a median absolute percentage error of 33.50 per cent between our estimated cluster richnesses and known cluster richnesses within r200. In the future, we aim for AutoEnRichness to be applied on upcoming large-scale optical surveys, such as the Legacy Survey of Space and Time and Euclid, to estimate the richness of a large sample of galaxy groups and clusters from across the halo mass function. This would advance our overall understanding of galaxy evolution within overdense environments as well as enable cosmological parameters to be further constrained.

79 ASTRONOMY AND ASTROPHYSICS↗

Contact in the Unitary Fermi Gas across the Superfluid Phase Transition

A quantity known as the contact is a fundamental thermodynamic property of quantum many-body systems with short-range interactions. Determination of the temperature dependence of the contact for the unitary Fermi gas of infinite scattering length has been a major challenge, with different calculations yielding qualitatively different results. Here we use finite-temperature auxiliary-field quantum Monte Carlo (AFMC) methods on the lattice within the canonical ensemble to calculate the temperature dependence of the contact for the homogeneous spin-balanced unitary Fermi gas. We extrapolate to the continuum limit for 40, 66, and 114 particles, eliminating systematic errors due to finite-range effects. We observe a dramatic decrease in the contact as the superfluid critical temperature is approached from below, followed by a gradual weak decrease as the temperature increases in the normal phase. Our theoretical results are in excellent agreement with the most recent precision ultracold atomic gas experiments. Here, we also present results for the energy as a function of temperature in the continuum limit.

74 ATOMIC AND MOLECULAR PHYSICS↗