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All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

AGR-2 Irradiation Test Final As-Run Report, Rev 2

This document presents the as-run analysis of the AGR-2 irradiation experiment. AGR-2 is the second of the planned irradiations for the Advanced Gas Reactor (AGR) Fuel Development and Qualification Program. Funding for this program is provided by the U.S. Department of Energy as part of the Very High Temperature Reactor (VHTR) Technical Development Office (TDO) program. The objectives of the AGR-2 experiment are to: (a) Irradiate UCO (uranium oxycarbide) and UO 2 (uranium dioxide) fuel produced in a large coater. Fuel attributes are based on results obtained from the AGR-1 test and other project activities. (b) Provide irradiated fuel samples for post-irradiation experiment (PIE) and safety testing. (c) Support the development of an understanding of the relationship between fuel fabrication processes, fuel product properties, and irradiation performance. The primary objective of the test was to irradiate both UCO and UO 2 TRISO (tri-structural isotropic) fuel produced from prototypic scale equipment to obtain normal operation and accident condition fuel performance data. The UCO compacts were subjected to a range of burnups and temperatures typical of anticipated prismatic reactor service conditions in three capsules. The test train also includes compacts containing UO 2 particles produced independently by the United States, South Africa, and France in three separate capsules. The range of burnups and temperatures in these capsules were typical of anticipated pebble bed reactor service conditions. The results discussed in this report pertain only to U.S. produced fuel. In order to achieve the test objectives, the AGR-2 experiment was irradiated in the B-12 position of the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL) for a total irradiation duration of 559.2 effective full power days (EFPD). Irradiation began on June 22, 2010, and ended on October 16, 2013, spanning 12 ATR power cycles and approximately three and a half calendar years. The test contained six independently controlled and monitored capsules. Each U.S. capsule contained 12 compacts of either UCO or UO2 AGR coated fuel. No fuel particles failed during the AGR-2 irradiation. Final burnup values on a per compact basis ranged from 7.26 to 13.15% FIMA (fissions per initial heavy-metal atom) for UCO fuel, and 9.01 to 10.69% FIMA for UO 2 fuel, while fast fluence values ranged from 1.94 to 3.47 x 10 25 n/m 2 (E >0.18 MeV) for UCO fuel, and from 3.05 to 3.53 x 10 25 n/m 2 (E >0.18 MeV) for UO 2 fuel. Time-average volume-average (TAVA) temperatures on a capsule basis at the end of irradiation ranged from 987°C in Capsule 6 to 1296°C in Capsule 2 for UCO, and from 996 to 1062°C in UO 2 -fueled Capsule 3. By the end of the irradiation, all of the installed thermocouples (TCs) had failed. Fission product release-to-birth (R/B) ratios were quite low. In the UCO capsules, R/B values during the first three cycles were below 10 -6 with the exception of the hotter Capsule 2, in which the R/Bs reached 2 x 10 -6 . In the UO 2 capsule (Capsule 3), the R/B values during the first three cycles were below 10 -7 . R/B values for all following cycles are not reliable due to gas flow and cross talk issues.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

The promise of optical NMR spectroscopy for experimental aqueous geochemistry

Here, we discuss new quantum technologies being adapted to detect extraordinarily small magnetic fields. The signals are derived from the stimulated emission of light from single-atom defects in diamonds. The intensity of light reports the spin state of the electrons in the color center. The physics is relevant to geochemists because it points to a means of conducting NMR experiments on solutions in diamond-anvil cells. Because the method is so sensitive, it can detect signals in subnanoliter volumes, making work at elevated temperatures and pressures possible, and also on solutions that are dangerous in larger volumes.

58 GEOSCIENCES↗
DOE OSTI2017

CCN activity and organic hygroscopicity of aerosols downwind of an urban region in central Amazonia: seasonal and diel variations and impact of anthropogenic emissions

Abstract. During the Observations and Modeling of the Green Ocean Amazon (GoAmazon2014/5) campaign, size-resolved cloud condensation nuclei (CCN) spectra were characterized at a research site (T3) 60 km downwind of the city of Manaus, Brazil, in central Amazonia for 1 year (12 March 2014 to 3 March 2015). Particle hygroscopicity (κCCN) and mixing state were derived from the size-resolved CCN spectra, and the hygroscopicity of the organic component of the aerosol (κorg) was then calculated from κCCN and concurrent chemical composition measurements. The annual average κCCN increased from 0.13 at 75 nm to 0.17 at 171 nm, and the increase was largely due to an increase in sulfate volume fraction. During both wet and dry seasons, κCCN, κorg, and particle composition under background conditions exhibited essentially no diel variations. The constant κorg of ∼ 0. 15 is consistent with the largely uniform and high O : C value (∼ 0. 8), indicating that the aerosols under background conditions are dominated by the aged regional aerosol particles consisting of highly oxygenated organic compounds. For air masses strongly influenced by urban pollution and/or local biomass burning, lower values of κorg and organic O : C atomic ratio were observed during night, due to accumulation of freshly emitted particles, dominated by primary organic aerosol (POA) with low hygroscopicity, within a shallow nocturnal boundary layer. The O : C, κorg, and κCCN increased from the early morning hours and peaked around noon, driven by the formation and aging of secondary organic aerosol (SOA) and dilution of POA emissions into a deeper boundary layer, while the development of the boundary layer, which leads to mixing with aged particles from the residual layer aloft, likely also contributed to the increases. The hygroscopicities associated with individual organic factors, derived from PMF (positive matrix factorization) analysis of AMS (aerosol mass spectrometry) spectra, were estimated through multivariable linear regression. For the SOA factors, the variation of the κ value with O : C agrees well with the linear relationship reported from earlier laboratory studies of SOA hygroscopicity. On the other hand, the variation in O : C of ambient aerosol organics is largely driven by the variation in the volume fractions of POA and SOA factors, which have very different O : C values. As POA factors have hygroscopicity values well below the linear relationship between SOA hygroscopicity and O : C, mixtures with different POA and SOA fractions exhibit a steeper slope for the increase in κorg with O : C, as observed during this and earlier field studies. This finding helps better understand and reconcile the differences in the relationships between κorg and O : C observed in laboratory and field studies, therefore providing a basis for improved parameterization in global models, especially in a tropical context.

Thalman, Ryan↗
DOE OSTI2017

Thermodynamic and kinetic modeling of Mn-Ni-Si precipitates in low-Cu reactor pressure vessel steels

Formation of large volume fractions of Mn-Ni-Si precipitates (MNSPs) causes excess irradiation embrittlement of reactor pressure vessel (RPV) steels at high, extended-life fluences. Thus, a new and unique, semi-empirical cluster dynamics model was developed to study the evolution of MNSPs in low-Cu RPV steels. The model is based on CALPHAD thermodynamics and radiation enhanced diffusion kinetics. The thermodynamics dictates the compositional and temperature dependence of the free energy reductions that drive precipitation. The model treats both homogeneous and heterogeneous nucleation, where the latter occurs on cascade damage, like dislocation loops. The model has only four adjustable parameters that were fit to an atom probe tomography (APT) database. The model predictions are in semi-quantitative agreement with systematic Mn, Ni and Si composition variations in alloys characterized by APT, including a sensitivity to local tip-to-tip variations even in the same steel. The model predicts that heterogeneous nucleation plays a critical role in MNSP formation in lower alloy Ni contents. Single variable assessments of compositional effects show that Ni plays a dominant role, while even small variations in irradiation temperature can have a large effect on the MNSP evolution. Within typical RPV steel ranges, Mn and Si have smaller effects. Furthermore, the delayed but then rapid growth of MNSPs to large volume fractions at high fluence is well predicted by the model. For purposes of illustration, the effect of MNSPs on transition temperature shifts are presented based on well-established microstructure-property and property-property models.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Quantative Measurements of Trace Elements and Three-Dimensional Atomic Scale Characterisation of Presolar O-rich Oxides and Silicates: An Atom Probe Tomography Approach

Presolar grains are recordsof a single moment in stellar evolution which have survived nebula and parent body processingwithin our Solar System. These grains condensed within a range of stellar envi-ronments including asymptotic giant branch stars, red giant branch stars, nova, supernova (SN) and hydrogen burning electron capture supernova(ECSN)[1,2]. Iso-topic and chemical compositions can be used to unravel details about environmental conditions at the time of their condensation and physical and chemical processes occurring at the time. For example,nucleosynthesis, stellar evolution, physical properties of stellar atmos-pheres, mixing from inner core to outer envelope, galac-tic chemical evolution, interstellar medium and parent body processing.NanoSIMS enables detailed characterisation of iso-topic compositions and rapid in situidentification of O-rich presolar oxides and silicates using their character-istic 17O/16O and 18O/16O isotopic ratios.Spectroscopic techniques e.g., auger spectroscopyand transmission electron microscopy, have provided additional details on major and minor chemical signatures. However, due tospatial resolution limitations,interaction volumes and interferencesfrom surrounding grains for in situtech-niques, attaining quantative characterisation of trace el-ements,hasproved challenging[1,3]. As the most sensitive geochemical tracers of envi-ronmental changes, trace elements are essential to un-ravelling the geochemical record of their parent stellar environments and evolutionary pathways[4].We car-ried out correlated in situisotopic and chemical analyses of 13 presolar grains to better understand stellar evolu-tion. In this work, we achieved this using a custom ap-proach, coordinating NanoSIMS, Scanning Electron Microscopy Energy Dispersive X-Ray Spectroscopy (SEM-EDX)and Atom Probe Tomography(APT).Our objective was to develop an approach which could ena-ble precise targeting of presolar grains for atom probe tomography and successfully execute atomic scale anal-yses of presolar oxides and silicates, to achieve quantative analysis of their trace elements for the first time.We also aimed to test the capability for Atom Probe tomography to measure isotopic compositions and stoichiometries of presolar oxide and silicate grains.

N D Nevill↗
DOE OSTI2022

Thermoplasticity of metallic glasses: Processing and applications

Owing to their extremely low shear viscosity and fragility, bulk metallic glasses (BMGs) are envisioned as new net-shaping material replacing conventionally used crystalline metals for various applications. The first part of this review describes the general technique and kinetics of thermoplastic forming. The second part elaborates on the thermal processing capability of metallic glasses from atomic- to meter-scale. The micro-/nano-structure obtained after various quenching rates followed by temperature, time and heating rate dependent thermoplastic forming is described in the third section. The deformation behavior and flow kinetics of BMGs in terms of composition, mold features, and applied conditions are elaborated in the fourth section. The variation of volume and enthalpy at the supercooled liquid region, strength retention of metallic glasses compared to other conventional metals and alloys, and kinetics of liquid fragility are given in the fifth section. Finite element modeling and molecular dynamics simulations of high-temperature deformation in BMGs are presented in the sixth part. Finally, thermally-formed BMGs used for different applications, including energy, biomedical and micro-optics, are presented in the final part. Altogether, this review provides an overview of shaping capabilities and modifications in the macro-scale properties and short-to-medium range order of BMGs upon thermoplastic forming.

36 MATERIALS SCIENCE↗
DOE OSTI2025

SNAPRed: Reduction of multidimensional neutron time-of-flight diffraction data

SNAP is a neutron time-of-flight diffractometer at the Spallation Neutron Source operated by Oak Ridge National Laboratory. It generates large arrays of neutron detection events that encode the crystalline atomic structure of materials under study. SNAPRed is an application that makes these datasets accessible to end users by orchestrating the process of data reduction while automatically managing the variable neutron instrumentation configuration. It supports arbitrary grouping and masking of individual detector pixels and includes custom-developed data compression approaches to accommodate the large volumes of data generated by the SNAP instrument.

Diffraction↗
DOE OSTI2021

Dynamic structure of active sites in ceria-supported Pt catalysts for the water gas shift reaction

Oxide-supported noble metal catalysts have been extensively studied for decades for the water gas shift (WGS) reaction, a catalytic transformation central to a host of large volume processes that variously utilize or produce hydrogen. There remains considerable uncertainty as to how the specific features of the active metal-support interfacial bonding—perhaps most importantly the temporal dynamic changes occurring therein—serve to enable high activity and selectivity. Here we report the dynamic characteristics of a Pt/CeO 2 system at the atomic level for the WGS reaction and specifically reveal the synergistic effects of metal-support bonding at the perimeter region. We find that the perimeter Pt 0 -O vacancy -Ce 3+ sites are formed in the active structure, transformed at working temperatures and their appearance regulates the adsorbate behaviors. We find that the dynamic nature of this site is a key mechanistic step for the WGS reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Graphene engineering by neon ion beams

Achieving the ultimate limits of materials and device performance necessitates the engineering of matter with atomic, molecular, and mesoscale fidelity. While common for organic and macromolecular chemistry, these capabilities are virtually absent for 2D materials. In contrast to the undesired effect of ion implantation from focused ion beam (FIB) lithography with gallium ions, and proximity effects in standard e-beam lithography techniques, the shorter mean free path and interaction volumes of helium and neon ions offer a new route for clean, resist free nanofabrication. Furthermore, with the advent of scanning helium ion microscopy, maskless He + and Ne + beam lithography of graphene based nanoelectronics is coming to the forefront. Here, we will discuss the use of energetic Ne ions in engineering graphene devices and explore the mechanical, electromechanical and chemical properties of the ion-milled devices using scanning probe microscopy (SPM). By using SPM-based techniques such as band excitation (BE) force modulation microscopy, Kelvin probe force microscopy (KPFM) and Raman spectroscopy, we demonstrate that the mechanical, electrical and optical properties of the exact same devices can be quantitatively extracted. Additionally, the effect of defects inherent in ion beam direct-write lithography, on the overall performance of the fabricated devices is elucidated.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Structure of 4-methylpyridinium Hydrogen Sulfide

4-Methylpyridinium hydrogen sulfide, (C6H7NH)HS, M(sub r) = 127.21, consists of C6H7NH(+) cations and HS(-) anions. Z = 2 for the crystal with monoclinic space group Cm (#8), dimensions of a = 8.679(2) A, b = 7.964(1) A, and c = 4.860(2) A, an angle beta of 101.10(2) degrees, and a volume of V = 329.6(3) A(exp 3). R = 0.039 and R(sub w) = 0.048 for 385 reflections with F(sub o)(exp 2) greater than 3 sigma(F(sub o)(exp 2)) and 59 variables. Both the C6H7NH(+) cation and the HS(-) anion lie on crystallographic mirror planes with the N,S, two carbon atoms, and two hydrogen atoms positioned in the planes. The hydrogen atom of the HS(-) anion was not located.

Andras, Maria T.↗
DOE OSTI2019

Radiological Soil Sorting Pilot Study Results - Middlesex Municipal Landfill - 19394

The U.S. Army Corps of Engineers (USACE) conducted a pilot scale study of radiological sorting technology at the Formerly Utilized Sites Remedial Action Program (FUSRAP) Middlesex Municipal Landfill (MML) site in Middlesex, New Jersey. Residual uranium ore pieces or 'nuggets' and associated soil contamination are present at the MML site as a result of the nation's early atomic energy program. Study questions and objectives of the MML Pilot Study project were to 1) evaluate the accuracy with which contaminated soils can be separated from uncontaminated soils using a radiologic soil sorting system, 2) determine the optimal full-scale operational process throughput rate that might reasonably be achieved, 3) determine the waste volume reduction that might be expected when operating at full scale, and 4) help establish the feasibility of implementing soil sorting as a potential remedy to other areas of the site. To accomplish the objectives soils were processed through the sorting system in a series of 30 different sorting experimental (test) runs utilizing approximately 917 cubic meters [1200 cubic yards (CY)] of material. The test runs included varying parameters such as belt speeds, soil layer thicknesses, and alarm criteria, all in varying combinations. Test runs also included engineered tests to evaluate point source segregation issues. This paper presents the challenges, results, lessons learned, and recommendations of the radiological soil sorting pilot study. The technical aspects and evaluation of the results of the test runs will also be discussed. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Techno-economic analysis of the use of atomic layer deposited transition metal oxides in silicon heterojunction solar cells

The industry for producing silicon solar cells and modules has grown remarkably over the past decades, with more than a 100-fold reduction in price over the past 45?years. The main solar cell fabrication technology has shifted over that time and is currently dominated by the passivated emitter and rear cell (PERC). Other technologies are expected to increase in market share, including tunnel-oxide passivated contact (TOPCon) and heterojunction technology (HJT). In this paper, we examine the cost potential for using atomic layer deposition (ALD) to form transition metal oxide (TMO) layers (MoO x , TiO x and aluminium-doped zinc oxide [AZO]) to use as lower cost alternatives of the p-doped, n-doped and indium tin oxide (ITO) layers, respectively, the layers normally used in HJT solar cells. Using a bottom-up cost and uncertainty model with equipment cost data and process experience in the lab, we find that the production cost of these variations will likely be lower per wafer than standard HJT, with the main cost drivers being the cost of the ALD precursors at high-volume production. We then considered what efficiency is required for these sequences to be cost effective in $/W and discuss whether these targets are technically feasible. This work motivates further work in developing these ALD TMO processes to increase their efficiency towards their theoretical limits to take advantage of the processing cost advantage.

14 SOLAR ENERGY↗
DOE OSTI2016

Effect of alloying elements, cold work, and hydrogen on the irradiation-induced growth behavior of zirconium alloy variants - 2016-0040

In-reactor dimensional changes in zirconium-based alloys result from a complex interplay of many factors, such as (1) alloy type and composition, including the addition of elements such as niobium, iron, and tin; (2) fabrication process, including cold work, texture, and residual stresses; (3) irradiation temperature; and (4) hydrogen levels. In many cases, the observed dimensional changes in light water reactor fuel-assembly components-especially at high exposures-cannot be fully explained based on current growth and creep models. Therefore, a systematic approach was taken in this multi-year (2005-2011) Nuclear Fuel Industry Research Program investigation. The objective was to measure stress-free irradiation-induced growth (IIG) of specially fabricated alloys through irradiation under controlled conditions in the BOR-60 fast-flux test reactor up to a high fluence of approximately 2X10{sup 26} m{sup -2} (E>1 MeV)-equivalent to maximum of approximately 37 dpa exposure-followed by postirradiation examinations (PIEs). Irradiation temperature was within a narrow temperature range (320±10 deg. C). The PIEs included dimensional-change and microhardness measurements, metallography and hydride etching, and scanning transmission electron microscopy (STEM) or transmission electron microscopy (TEM). All irradiation samples (typically flat rectangular coupons or curvilinear cutouts of cladding tubes sized 35 by 6.5 by 0.8 mm) were pre-filmed to avoid the uptake of impurity hydrogen from sodium-cooled BOR-60. A wide variety of samples representing standard LWR cladding alloys with and without pre-hydriding (approximately 116 to approximately 718 ppm) as well as special compositions with iron contents (100 to 4,000 ppm) were irradiated. The irradiation in BOR-60 was done in five different stages (eight micro-cycles) and lasted approximately 18 months with interim and final growth measurements made using a high precision-length measurement device. Results of the extensive investigation include: significant effects of Fe, Nb, and hydrogen additions; quantification of growth rates from low to very high fluences (dpas); measurement of volume changes; and correlation of growth with -component dislocation densities. (authors)

36 MATERIALS SCIENCE↗
DOE OSTI2018

Development of Aluminum LEKIDs for Balloon-Borne Far-IR Spectroscopy

We are developing lumped-element kinetic inductance detectors (LEKIDs) designed to achieve background-limited sensitivity for far-infrared (FIR) spectroscopy on a stratospheric balloon. The spectroscopic terahertz airborne receiver for farinfrared exploration will study the evolution of dusty galaxies with observations of the [CII] 158µm and other atomic fine-structure transitions at z = 0.5–1.5, both through direct observations of individual luminous infrared galaxies, and in blind surveys using the technique of line intensity mapping. The spectrometer will require large format (~1800 detectors) arrays of dual-polarization sensitive detectors with NEPs of 1 × 10 –17 W Hz –1/2 . The low-volume LEKIDs are fabricated with a single layer of aluminum (20-nm-thick) deposited on a crystalline silicon wafer, with resonance frequencies of 100–250MHz. The inductor is a single meander with a linewidth of 0.4µm, patterned in a grid to absorb optical power in both polarizations. As a result, the meander is coupled to a circular waveguide, fed by a conical feedhorn. Initial testing of a small array prototype has demonstrated good yield and a median NEP of 4 × 10 –18 W Hz –1/2 .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Probing the role of local tunnel variations in early-stage lithiation of α-MnO₂ nanowires via in situ TEM

Understanding lithium-ion transport in tunnel-structured manganese oxides is essential for designing high-performance lithium-ion battery electrode materials. Here, we elucidate the early-stage lithiation mechanism of potassium-stabilized α-MnO 2 nanowires using in situ transmission electron microscopy (TEM) coupled with electron energy-loss spectroscopy (EELS), high-resolution TEM (HRTEM), and geometric phase analysis (GPA). Real-time TEM imaging reveals clear volume expansion at the reaction front, while EELS analysis uncovers lithium-ion diffusion far beyond this region, where no visible expansion is observed, indicating fast, defect-assisted transport. GPA and HRTEM analyses show that localized tensile and compressive strain fields, originating from pre-existing local tunnel structural variations, persist after lithiation. The tensile-strained regions enable lithium-ion insertion with minimal lattice distortion, offering additional free volume that facilitates rapid lithium-ion accommodation ahead of the structural transformation. Our results demonstrate a local tunnel variation-mediated fast diffusion pathway that precedes bulk reaction, underscoring the critical role of local strain in enabling early-stage lithium transport. Given the structural versatility of MnO 2 and its ability to accommodate diverse atomic arrangements beyond the well-known tunnel phases (β-, γ-, δ-, λ-, R-phases), our findings highlight the importance of understanding and engineering local structural environments. This work provides fundamental insights into the interplay between defects, strain, and ion dynamics, and presents defect engineering as a promising approach to enhance both rate performance and structural stability in manganese-based cathodes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Manipulating Pore Topology and Functionality to Promote Fluorocarbon-Based Adsorption Cooling

With the worldwide demand for refrigeration and cooling expected to triple, it is increasingly important to search for alternative energy resources to drive the refrigeration cycles with reduced electricity consumption. Recently, adsorption cooling has gained increased attention since energy reallocation in such systems is based on gas adsorption/desorption, which can be driven by waste/natural heat sources. Eco-friendly sorption-based cooling relies on the cyclic transfer of refrigerant gas from a high to low energy state by the pseudo-compression effect resulting from adsorption and desorption. The driving force for energy transfer relies on heat rather than electricity. The performance of a sorption chiller is primarily influenced by this cyclic sorption behavior, which is characterized as the working capacity of the porous sorbent. Thus increases in this working capacity directly translate to a more compact and efficient cooling system. How-ever, a lack of highly effective sorbent/refrigerant pairs lowers cooling performance, and therefore has limited applicability. To this end, synthetic metal-organic frameworks (MOFs) and covalent organic polymers (COPs) possess higher porosity and greater tunability leading to more substantial potential benefits for adsorption, compared to traditional sorbent materials. Similarly, hydrofluorocarbon refrigerants have more favorable applicability given ease of operation above atmospheric pressures due to suitable saturated vapor pressures and boiling points. For these reasons, our work focuses on an ongoing strategy to promote sorption cooling via improvements in the sorbent/refrigerant pair. Specifically, we target the interaction of hydrofluorocarbon refrigerants with MOF/COP materials at a molecular level by interpreting the host-guest chemistry and the role of framework pore topology. These molecular level differences translate to cooling performance, which is described herein. These strategies include engineering framework porosity (i.e., pore size, pore volume) by using elongated organic linkers and stereochemistry control during synthesis; manipulating the sorb-ate/sorbent interaction by introducing functional moieties or unsaturated metal centers to enhance working capacities in narrow pressure ranges; varying pore topology/morphology to impact adsorption isotherm behavior; and leveraging defective sites within the frameworks to further enhance adsorption capability. Here this atomic level understanding of sorb-ate-sorbent interactions is conducted using various in situ experimental techniques such as synchrotron-based X-ray diffraction, X-ray absorption spectroscopy, in situ Fourier transform infrared spectroscopy, and direct sorption energies determinization with calorimetry. Moreover, the experimentally studied interactions and the corresponding adsorption mechanism are corroborated by computational studies using density functional theory (DFT) and grand canonical Monte Carlo (GCMC) simulations. Using this approach, we envision the capability to engineer designed frameworks with precise molecular control to target refrigerant molecules and thereby enhance the performance of desired working pairs for sorption-based cooling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗