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At least 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Effect of chemical substitution and external strain on phase stability and ferroelectricity in two dimensional M 2 CT 2 MXenes

Two dimensional ferroelectric materials are gaining increasing attention for use in ultrathin electronic devices owing to the presence of a spontaneous polarization down to one or two monolayers. However, such materials are difficult to identify, especially those with out-of-plane electric polarizations. Previous work predicted that a metastable ferroelectric phase exists in the 2D MXene Sc 2 CO 2 , while further studies have predicted that this phase exists in other MXene chemistries. However, questions remain about the origin of ferroelectricity, the stability of this phase relative to other competing phases, and the effect of external stimuli in these materials. In this work, we use density functional theory calculations to investigate 12 M 2 CT 2 MXenes (M = transition metal, T = surface terminating group) and determine which have the ferroelectric phase as their ground state. We compute these materials’ polarizations, densities of states, phonon band structures, Bader charges, and Born effective charges in the ferroelectric phase to elucidate the reasons for its stabilization. We demonstrate that this ferroelectric phase can be preferentially stabilized in non-ferroelectric MXenes through full chemical substitution of Sc or O, alloying of the Sc sites, or application of epitaxial strain. Finally, we show that these materials have excellent piezoelectric properties as well. This work provides a detailed understanding of ferroelectric MXenes and show how the number of 2D ferroelectric materials can be increased through chemical substitution or application of external stimuli.

36 MATERIALS SCIENCE↗
DOE OSTI2022

An N$\cdots$H$\cdots$N low-barrier hydrogen bond preorganizes the catalytic site of aspartate aminotransferase to facilitate the second half-reaction

Pyridoxal 5'-phosphate (PLP)-dependent enzymes have been extensively studied for their ability to fine-tune PLP cofactor electronics to promote a wide array of chemistries. Neutron crystallography offers a straightforward approach to studying the electronic states of PLP and the electrostatics of enzyme active sites, responsible for the reaction specificities, by enabling direct visualization of hydrogen atom positions. Here we report a room-temperature joint X-ray/neutron structure of aspartate aminotransferase (AAT) with pyridoxamine 5'-phosphate (PMP), the cofactor product of the first half reaction catalyzed by the enzyme. Between PMP N SB and catalytic Lys258 Nζ amino groups an equally shared deuterium is observed in an apparent low-barrier hydrogen bond (LBHB). Density functional theory calculations were performed to provide further evidence of this LBHB interaction. The structural arrangement and the juxtaposition of PMP and Lys258, facilitated by the LBHB, suggests active site preorganization for the incoming ketoacid substrate that initiates the second half-reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Nannochloropsis oceanica IMET1 and its bacterial symbionts for carbon capture, utilization, and storage: biomass and calcium carbonate production under high pH and high alkalinity

ABSTRACT To combat the increasing levels of carbon dioxide (CO 2 ) released from the combustion of fossil fuels, microalgae have emerged as a promising strategy for biological carbon capture, utilization, and storage. This study used a marine microalgal strain, Nannochloropsis oceanica IMET1, which thrives in high CO 2 concentrations. A high-pH, high-alkalinity culture was designed for CO 2 capture through algal biomass production as well as permanent sequestration through calcium carbonate (CaCO 3 ) precipitation. This was accomplished by timed pH elevation and the addition of sodium bicarbonate to cultures of N. oceanica grown at lab scale (1 L) and pilot scale (500 L) with 10% and 5% CO 2 , respectively. Our data showed that 0.02 M NaHCO 3 promoted algal growth and that sparging cultures with ambient air after 12 days raised pH and created favorable CaCO 3 formation conditions. At the 1 L scale, we reached 1.52 g L −1 biomass after 12 days and an extra 9.3% CO 2 was captured in the form of CaCO 3 precipitates. At the 500 L pilot scale, an extra 60% CO 2 was captured (Day 40) with a maximum CO 2 capture rate of 63.2 g m −2 day −1 (Day 35). Bacterial communities associated with the microalgae were dominated by two novel Patescibacteria. Functional analysis revealed that genes for several plant growth-promotion traits (PGPTs) were enriched within this group. The microalgal-bacterial coculture system offers advantages for enhanced carbon mitigation through biomass production and simultaneous precipitation of recalcitrant CaCO 3 for long-term CO 2 storage. IMPORTANCE Capturing carbon dioxide (CO 2 ) released from fossil fuel combustion is of the utmost importance as the impacts of climate change continue to worsen. Microalgae can remove CO 2 through their natural photosynthetic pathways and are additionally able to convert CO 2 into a stable, recalcitrant form as calcium carbonate (CaCO 3 ). We demonstrate that microalgae-based carbon capture systems can be greatly improved with high pH and high alkalinity by providing optimal conditions for carbonate precipitation. Our results with the microalga, Nannochloropsis oceanica strain IMET1, show an extra 9.3% CO 2 captured as CaCO 3 at the 1 L scale and an extra 60% CO 2 captured at the 500 L (pilot) scale. Our optimized system provides a novel approach to capture CO 2 through two mechanisms: (i) as organic carbon within microalgal biomass and (ii) as inorganic carbon stored permanently in the form of CaCO 3.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2020

Quantum Quench Dynamics–Crossover Phenomena in Nonequilibrium Correlated Quantum Systems (Final Technical Report)

In this project we have developed analytical and numerical tools to study the interplay between interactions, dimensionality, fluctuations and disorder in quantum impurity systems. We have studied the transient dynamics following a quench, i.e. the sudden change in a control variable of the model Hamiltonian, which offers a unique way to examine the system’s spatial, temporal and energetic structure. Specifically, we have investigated how crossover scales, i.e. given by Kondo couplings, are affected by disorder. We have addressed a wide range of phenomena, such as the effects of static disorder on dynamical screening of magnetic impurities, and the influence of a fully time-fluctuating bath environment on the dephasing of system qubits. We have found that many of these systems exhibit fascinating counterintuitive behavior, such as e.g. the possibility of asymptotic unitary time evolution in specifically conditioned system-bath Hamiltonians. From a technical point of view, we have developed a supersymmetric formalism to analyze scaling functions of disordered quantum impurity spin chains, we generalized the strong-coupling real-space renormalization group method to probe the quench dynamics of higher-dimensional quantum impurity systems, and we devised a master equation approach that included the effects of a fully fluctuating environment. This way, we have addressed a very broad spectrum of transient phenomena in quantum impurity systems, with disorder ranging from the quenched to the annealed limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

The energetics and dynamics of confinement in flexible frameworks and molecular confinement

Porous frameworks form the chemical and structural basis for critical technologies in separations, catalysis, nuclear waste containment and biomedical applications. Hundreds of zeolites and metal organic frameworks (MOFs) have been synthesized, and their ability to separate and store hydrogen, methane and carbon dioxide has been investigated both experimentally and theoretically. Nevertheless, a fundamental and systematic molecular-level understanding of the thermodynamic and structural factors governing the stability and guest-host interactions in these materials lags behind focused studies of specific systems. Because the guest molecules interact with each other and with the host framework, molecular confinement is a finely balanced and complex phenomenon. The ability of the guest molecules to bind and diffuse through the pores is determined by the nature of the host framework which, in turn, responds to the nature and concentration of guest molecules and to pressure and temperature. The work explores how framework flexibility, tailored by structure, composition, temperature and pressure, is a general phenomenon, similar in nature but variable in extent, in both zeolites and MOFs and is part of a free energy landscape in which framework-guest interactions, pressure, and temperature result in changes in framework geometry and, in some cases, phase transitions. These subtle and/or pronounced changes in lattice geometry, energetics, and dynamics can play a decisive role in confinement and in differentiating the binding of molecules of similar size. The free energy landscape created by these structural changes links polymorphism, amorphization, “breathing,” “gate opening” and confinement. Specifically, the generality of such behavior arises from commonalities in lattice dynamics and energetics of frameworks containing a combination of strong rigid bonds and weaker more flexible deformation modes. Identifying and describing these common and collective phenomena is the focus of the research on a selected group of zeolites and MOFs. Structural studies using X-ray and neutron diffraction explore the mechanical functionality of these important materials, specifically how framework materials respond to changes in temperature, pressure and guest loading. These structural studies are combined with calorimetric measurements, using techniques uniquely developed in the participating laboratories, of heats of formation, heat capacities and entropies, and guest-host interactions. The experimental thermodynamic studies are complemented by inelastic neutron scattering studies of the lattice dynamics related both to framework vibrations and to guest-host interactions. The report below summarizes the work done at UC Davis, which is complemented by work done at BYU (Woodfield) and Virginia Tech (Ross).

36 MATERIALS SCIENCE↗
DOE OSTI2022

The energetics and dynamics of confinement in flexible frameworks and molecular confinement

Porous frameworks form the chemical and structural basis for critical technologies in separations, catalysis, nuclear waste containment and biomedical applications. Hundreds of zeolites and metal organic frameworks (MOFs) have been synthesized, and their ability to separate and store hydrogen, methane and carbon dioxide has been investigated both experimentally and theoretically. Nevertheless, a fundamental and systematic molecular-level understanding of the thermodynamic and structural factors governing the stability and guest-host interactions in these materials lags behind focused studies of specific systems. Because the guest molecules interact with each other and with the host framework, molecular confinement is a finely balanced and complex phenomenon. The ability of the guest molecules to bind and diffuse through the pores is determined by the nature of the host framework which, in turn, responds to the nature and concentration of guest molecules and to pressure and temperature. The work explores how framework flexibility, tailored by structure, composition, temperature and pressure, is a general phenomenon, similar in nature but variable in extent, in both zeolites and MOFs and is part of a free energy landscape in which framework-guest interactions, pressure, and temperature result in changes in framework geometry and, in some cases, phase transitions. These subtle and/or pronounced changes in lattice geometry, energetics, and dynamics can play a decisive role in confinement and in differentiating the binding of molecules of similar size. The free energy landscape created by these structural changes links polymorphism, amorphization, “breathing,” “gate opening” and confinement. Specifically, the generality of such behavior arises from commonalities in lattice dynamics and energetics of frameworks containing a combination of strong rigid bonds and weaker more flexible deformation modes. Identifying and describing these common and collective phenomena is the focus of the research on a selected group of zeolites and MOFs. Structural studies using X-ray and neutron diffraction explore the mechanical functionality of these important materials, specifically how framework materials respond to changes in temperature, pressure and guest loading. These structural studies are combined with calorimetric measurements, using techniques uniquely developed in the participating laboratories, of heats of formation, heat capacities and entropies, and guest-host interactions. The experimental thermodynamic studies are complemented by inelastic neutron scattering studies of the lattice dynamics related both to framework vibrations and to guest-host interactions. This research was a collaboration between UC Davis (A. Navrotsky) BYU (B. Woodfield) and Virginia Tech (N. Ross).

36 MATERIALS SCIENCE↗
DOE OSTI2022

Addressing Chemical and Thermomechanical Instabilities in Metal Halide Perovskites Across Length Scales

The chemical and thermomechanical instabilities of metal halide perovskites represent barriers to long operational lifetimes of perovskite-based devices. There is no single magic bullet to address these instabilities, and so multiple complementary strategies must be undertaken. I will discuss the work by our research group to address these instabilities at multiple length scales, including the effects of the molecular structure and functionality of additives on their interactions with perovskite surfaces, the enhancement of mechanical toughness of perovskite layers by compositing with polymeric nanofibers, and the use of confined volume printing to rapidly produce perovskite films with large grains and reduced surface area of grain boundaries detrimental to stability. Together, these approaches provide one possibly pathway toward significantly increasing the operational lifetimes of perovskite-based devices.

Printz, Adam↗
DOE OSTI2022

Effects of high concentrate rations on ruminal fermentation and microbiota of yaks

Ruminal microflora is closely correlated with the ruminant’s diet. However, information regarding the effect of high concentrate diets on rumen microflora in yaks is lacking. In the current study, 24 healthy male yaks were randomly assigned to two groups, each fed with different diets: less concentrate (LC; concentrate: coarse = 40: 60) and high concentrate (HC; concentrate: coarse = 80: 20) diets. Subsequently, a 21-day feeding trial was performed with the yaks, and rumen fluid samples were collected and compared using 16 s rRNA sequencing. The results showed that NH 3 -N, total VFA, acetate, butyrate, isobutyrate, and isovalerate were significantly higher in the HC group than that in the LC group ( p < 0.05), while microbial diversity and richness were significantly lower in the HC group ( p < 0.05). Principal coordinate analysis indicated that rumen microflora was significantly different in LC and HC groups ( p < 0.05). In the rumen, phyla Firmicutes and Bacteroidota were the most abundant bacteria, with Firmicutes being more abundant, and Bacteroidota being less abundant in the HC group than those found in the LC group. Christensenellaceae_R-7_group and Prevotella are the highest abundant ones at the genus level. The relative abundance of Acetitomaculum , Ruminococcus , and Candidatus_Saccharimonas were significantly higher in the HC group than that in the LC group ( p < 0.05), while the relative abundance of Olsenella was significantly lower in the HC group than in the LC group ( p < 0.05). Compared to the LC group, the relative abundance of Prevotella , Ruminococcus , and Candidatus_Saccharimonas was significantly higher in the HC group. The relative abundances of Prevotella , Prevotellaceae_UCG-003 , Olsenella , Ruminococcus , Acetitomaculum , Candidatus_Saccharimonas , and NK4A214_group were correlated with ruminal fermentation parameters ( p < 0.05). Furthermore, PICRUSt 2 estimation indicated that microbial genes associated with valine, leucine, and isoleucine biosynthesis were overexpressed in the rumen microflora of yaks in the HC group ( p < 0.05). Conclusively, our results suggest that high concentrate diets affect the microflora composition and fermentation function in yak rumen. The present findings would provide new insights into the health of yaks under high concentrate feeding conditions and serve as a potent reference for the short-term fattening processes of yaks.

Pang, Kaiyue↗
DOE OSTI2023

Threshold resummation for computing large-x parton distribution through large-momentum effective theory

Parton distribution functions (PDFs) at large x are poorly constrained by high-energy experimental data, but extremely important for probing physics beyond standard model at colliders. We study the calculation of PDFs at large-x through large-momentum P z expansion of the lattice quasi PDFs. Similar to deep-inelastic scattering, there are two distinct perturbative scales in the threshold limit where the matching coefficient can be factorized into a space-like jet function at scale P z |1 – y| and a pair of heavy-light Sudakov form factors at scale P z . The matching formula allows us to derive a full renormalization group resummation of large threshold logarithms, and the result is consistent with the known calculation to the next-to-next to leading order (NNLO). This paves the way for direct large-x PDFs calculations in lattice QCD. As by-products, we find that the space-like jet function is related to a time-like version calculated previously through analytic continuation, and the heavy-light Sudakov form factor, calculated here to NNLO, is a universal object appearing as well in the large momentum expansion of quasi transverse-momentum-dependent PDFs and quasi wave-function amplitudes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Synthesis of End-Functionalized Poly(norbornenes) and Poly(ethylidene norbornenes) Using a Pd(II) Catalyst in Combination with Chain Transfer Agents

Synthesis of end-functionalized poly(norbornene)s (PNBs) and poly(ethylidenenorbornene)s (PENBs) were prepared using the palladium catalyst t Bu 3 PPdMeCl/NaBAr f in combination with chain transfer agents (CTAs) 4-penten-1-ol and 10-undecenal. These CTAs produce polymers end-capped with -OH and -CHO groups, respectively, in high yields with M n values in the range of 6K to 17K, depending on the molar ratio of the CTA: monomer. End-functionalized PNBs and PENBs with precisely controlled Mn values and very narrow molecular weight distributions were accessed by using 4-penten-1-ol and 10-undecenal as chain-terminating agents following living polymerizations in which monomer is completely consumed. The utility of the aldehyde-functionalized polymers is illustrated via coupling to a dye molecule and by synthesis of ambiphilic diblock copolymers, PNB-b-PEG and PENB-b-PEG.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Bayesian Inference for the Seismic Moment Tensor Using Regional Waveforms and Teleseismic- P Polarities with a Data-Derived Distribution of Velocity Models and Source Locations

The largest source of uncertainty in any source inversion is the velocity model used in the transfer function that relates observed ground motion to the seismic moment tensor. However, standard inverse procedure often does not quantify uncertainty in the seismic moment tensor due to error in the Green’s functions from uncertain event location and Earth structure. Here, we incorporate this uncertainty into an estimation of the seismic moment tensor using a data-derived distribution of velocity models based on complementary geophysical data sets, including thickness constraints, velocity profiles, gravity data, surface-wave group velocities, and regional body-wave travel times. The data-derived distribution of velocity models is then used as a prior distribution of Green’s functions for use in Bayesian inference of an unknown seismic moment tensor using regional and teleseismic-P waveforms. The use of multiple data sets is important for gaining resolution to different components of the moment tensor. The combined likelihood is estimated using data-specific error models and the posterior of the seismic moment tensor is estimated and interpreted in terms of the most probable source type.

58 GEOSCIENCES↗
DOE OSTI2022

Community stability is related to animal diversity change

Abstract Understanding the drivers of community stability in times of increasing anthropogenic pressure is an urgent issue. Biodiversity is known to promote community stability, but studies of the biodiversity–stability relationship rarely consider the full complexity of biodiversity change. Furthermore, finding generalities that hold across taxonomic groups and spatial and temporal scales remains challenging because most investigations have narrow taxonomic, spatial, and temporal scopes. We used organismal data collected through the National Ecological Observatory Network (NEON) at sites across the contiguous United States to evaluate linkages between community stability and biodiversity change for four taxonomic groups: small mammals, ground beetles, fish, and freshwater macroinvertebrates. We defined community stability as constancy of aggregate species' abundance. We quantified change in biodiversity as (1) dissimilarity in community taxonomic and functional composition and species replacement and richness change components of that dissimilarity and (2) change in species' abundance distributions as captured by change in species rank, richness, and evenness. We found that community stability increased with species replacement and with contribution of species replacement to overall dissimilarity for all taxonomic groups, but declined with increasing change in species richness and evenness. This is consistent with the notion that temporal fluctuations in species abundance can help stabilize community properties. We also found that community stability was highest when change in community functional composition was either lower or higher than expected given reshuffling of each community's taxonomic composition. This suggests that long‐term community stability can result from fluctuations of functionally similar species in assemblages with high taxonomic reshuffling. On the contrary, the functional uniqueness of fluctuating species compensates for lower taxonomic reshuffling to drive stabilization of community properties. Our study provides an initial assessment of the relationship between community stability and biodiversity change and illustrates the utility of fine temporal resolution data collected across ecosystems and biomes to understand the general mechanisms underlying biodiversity–stability relationships.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Biotic Interactions Are More Important than Propagule Pressure in Microbial Community Invasions

ABSTRACT Microbial probiotics are intended to improve functions in diverse ecosystems, yet probiotics often fail to establish in a preexisting microbiome. This is a species invasion problem. The relative importance of the two major factors controlling establishment in this context—propagule pressure (inoculation dose and frequency) and biotic interactions (composition of introduced and resident communities)—is unknown. We tested the effect of these factors in driving microbial composition and functioning following 12 microbial community invasions (e.g., introductions of many microbial invaders) in microcosms. Ecosystem functioning over a 30-day postinvasion period was assessed by measuring activity (respiration) and environment modification (dissolved organic carbon abundance). To test the dependence on environmental context, experiments were performed in two resource environments. In both environments, biotic interactions were more important than propagule pressure in driving microbial composition and community function, but the magnitude of effect varied by environment. Successful invaders comprised approximately 8% of the total number of operational taxonomic units (OTUs). Bacteria were better invaders than fungi, with average relative abundances of 7.4% ± 6.8% and 1.5% ± 1.4% of OTUs, respectively. Common bacterial invaders were associated with stress response traits. The most resilient bacterial and fungal families, in other words, those least impacted by invasions, were linked to antimicrobial resistance or production traits. Illuminating the principles that determine community composition and functioning following microbial invasions is key to efficient community engineering. IMPORTANCE With increasing frequency, humans are introducing new microbes into preexisting microbiomes to alter functioning. Example applications include modification of microflora in human guts for better health and those of soil for food security and/or climate management. Probiotic applications are often approached as trial-and-error endeavors and have mixed outcomes. We propose that increased success in microbiome engineering may be achieved with a better understanding of microbial invasions. We conducted a microbial community invasion experiment to test the relative importance of propagule pressure and biotic interactions in driving microbial community composition and ecosystem functioning in microcosms. We found that biotic interactions were more important than propagule pressure in determining the impact of microbial invasions. Furthermore, the principles for community engineering vary among organismal groups (bacteria versus fungi).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Sea cucumber ( Holothuria glaberrima ) intestinal microbiome dataset from Puerto Rico, generated by shotgun sequencing

The sea cucumber (H. glaberrima) is a species found in the shallow waters near coral reefs and seagrass beds in Puerto Rico. To characterize the microbial taxonomic composition and functional profiles present in the sea cucumber, total DNA was obtained from their intestinal system, fosmid libraries constructed, and subsequent sequencing was performed. The diversity profile displayed that the most predominant domain was Bacteria (76.56 %), followed by Viruses (23.24 %) and Archaea (0.04 %). Within the 11 phyla identified, the most abundant was Proteobacteria (73.16 %), followed by Terrabacteria group (3.20 %) and Fibrobacterota, Chlorobiota, Bacteroidota (FCB) superphylum (1.02 %). The most abundant species were Porvidencia rettgeri (21.77 %), Pseudomonas stutzeri (14.78 %), and Alcaligenes faecalis (5.00 %). The functional profile revealed that the most abundant functions are related to transporters, MISC (miscellaneous information systems), organic nitrogen, energy, and carbon utilization. The data collected in this project on the diversity and functional profiles of the intestinal system of the H. glaberrima provided a detailed view of its microbial ecology. These findings may motivate comparative studies aimed at understanding the role of the microbiome in intestinal regeneration.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Hydrogen trapping and storage in the group IVB-VIB transition metal carbides

The transition metal carbides have been known to act as traps for hydrogen in steels as well as potential materials for hydrogen storage. Despite numerous experimental and a few theoretical studies, what impacts hydrogen trapping and storage in the transition metal carbides is not well understood. In this work, we use density functional theory to systematically investigate the bulk trapping and storage capabilities of the transition metal carbides. We specifically examine how trapping and storage changes with the transition metal, from the group IVB to group VIB, carbon concentration, and structure. Our results demonstrate a strong correlation between the trap energy and the number of valence electrons in the transition metal, suggesting that the group IVB transition metal carbides are the best carbides for trapping and storage. Hydrogen preferentially sits at octahedral interstices, e.g., the carbon vacancies, in the structure except in certain cases near the Me 2 C concentration when tetrahedral interstices, devoid of nearest neighbor carbon, can become more favorable. Our results further demonstrate that the lower the carbon concentration, the more hydrogen the transition metal carbide can store. These results demonstrate which carbides will act as the best traps for hydrogen.

08 HYDROGEN↗
DOE OSTI2024

Optimizing iodine adsorption in functionalized metal-organic frameworks via an unprecedented positional isomerism strategy

Porous metal–organic frameworks (MOFs) have emerged as highly promising adsorbents for capturing radioiodine, a predominant fission product released during nuclear fuel reprocessing. However, systematic investigations into the correlation between MOF structure and iodine uptake capacity remain scarce. Here, we present a novel approach to enhance the iodine adsorption capacity of MOFs by optimizing linker functionalization. Using ligand-functionalized thorium-based MOFs as a structural platform, we demonstrate that ortho-amino-substitution near the node of the dicarboxylate linker significantly increases iodine adsorption capacity compared to meta-amino-substitution, where the amino groups are directed away from the node. Specifically, ortho-substituted Th-UiO-68-3,3”-(NH 2 ) 2 exhibits higher iodine uptake capacities than the meta-substituted Th-UiO-68-2,2”-(NH 2 ) 2 via both vapor diffusion-based (2.042 vs. 1.087 g/g) and solution-based (0.841 vs. 0.784 g/g) processes. Notably, the I 2 vapor adsorption capacity (2.042 g/g) of Th-UiO-68-3,3”-(NH 2 ) 2 represents the second highest among all reported Th-MOFs. Pair distribution function (PDF) studies reveal that the superior iodine uptake performance of ortho-functionalized MOFs can be attributed to the reduced steric hindrance of the amino groups compared with the meta-substituted variants. Finally, this research highlights how positional isomerism and its subtle alterations can significantly influence host–guest interactions, extending beyond simple structural considerations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Stochastic renormalization group and gradient flow

A non-perturbative and continuous definition of RG transformations as stochastic processes is proposed, inspired by the observation that the functional RG equations for effective Boltzmann factors may be interpreted as Fokker-Planck equations. The result implies a new approach to Monte Carlo RG that is amenable to lattice simulation. Long-distance correlations of the effective theory are shown to approach gradient-flowed correlations, which are simpler to measure. The Markov property of the stochastic RG transformation implies an RG scaling formula which allows for the measurement of anomalous dimensions when transcribed into gradient flow expectation values.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗