Structure-property relationships in flexible and rigid lignin-derived polyurethane foams: A review
Not provided.
Materials Science↗
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Determining the Structure-Property Relationships of Quasi-Two-Dimensional Semiconductor Nanoplatelets.
We report a theoretical study of CdSe nanoplatelets aimed at identifying the main factors determining their photophysical properties. Using atomic configurations optimized with density functional theory calculations, we computed quasiparticle and exciton binding energies of nanoplatelets with two to seven monolayers. We employed many body perturbation theory at the GW level and solved the Bethe-Salpeter equation to obtain absorption spectra and excitonic properties. Our results, which agree well with recent experiments, were then used to design a model that allows us to disentangle the effects of quantum confinement, strain induced by passivating ligands, and dielectric environment on the electronic properties of nanoplatelets. We found that, for the model to accurately reproduce our first principle results, it is critical to account for surface stress and consider a finite potential barrier and energy-dependent effective masses when describing quantum confinement. Our findings call into question previous assumptions on the validity of an infinite barrier to describe carrier confinement in nanoplatelets, suggesting that it may be possible to optimize interfacial charge transfer and extraction by appropriately choosing passivating ligands. The model developed here is generalizable to core-shell platelets and enables the description of system sizes not yet directly treatable by first-principles calculations.
Greenwood, Arin R.↗
The Relationship between Ionic Conductivity and Solvation Structures of Localized High-Concentration Fluorinated Electrolytes for Lithium-Ion Batteries
Localized high concentration electrolyte (LHCE) combines a diluent with high concentration electrolyte (HCE), offering promising properties. The ions, solvent, and diluent interact to form a complex heterogenous liquid structure, where high salt concentration clusters are embedded in diluent. Optimizing LHCE for desired electrolyte properties like high ionic conductivity, low viscosity, effective solid electrolyte interphase (SEI) formability, within the vast chemical and compositional design space requires deeper understanding and theoretical guidance. For this work, we investigated the structures and conductivity of LHCEs based on a fluorinated solvent with two different diluents at varying concentrations. The 2,2,3,3-tetrafluoropropyl trifluoroacetate (TFPTFA) enters the solvation cluster due to its stronger Li-ion interactions, whereas 1,1,2,2-tetrafuoroethyl 2,2,2-trifuoroethyl ether (TFETFE) enters only at extremely high diluent concentrations. The ionic conductivity increases with decreasing diluent concentrations, with a slope change during cluster percolation. Overall, TFETFE demonstrates higher effectiveness than TFPTFA, forming higher local salt concentration clusters, and resulting in higher ionic conductivity.
cluster chemistry↗
Surprising Relationship between Silicon Anode Calendar Aging and Electrolyte Components in a Localized High-Concentration Electrolyte System
Although localized high-concentration electrolytes (LHCEs) have been shown to improve the calendar lifetime of silicon anodes, the roles of the electrolyte constituents in calendar aging are not well understood. Here, in this work, we utilize a voltage hold protocol and an LHCE with varying molar ratios of lithium bis(fluorosulfonyl)imide (LiFSI), tetramethylene sulfone (TMS), and 1,1,2,2-tetrafluoroethyl-2,2,3,3-tetrafluoropropyl ether (TTE) to probe the component roles during aging. Interestingly, the estimated calendar lifetime and irreversible lithium losses from the V-hold experiments are independent of the electrolyte formulations. Contrarily, the solid electrolyte interphase (SEI) composition depends on the electrolyte formulation. X-ray photoelectron spectroscopy shows that TMS-coordinated species decompose to form insoluble alkanes and lithium hydroxide (LiOH), while lithium fluoride (LiF) originates from the anion-coordination complex. The SEI composition does not appear to play a significant role in the silicon anode passivity, as measured by parasitic current, suggesting that the SEI-electrolyte interactions dictate the calendar aging mechanisms.
Si anode↗
Highly Permeable Perfluorinated Sulfonic Acid Ionomers for Improved Electrochemical Devices: Insights into Structure-Property Relationships
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99 GENERAL AND MISCELLANEOUS↗
The effect of weighted averages when determining the speciation and structure–property relationships of europium( iii ) dipicolinate complexes
Europium( iii ) dipicolinate complexes have been a model system in lanthanide solution chemistry for decades, here it is investigated in unprecedented detail.
Nawrocki, Patrick R.↗
Effects of Fracture Transmissivity Relationship on Repository Performance Characteristics.
Abstract not provided.
Smith, Mariah↗
Evaluation of SWER(Ze) Relationships by Precipitation Imaging Package (PIP) during ICE-POP 2018
Improving estimation of snow water equivalent rate (SWER) from radar reflectivity (Ze), known as a SWER(Ze) relationship, is a priority for NASA’s Global Precipitation Measurement (GPM) mission ground validation program as it is needed to comprehensively validate spaceborne precipitation retrievals. This study investigates the performance of eight operational and four research-based SWER(Ze) relationships utilizing Precipitation Imaging Probe (PIP) observations from the International Collaborative Experiment for Pyeongchang 2018 Olympic and Paralympic Winter Games (ICE-POP 2018) field campaign. During ICE-POP 2018, there were 10 snow events that are classified by synoptic conditions as either cold low or warm low, and a SWER(Ze) relationship is derived for each event. Additionally, a SWER(Ze) relationship is derived for each synoptic classification by merging all events within each class. Two new types of SWER(Ze) relationships are derived from PIP measurements of bulk density and habit classification. These two physically based SWER(Ze) relationships provided superior estimates of SWER when compared to the operational, event-specific, and synoptic SWER(Ze) relationships. For estimates of the event snow water equivalent total, the event-specific, synoptic, and best-performing operational SWER(Ze) relationships outperformed the physically based SWER(Ze) relationship, although the physically based relationships still performed well. This study recommends using the density or habit-based SWER(Ze) relationships for microphysical studies, whereas the other SWER(Ze) relationships are better suited toward hydrologic application.
Ali Tokay↗
Relationships between Cloud Droplet Spectral Relative Dispersion and Entrainment Rate and Their Impacting Factors
Cloud microphysical properties are significantly affected by entrainment and mixing processes. However, it is unclear how the entrainment rate affects the relative dispersion of cloud droplet size distribution. Previously, the relationship between relative dispersion and entrainment rate was found to be positive or negative. To reconcile the contrasting relationships, the Explicit Mixing Parcel Model is used to determine the underlying mechanisms. When evaporation is dominated by small droplets, and the entrained environmental air is further saturated during mixing, the relationship is negative. However, when the evaporation of big droplets is dominant, the relationship is positive. Whether or not the cloud condensation nuclei are considered in the entrained environmental air is a key factor as condensation on the entrained condensation nuclei is the main source of small droplets. However, if cloud condensation nuclei are not entrained, the relationship is positive. If cloud condensation nuclei are entrained, the relationship is dependent on many other factors. High vertical velocity, relative humidity of environmental air, liquid water content, and low droplet number concentration are more likely to cause the negative relationship since new saturation is easier to achieve by evaporation of small droplets. Further, the signs of the relationship are not strongly affected by the turbulence dissipation rate, but the higher dissipation rate causes the positive relationship more significant for a larger entrainment rate. A conceptual model is proposed to reconcile the contrasting relationships. This work enhances the understanding of relative dispersion and lays a foundation for the quantification of entrainment-mixing mechanisms.
54 ENVIRONMENTAL SCIENCES↗
DancePartner: Python Package to Mine Multiomics Relationship Networks from Literature and Databases
A goal of multi-omics experiments is to understand how mechanistic molecular biology is altered between conditions, typically a control group and experimental groups. Oftentimes this involves studying changes in biomolecule relationships (e.g. interactions, metabolic relationships) of several types of biomolecules (e.g. proteins, lipids, metabolites). Though several databases contain relationships between biomolecules, understudied species may have little to no relationship information in databases and thus must be mined from literature. There are several challenges to literature mining, including automated full-text extraction, duplicate biomolecule term collapsing, and implementing complex machine learning tools. To make relationship extraction more accessible to the community, a python package called DancePartner was developed to allow for the extraction of relationships from literature and databases, with functions to map biomolecule synonyms to standardized identifiers and visualize and characterize the resulting multi-omics network. Here, in this study, an example dataset involving Caenorhabditis elegans is presented, where relationships are mined from 1443 publications using DancePartner. These relationships are combined with relationships from KEGG, WikiPathways, UniProt, and LipidMaps, and visualized.
BERT↗
TROPOMI observations allow for robust exploration of the relationship between solar-induced chlorophyll fluorescence and terrestrial gross primary production
Solar-induced chlorophyll fluorescence (SIF) observed by satellites has advanced the monitoring of terrestrial photosynthesis regionally and globally. The relationship between SIF and gross primary production (GPP) at leaf, canopy, and ecosystem scales has received tremendous attention in recent years. It remains controversial whether the SIF-GPP relationship at the ecosystem scale is universal or dependent upon vegetation type. New SIF observations from the TROPOspheric Monitoring Instrument (TROPOMI) with unprecedented high spatial and temporal resolution provide a new opportunity to elucidate the SIF-GPP relationship. Here, we examine the SIF-GPP relationship for seven major vegetation types across the U.S. with TROPOMI SIF and in-situ GPP data for 83 eddy covariance flux sites. We find that TROPOMI SIF shows a strong and consistent relationship with tower-based GPP at both satellite footprint and grid-cell levels. The slope of the SIF-GPP relationship is similar among all the vegetation types except croplands, demonstrating a nearly universal (converging to ~13.5 g C m -2 d -1 /W m -2 μm -1 sr -1) rather than vegetation type-specific SIF-GPP relationship. This confirms that TROPOMI SIF can be used as a proxy for GPP across a wide variety of vegetation types and can also be used to quantify GPP by avoiding uncertainty associated with land cover maps. The C 4 crops have a much higher slope than the C 3 crops, and therefore croplands tend to have a higher slope than C 3 -dominated vegetation types (e.g., forests, shrublands, savannas). We also find that the TROPOMI SIF is well correlated with GPP under normal or wetter conditions, while their relationship becomes weaker under water stress. In conclusion, our TROPOMI-based study could improve our understanding of the SIF-GPP relationship at the ecosystem scale and advance the mapping of GPP globally with SIF observations from space.
54 ENVIRONMENTAL SCIENCES↗
Varying Contributions of Drivers to the Relationship Between Canopy Photosynthesis and Far‐Red Sun‐Induced Fluorescence for Two Maize Sites at Different Temporal Scales
Abstract Sun‐induced fluorescence (SIF) has been found to be strongly correlated with gross primary production (GPP) in a quasi‐linear pattern at the scales beyond leaves. However, the causes of the GPP:SIF relationship deviating from a linear pattern remain unclear. In the current study conducted at two maize sites in Nebraska in 2017 summer growing season, we investigated the relationship between GPP and SIF at 760 nm (F 760 ) at two temporal scales and quantified the contributions of incoming photosynthetically active radiation (PAR in ), fraction of absorbed PAR (fPAR), light use efficiency (LUE), and F 760 yield (F 760,y , defined as F 760 /(PAR in ×fPAR)) to GPP and F 760 variabilities to further understand the linearity and deviations in the GPP:F 760 relationship. We found the following: (1) For individual growth stages when canopy structure and chlorophyll content were stable, GPP and F 760 were strongly controlled by PAR in , while LUE and F 760,y had much lower contributions to the GPP:F 760 relationship; during this period, LUE and F 760,y had either a slightly negative or no clear relationship, which explained some deviations in the GPP:SIF relationship. (2) At the seasonal scale, the contribution of LUE to GPP variability as well as the contribution of F 760,y to F 760 variability increased and was comparable to the contribution of PAR in ; the LUE:F 760,y relationship showed a strong linear relationship, which strengthened the linear GPP:F 760 relationship. Both maize sites showed similar patterns. A framework was applied to estimate LUE at individual stages and as a result, significantly improved the GPP estimation, thus enhancing the SIF potential for inferring photosynthesis.
Miao, Guofang↗
Gravity Degree-Depth Relationship Using Point Mass Spherical Harmonics
Relationships between the degree of a spherical harmonic model of the gravitational field of a body and the depth of a source expressed as a density contrast can be used to study the structure of features. Here, we show that the gravitational acceleration per spherical harmonic degree of a constant density source has an extremum that depends on the depth of the source. Using the spherical harmonics expansion for a point mass source, we use this to derive a degree-depth relationship. Our relationship resembles an earlier one derived by Bowin (1983), with substantial differences at the lower degrees. We also find that a recent relationship derived by Deng et al. (2022) over-estimates the source depth. The relationship that we derive relates spherical harmonic degree n to depth d for a planet of radius R according to d = (1 - e -1/n+1 )R, which simplifies to d = R/(n + 1) for high degrees. We support our new relationship with synthetic models of a density contrast in a planet. We also show how the differences between our relationship and that of Bowin (1983) affect band-filtered gravity, for example when inspecting the upper 100 km of the Moon. Using point masses in our modeling results in an approximate relationship where in reality sources can be deeper than estimated, since any source contributes to all spherical harmonic degrees. The use of the contribution per individual degree however provides an intuitive relationship between spherical harmonic degree and depth that can be used to place relative bounds on source depths or to determine the bounds on spherical harmonic expansions when band-filtering gravity field models.
Geopotential theory↗
Attributing differences of solar-induced chlorophyll fluorescence (SIF)-gross primary production (GPP) relationships between two C4 crops: corn and miscanthus
There remains limited information to characterize the solar-induced chlorophyll fluorescence (SIF)-gross primary production (GPP) relationship in C4 cropping systems. The annual C4 crop corn and perennial C4 crop miscanthus differ in phenology, canopy structure and leaf physiology. Investigating the SIF-GPP relationships in these species could deepen our understanding of SIF-GPP relationships within C4 crops. Using in situ canopy SIF and GPP measurements for both species along with leaf-level measurements, we found considerable differences in the SIF-GPP relationships between corn and miscanthus, with a stronger SIF-GPP relationship and higher slope of SIF-GPP observed in corn compared to miscanthus. These differences were mainly caused by leaf physiology. For miscanthus, high non-photochemical quenching (NPQ) under high light, temperature and water vapor deficit (VPD) conditions caused a large decline of fluorescence yield (Φ F ), which further led to a SIF midday depression and weakened the SIF-GPP relationship. The larger slope in corn than miscanthus was mainly due to its higher GPP in mid-summer, largely attributed to the higher leaf photosynthesis and less NPQ. Furthermore, our results demonstrated variation of the SIF-GPP relationship within C4 crops and highlighted the importance of leaf physiology in determining canopy SIF behaviors and SIF-GPP relationships.
54 ENVIRONMENTAL SCIENCES↗
Identifying and Evaluating the Relationships that Control a Land Surface Model's Hydrological Behavior
The inherent soil moisture-evaporation relationships used in today 's land surface models (LSMs) arguably reflect a lot of guesswork given the lack of contemporaneous evaporation and soil moisture observations at the spatial scales represented by regional and global models. The inherent soil moisture-runoff relationships used in the LSMs are also of uncertain accuracy. Evaluating these relationships is difficult but crucial given that they have a major impact on how the land component contributes to hydrological and meteorological variability within the climate system. The relationships, it turns out, can be examined efficiently and effectively with a simple water balance model framework. The simple water balance model, driven with multi-decadal observations covering the conterminous United States, shows how different prescribed relationships lead to different manifestations of hydrological variability, some of which can be compared directly to observations. Through the testing of a wide suite of relationships, the simple model provides estimates for the underlying relationships that operate in nature and that should be operating in LSMs. We examine the relationships currently used in a number of different LSMs in the context of the simple water balance model results and make recommendations for potential first-order improvements to these LSMs.
Koster, Randal D.↗
Prospective associations among relationship abuse, sexual harassment and bullying in a community sample of sexual minority and exclusively heterosexual youth
ABSTRACT Introduction Sexual minority youth (SMY) are at significantly greater risk for experiencing adolescent relationship abuse (ARA) than exclusively heterosexual youth, yet little is known about the factors that elevate their risks for such abuse. Peer victimization (i.e., bullying, sexual harassment) has been associated with ARA among heterosexual youth. SMY experience higher rates of peer victimization than heterosexual youth, suggesting that it may be a risk factor for ARA among these youth. Using longitudinal data from a community sample of adolescents recruited from the northeastern US, we examined whether sexual identity was associated prospectively with ARA, and whether that relationship would be indirect, and mediated via bullying and sexual harassment at a 12‐month follow‐up. We expected to find higher rates of peer victimization and ARA among SMY than heterosexual youth, and we expected that sexual harassment and bullying would predict subsequent relationship abuse. Methods Adolescents ( N = 800; 58% female; 81% European‐American; 19% SMY) between 13 and 15 years ( M = 14.45, SD = 0.85) completed a web survey at baseline, 6‐months and 12‐months. Results Consistent with prior studies, SMY reported higher rates of bullying, sexual harassment, and relationship abuse than heterosexual youth. SMY who reported sexual harassment at baseline were more likely to report relationship abuse over time. Contrary to our expectations, however, bully victimization did not predict subsequent relationship abuse. Conclusions Sexual harassment can be particularly harmful for SMY because it targets gender and sexual identity at a formative developmental period and puts youth at risk for relationship abuse.
Hequembourg, Amy L.↗
Can upscaling ground nadir SIF to eddy covariance footprint improve the relationship between SIF and GPP in croplands?
Ground solar-induced chlorophyll fluorescence (SIF) is important for the mechanistic understanding of the dynamics of vegetation gross primary production (GPP) at fine spatiotemporal scales. However, eddy covariance (EC) observations generally cover larger footprint areas than ground SIF observations (a bare fiber with nadir), and this footprint mismatch between nadir SIF and GPP could complicate the canopy SIF-GPP relationships. Here, we upscaled nadir SIF observations to EC footprint and investigated the change in SIF-GPP relationships after the upscaling in cropland. We included 13 site-years data in our study, with seven site-years corn, four site-years soybeans, and two site-years miscanthus, all located in the US Corn Belt. All sites’ crop nadir SIF observations collected from the automated FluoSpec2 system (a hemispheric-nadir system) were upscaled to the GPP footprint-based SIF using vegetation indices (VIs) calculated from high spatiotemporal satellite reflectance data. We found that SIF-GPP relationships were not substantially changed after upscaling nadir SIF to GPP footprint at our crop sites planted with corn, soybean, and miscanthus, with R 2 change after the upscaling ranging from -0.007 to 0.051 and root mean square error (RMSE) difference from -0.658 to 0.095 umol m –2 s –1 relative to original nadir SIF-GPP relationships across all the site-years. The variation of the SIF-GPP relationship within each species across different site-years was similar between the original nadir SIF and upscaled SIF. Different VIs, EC footprint models, and satellite data led to marginal differences in the SIF-GPP relationships when upscaling nadir SIF to EC footprint. Furthermore, our study provided a methodological framework to correct this spatial mismatch between ground nadir SIF and GPP observations for croplands and potentially for other ecosystems. Our results also demonstrated that the spatial mismatch between ground nadir SIF and GPP might not significantly affect the SIF-GPP relationship in cropland that are largely homogeneous.
54 ENVIRONMENTAL SCIENCES↗
Informing Robust Functional Relationship Benchmarks: An Evaluation of the Temperature Sensitivity of Ecosystem Respiration Across the Arctic-Boreal Region
During land model development, simulated carbon dynamics are often benchmarked against observational data sets to evaluate model performance. Functional relationship benchmarks are the relationship between a driving variable (e.g., temperature) and a response variable (e.g., ecosystem respiration) and are a promising tool for assessing model performance by evaluating modeled sensitivities to changing environmental conditions. However, observed functional relationships can be influenced by choices made during data collection and throughout the benchmarking process, impacting the inferred skill of land models. To avoid misrepresenting a model's true performance, it is necessary to systematically evaluate best practices when constructing functional relationship benchmarks. We developed a set of guidelines for constructing functional relationship benchmarks, considering the choice of data set, number of daily observations, temporal extent, and temporal resolution across Alaska and Canada over a 20-year period from 2001 to 2020. The temperature sensitivity of ecosystem respiration from observations, evaluated through an apparent Q 10 , is highly variable both spatially and as a result of the data processing approach applied in the benchmark formation. When benchmarking 13 models from the Warming Permafrost Model Intercomparison Project (WrPMIP), the range in inferred model skill is substantially impacted by the choices applied in constructing functional relationship benchmarks. The inferred performance of a given model is most sensitive to the number of daily observations and temporal extent, followed by choice of benchmark data set and temporal averaging. Results from this analysis can guide the development of consistent and robust functional relationships for future model evaluation studies.
Poe, Jeralyn [Northern Arizona University, Flagsta↗