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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Application of Numerical Atmospheric Models

In this study, a numerical modeling framework for simulating extreme storm events was established using the Weather Research and Forecasting (WRF) model. Such a framework is necessary for the derivation of engineering parameters such as probable maximum precipitation that are the cornerstone of large water-management infrastructure design. Here, this framework was built based on a heavy storm that occurred in Nashville, Tennessee (U.S.), in 2010, and verified using two other extreme storms. To achieve the optimal setup, several combinations of model resolutions, initial/boundary conditions (IC/BC), cloud microphysics, and cumulus parameterization schemes were evaluated using multiple metrics of precipitation characteristics. The evaluation suggests that WRF is most sensitive to the IC/BC option. Simulation generally benefits from finer resolutions up to 5 km. At the 15 km level, NCEP2 IC/BC produces better results, whereas NAM IC/BC performs best at the 5 km level. The recommended model configuration from this study is: NAM or NCEP2 IC/BC (depending on data availability), 15 km or 15–5 km nested grids, Morrison microphysics, and Kain-Fritsch cumulus schemes. Validation of the optimal framework suggests that these options are good starting choices for modeling extreme events similar to the test cases. This optimal framework is proposed in response to emerging engineering demands of extreme storm event forecasting and analyses for design, operations, and risk assessment of large water infrastructures.

Chen, Xiaodong↗
NASA NTRS2021

The Dark Energy Survey Supernova Programme: Modelling Selection Efficiency and Observed Core-collapse Supernova Contamination

The analysis of current and future cosmological surveys of Type Ia supernovae (SNe Ia) at high redshift depends on the accuratephotometric classification of the SN events detected. Generating realistic simulations of photometric SN surveys constitutes anessential step for training and testing photometric classification algorithms, and for correcting biases introduced by selectioneffects and contamination arising from core-collapse SNe in the photometric SN Ia samples. We use published SN time-seriesspectrophotometric templates, rates, luminosity functions, and empirical relationships between SNe and their host galaxies toconstruct a framework for simulating photometric SN surveys. We present this framework in the context of the Dark EnergySurvey (DES) 5-yr photometric SN sample, comparing our simulations of DES with the observed DES transient populations.We demonstrate excellent agreement in many distributions, including Hubble residuals, between our simulations and data.We estimate the core collapse fraction expected in the DES SN sample after selection requirements are applied and beforephotometric classification. After testing different modelling choices and astrophysical assumptions underlying our simulation,we find that the predicted contamination varies from 7.2 to 11.7 per cent, with an average of 8.8 per cent and an r.m.s. of 1.1 percent. Our simulations are the first to reproduce the observed photometric SN and host galaxy properties in high-redshift surveyswithout fine-tuning the input parameters. The simulation methods presented here will be a critical component of the cosmologyanalysis of the DES photometric SN Ia sample: correcting for biases arising from contamination, and evaluating the associatedsystematic uncertainty.

M Vincenzi↗
DOE OSTI2023

A hydrogeophysical framework to assess infiltration during a simulated ecosystem-scale flooding experiment

This study presents a framework to quantify changes in soil saturation in response to flooding caused by extreme hydrologic perturbation on coastal ecosystems at the interfaces and transition between terrestrial and aquatic systems. Subsurface heterogeneity limits the use of in situ measurements to quantify subsurface flow during flooding due to the spatial discontinuity in the measured data. While geophysical methods, including time-lapse electrical resistivity imaging (ERI), are increasingly used to monitor soil hydrological processes, their abilities to parameterize flow models have been underutilized. This study combines background ERI, ground penetrating radar (GPR), time-lapse ERI, soil characterization, and a numerical flow model developed using an Advanced Terrestrial Simulator (ATS) code to quantify the infiltration pathway and describe the hydrological dynamics during a simulated flooding experiment. We assessed the use of two conceptual models developed using [1] ERI and GPR data that described the stratigraphic distribution, and time-lapse ERI that mapped permeability contrast, and [2] information from a national soil database for capturing changes in saturation. Combining the ERI and GPR results with soil core data revealed the stratigraphic heterogeneity at the site with a silty clay layer from 1 to 2 m between an overlying loamy topsoil and an underlying saturated silty sand. This silty clay layer could restrict deep infiltration. The time-lapse ERI showed up to a 35% decrease in resistivity, which correlated with soil moisture data (R 2 value > 0.53) and revealed preferential infiltration zones used to inform the flow model. Numerical simulation results from both the geophysics- and soil database-informed models quantified changes in soil saturation with calculated soil moistures that agreed with field data. The geophysics-informed model captured more of the system’s variability, reflective of shallow subsurface heterogeneities. The framework presented will serve as a precursor for a robust ecohydrological model that can describe the impacts of extreme events induced by climate change on coastal ecosystems.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2017

Integrating Growth Stage Deficit Irrigation into a Process Based Crop Model

Current rates of agricultural water use are unsustainable in many regions, creating an urgent need to identify improved irrigation strategies for water limited areas. Crop models can be used to quantify plant water requirements, predict the impact of water shortages on yield, and calculate water productivity (WP) to link water availability and crop yields for economic analyses. Many simulations of crop growth and development, especially in regional and global assessments, rely on automatic irrigation algorithms to estimate irrigation dates and amounts. However, these algorithms are not well suited for water limited regions because they have simplistic irrigation rules, such as a single soil-moisture based threshold, and assume unlimited water. To address this constraint, a new modeling framework to simulate agricultural production in water limited areas was developed. The framework consists of a new automatic irrigation algorithm for the simulation of growth stage based deficit irrigation under limited seasonal water availability; and optimization of growth stage specific parameters. The new automatic irrigation algorithm was used to simulate maize and soybean in Gainesville, Florida, and first used to evaluate the sensitivity of maize and soybean simulations to irrigation at different growth stages and then to test the hypothesis that water productivity calculated using simplistic irrigation rules underestimates WP. In the first experiment, the effect of irrigating at specific growth stages on yield and irrigation water use efficiency (IWUE) in maize and soybean was evaluated. In the reproductive stages, IWUE tended to be higher than in the vegetative stages (e.g. IWUE was 18% higher than the well watered treatment when irrigating only during R3 in soybean), and when rainfall events were less frequent. In the second experiment, water productivity (WP) was significantly greater with optimized irrigation schedules compared to non-optimized irrigation schedules in water restricted scenarios. For example, the mean WP across 38 years of maize production was 1.1 kg/cu m for non-optimized irrigation schedules with 50 mm of seasonal available water and 2.1 kg/cu m optimized ion schedules, a 91% improvement in WP with optimized irrigation schedules. The framework described in this work could be used to estimate WP for regional to global assessments, as well as derive location specific irrigation guidance.

crop model↗
DOE OSTI2017

MOOSE Framework Speed and Memory Optimizations

The Multiphysics Object Oriented Simulation Environment (MOOSE) framework has been developed to solve a variety of complex simulations ranging from groundwater flows to full reactor simulations. MOOSE excels at solving fully-implicit, fully-coupled, highly nonlinear models using the Jacobian Free Newton-Krylov (JFNK) method relying on years of expertise in several dependent packages including PETSc, libMesh, Hypre and many others. The modular design of MOOSE enables the rapid development of new physics models that can be coupled with relative ease within the framework for building up simulations of different levels of complexity. With the ongoing adoption of MOOSE to new application areas along with streamlining of existing simulations, the priorities must be adjusted to include code optimizations. This includes both execution speed and the memory footprint of MOOSE-based simulations. These two categories can be further broken down into ''micro-optimizations'' or source code optimizations and algorithmic optimizations where source code is restructured to accomplish the same tasks through a more efficient means. However, before any code optimizations can occur, one must have robust way of measuring these critical simulation properties to identify the best candidates for optimizations along with having a way to identify the effectiveness of proposed optimizations to the framework. This report discusses the preliminary work towards the implementation of a robust execution baseline of the framework and derivative applications under a variety of different simulations. In addition, several potential optimization target areas in both the MOOSE framework and dependent libraries have been identified. An implementation strategy and potential benefits are discussed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

The Dark Energy Survey supernova programme: modelling selection efficiency and observed core-collapse supernova contamination

ABSTRACT The analysis of current and future cosmological surveys of Type Ia supernovae (SNe Ia) at high redshift depends on the accurate photometric classification of the SN events detected. Generating realistic simulations of photometric SN surveys constitutes an essential step for training and testing photometric classification algorithms, and for correcting biases introduced by selection effects and contamination arising from core-collapse SNe in the photometric SN Ia samples. We use published SN time-series spectrophotometric templates, rates, luminosity functions, and empirical relationships between SNe and their host galaxies to construct a framework for simulating photometric SN surveys. We present this framework in the context of the Dark Energy Survey (DES) 5-yr photometric SN sample, comparing our simulations of DES with the observed DES transient populations. We demonstrate excellent agreement in many distributions, including Hubble residuals, between our simulations and data. We estimate the core collapse fraction expected in the DES SN sample after selection requirements are applied and before photometric classification. After testing different modelling choices and astrophysical assumptions underlying our simulation, we find that the predicted contamination varies from 7.2 to 11.7 per cent, with an average of 8.8 per cent and an r.m.s. of 1.1 per cent. Our simulations are the first to reproduce the observed photometric SN and host galaxy properties in high-redshift surveys without fine-tuning the input parameters. The simulation methods presented here will be a critical component of the cosmology analysis of the DES photometric SN Ia sample: correcting for biases arising from contamination, and evaluating the associated systematic uncertainty.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Facility Modeling Capability Demonstration Summary Report

A joint effort has been initiated by Los Alamos National Laboratory (LANL), Oak Ridge National Laboratory (ORNL), Savanah River National Laboratory (SRNL), Pacific Northwest National Laboratory (PNNL), sponsored by the National Nuclear Security Administration’s (NNSA’s) office of Proliferation Detection, to develop and validate a flexible framework for simulating effluents and emissions from spent fuel reprocessing facilities. These effluents and emissions can be measured by various on-site and/or off-site means, and then the inverse problem can ideally be solved through modeling and simulation to estimate characteristics of facility operation such as the nuclear material production rate. The flexible framework called Facility Modeling Toolkit focused on the forward modeling of PUREX reprocessing facility operating conditions from fuel storage and chopping to effluent and emission measurements.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Calibration and Commissioning of the LSST

Understanding the nature of dark energy and dark matter remains one of the fundamental questions in physics today; impacting our understanding of particle physics, cosmology, and possibly theories of gravity. Given the scale and complexity of the next generation of cosmology experiments (e.g., the Rubin Observatory, the Euclid satellite mission, and the Roman space telescope) we are entering an era where statistical noise no longer determines the accuracy to which we can measure cosmological parameters. Our ability to control and correct for systematics will ultimately determine the scientific impact of these experiments. This award addressed the challenge of how we determine what limits the accuracy of our cosmological measures, what techniques are appropriate for measuring and calibrating the properties of galaxies to best constrain cosmological models, how to develop statistical techniques that are insensitive to systematic errors, and how to optimize survey strategies in order to minimize systematics while maximizing the speed at which an experiment can achieve its science objectives. In this final technical report for award DE-SC0011635 we describe a set of open-source frameworks that simulate the characteristics and properties of current and planned cosmology surveys and the application of these frameworks to the development of new methodologies for estimating the properties and distances to galaxies that are robust to noisy and incomplete data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

OpenAWSEM with Open3SPN2: A fast, flexible, and accessible framework for large-scale coarse-grained biomolecular simulations

We present OpenAWSEM and Open3SPN2, new cross-compatible implementations of coarse-grained models for protein (AWSEM) and DNA (3SPN2) molecular dynamics simulations within the OpenMM framework. These new implementations retain the chemical accuracy and intrinsic efficiency of the original models while adding GPU acceleration and the ease of forcefield modification provided by OpenMM’s Custom Forces software framework. By utilizing GPUs, we achieve around a 30-fold speedup in protein and protein-DNA simulations over the existing LAMMPS-based implementations running on a single CPU core. We showcase the benefits of OpenMM’s Custom Forces framework by devising and implementing two new potentials that allow us to address important aspects of protein folding and structure prediction and by testing the ability of the combined OpenAWSEM and Open3SPN2 to model protein-DNA binding. The first potential is used to describe the changes in effective interactions that occur as a protein becomes partially buried in a membrane. We also introduced an interaction to describe proteins with multiple disulfide bonds. Using simple pairwise disulfide bonding terms results in unphysical clustering of cysteine residues, posing a problem when simulating the folding of proteins with many cysteines. We now can computationally reproduce Anfinsen’s early Nobel prize winning experiments by using OpenMM’s Custom Forces framework to introduce a multi-body disulfide bonding term that prevents unphysical clustering. Our protein-DNA simulations show that the binding landscape is funneled towards structures that are quite similar to those found using experiments. In summary, this paper provides a simulation tool for the molecular biophysics community that is both easy to use and sufficiently efficient to simulate large proteins and large protein-DNA systems that are central to many cellular processes. These codes should facilitate the interplay between molecular simulations and cellular studies, which have been hampered by the large mismatch between the time and length scales accessible to molecular simulations and those relevant to cell biology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Quantitative Simulations of Siloxane Adsorption in Metal–Organic Frameworks

We present a transferable force field (FF) for simulating the bulk properties of linear and cyclic siloxanes and the adsorption of these species in metal–organic frameworks (MOFs). Unlike previous FFs for siloxanes, our FF accurately reproduces the vapor–liquid equilibria of each species in the bulk phase. The quality of our FF combined with the Universal Force Field using standard Lorentz–Berthelot combining rules for MOF atoms was assessed in a wide range of MOFs without open metal sites, showing good agreement with dispersion-corrected density functional theory calculations. Predictions with this FF show good agreement with the limited experimental data for siloxane adsorption in MOFs that is available. As an example of using the FF to predict adsorption properties in MOFs, we present simulations examining entropy effects in binary linear and cyclic siloxane mixture coadsorption in the large-pore MOF with structure code FOTNIN.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Simulating Thermoelectric Devices Using the MOOSE Framework

Thermoelectric generators (TEG) are devices that generate energy by converting heat into electricity or provide cooling via the Peltier effect. This feature of thermoelectric devices originates from the Seebeck, Peltier, Thomson, and Joule heating effects. TEGs can be applied in energy and thermal management systems such as waste heat recovery and refrigeration, respectively. Thermoelectric device design is influenced by the material selection and the device's geometry operating conditions. Therefore, predicting, verifying, and validating thermoelectric device performance using simulations tools is essential to deploying thermoelectric devices in industry. The Multiphysics Object-Oriented Simulation Environment (MOOSE) Framework is an open-source simulation tool capable of modeling simple to complex systems. In this work, we demonstrate MOOSE's thermoelectric device modeling capabilities by simulating a unicouple, module, and exhaust gas recovery system. The Seebeck, Peltier, Thomson, and Joule heating physics are implemented into MOOSE. The MOOSE thermoelectric physics were thoroughly verified and validated using published COMSOL® results and experimental data. In addition, thermoelectric modules were integrated into an exhaust gas recovery system using the MOOSE MultiApp function as a demonstration of the model's ability. The verification and validation results and exhaust gas heat recovery system showcases MOOSE's capability to model thermoelectric devices and integrate these devices into practical energy systems.

42 - ENGINEERING↗
NASA NTRS2017

Representing Water Scarcity in Future Agricultural Assessments

Globally, irrigated agriculture is both essential for food production and the largest user of water. A major challenge for hydrologic and agricultural research communities is assessing the sustainability of irrigated croplands under climate variability and change. Simulations of irrigated croplands generally lack key interactions between water supply, water distribution, and agricultural water demand. In this article, we explore the critical interface between water resources and agriculture by motivating, developing, and illustrating the application of an integrated modeling framework to advance simulations of irrigated croplands. We motivate the framework by examining historical dynamics of irrigation water withdrawals in the United States and quantitatively reviewing previous modeling studies of irrigated croplands with a focus on representations of water supply, agricultural water demand, and impacts on crop yields when water demand exceeds water supply. We then describe the integrated modeling framework for simulating irrigated croplands, which links trends and scenarios with water supply, water allocation, and agricultural water demand. Finally, we provide examples of efforts that leverage the framework to improve simulations of irrigated croplands as well as identify opportunities for interventions that increase agricultural productivity, resiliency, and sustainability.

Irrigated Agriculture; Crop Model; Hydrologic Mode↗
DOE OSTI2022

Asynchronous Reciprocal Coupling of Martini 2.2 Coarse-Grained and CHARMM36 All-Atom Simulations in an Automated Multiscale Framework

The appeal of multiscale modeling approaches is predicated on the promise of combinatorial synergy. However, this promise can only be realized when distinct scales are combined with reciprocal consistency. Here, we consider multiscale molecular dynamics (MD) simulations that combine the accuracy and macromolecular flexibility accessible to fixed-charge all-atom (AA) representations with the sampling speed accessible to reductive, coarse-grained (CG) representations. AA-to-CG conversions are relatively straightforward because deterministic routines with unique outcomes are achievable. Conversely, CG-to-AA conversions have many solutions due to a surge in the number of degrees of freedom. While automated tools for biomolecular CG-to-AA transformation exist, we find that one popular option, called Backward, is prone to stochastic failure and the AA models that it does generate frequently have compromised protein structure and incorrect stereochemistry. Although these shortcomings can likely be circumvented by human intervention in isolated instances, automated multiscale coupling requires reliable and robust scale conversion. In this work, we detail an extension to Multiscale Machine-learned Modeling Infrastructure (MuMMI), including an improved CG-to-AA conversion tool called sinceCG. This tool is reliable (~98% weakly correlated repeat success rate), automatable (no unrecoverable hangs), and yields AA models that generally preserve protein secondary structure and maintain correct stereochemistry. We describe how the MuMMI framework identifies CG system configurations of interest, converts them to AA representations, and simulates them at the AA scale while on-the-fly analyses provide feedback to update CG parameters. Application to systems containing the peripheral membrane protein RAS and proximal components of RAF kinase on complex eight-component lipid bilayers with ~1.5 million atoms is discussed in the context of MuMMI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

High-throughput screening of tribological properties of monolayer films using molecular dynamics and machine learning

Monolayer films have shown promise as a lubricating layer to reduce friction and wear of mechanical devices with separations on the nanoscale. These films have a vast design space with many tunable properties that can affect their tribological effectiveness. For example, terminal group chemistry, film composition, and backbone chemistry can all lead to films with significantly different tribological properties. This design space, however, is very difficult to explore without a combinatorial approach and an automatable, reproducible, and extensible workflow to screen for promising candidate films. Here, using the Molecular Simulation Design Framework (MoSDeF), a combinatorial screening study was performed to explore 9747 unique monolayer films (116 964 total simulations) and a machine learning (ML) model using a random forest regressor, an ensemble learning technique, to explore the role of terminal group chemistry and its effect on tribological effectiveness. The most promising films were found to contain small terminal groups such as cyano and ethylene. The ML model was subsequently applied to screen terminal group candidates identified from the ChEMBL small molecule library. Approximately 193 131 unique film candidates were screened with approximately a five order of magnitude speed-up in analysis compared to simulation alone. The ML model was thus able to be used as a predictive tool to greatly speed up the initial screening of promising candidate films for future simulation studies, suggesting that computational screening in combination with ML can greatly increase the throughput in combinatorial approaches to generate in silico data and then train ML models in a controlled, self-consistent fashion.

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

A generative artificial intelligence framework for long-time plasma turbulence simulations

Generative deep learning techniques are employed in a novel framework for the construction of surrogate models capturing the spatiotemporal dynamics of 2D plasma turbulence. The proposed Generative Artificial Intelligence Turbulence (GAIT) framework enables the acceleration of turbulence simulations for long-time transport studies. GAIT leverages a convolutional variational auto-encoder and a recurrent neural network to generate new turbulence data from existing simulations, extending the time horizon of transport studies with minimal computational cost. The application of the GAIT framework to plasma turbulence using the Hasegawa–Wakatani (HW) model is presented, evaluating its performance via various analyses. Very good agreement is found between the GAIT and the HW models in the spatiotemporal Fourier and Proper Orthogonal Decomposition spectra, the flow topology characterized by the Okubo–Weiss parameter, and the time autocorrelation function of turbulent fluctuations. Excellent agreement has also been obtained in the probability distribution function of particle displacements and the effective turbulent diffusivity. In-depth analyses of the latent space of turbulent states, choice of hyperparameters and alternative deep learning models for the time prediction are presented. Our results highlight the potential of Artificial Intelligence-based surrogate models to overcome the computational challenges in turbulence simulation, which can be extended to other situations such as geophysical fluid dynamics.

Artificial intelligence↗
NASA NTRS2022

Framework for Estimating Performance and Associated Uncertainty for Modified Aircraft Configurations

Flight testing has been the historical standard for determining aircraft airworthiness - however, increases in the cost of flight testing and the accuracy of inexpensive CFD promote certification by analysis to reduce or replace flight testing. A framework is introduced to predict the performance in the special case of a modification to an existing, previously certified aircraft. This framework uses a combination of existing flight test or high fidelity data of the original aircraft as well as lower fidelity data of the original and modified configurations. Two methods are presented which estimate the model form uncertainty of the modified configuration, which is then used to conduct non-deterministic simulations. The framework is applied to an example aircraft system with simulated flight test data to demonstrate the ability to predict the performance and associated uncertainty of modified aircraft configurations. However, it is important that the models and methods used are applicable and accurate throughout the intended use domain. The factors and limitations of the framework are explored to determine the range of applicability of the framework. The effects of these factors on the performance and uncertainty results are demonstrated using the example aircraft system. The framework is then applied to NASA’s X-57 Maxwell and each of its modifications. The estimated performance and associated uncertainties are then compared to the airworthiness criteria to evaluate the potential of the framework as a component to the certification by analysis process.

Uncertainty Quantification↗
DOE OSTI2025

Characterizing leaf-scale fluorescence with spectral invariants

Sun-induced chlorophyll fluorescence (SIF) is increasingly recognized as a non-destructive probe for tracking terrestrial photosynthesis. Emerging developments in spectral invariants theory provide an innovative and efficient approach for representing SIF radiative transfer processes at the canopy scale. However, modeling leaf-scale fluorescence based on the spectral invariants properties (SIP) remains underexplored. In this study, the spectral invariants theory is employed for the first time to model the leaf-scale total, backward and forward fluorescence (leaf-SIP SIF). The leaf-SIP SIF model separates the leaf-scale radiative transfer process into two distinct components: the wavelength-dependent one associated with leaf biochemical properties, and the wavelength-independent component linked to leaf structural characteristics. The leaf structure-related effects are characterized by two spectrally invariant parameters: the photon recollision probability (p) and the scattering asymmetry parameter (q), which are parameterized using the directly measurable leaf dry matter. Evaluation against field measurements shows that the proposed leaf-SIP SIF model has a good performance, with coefficient of determination (R 2 ) of 0.89, 0.89, 0.90 and root mean squared errors (RMSE) of 1.28, 0.69, 0.74 Wm -2 µm -1 sr -1 , respectively for the total, backward, and forward fluorescence (660–800 nm). The leaf-SIP SIF model with a more concise formulation demonstrates comparable performance with the widely used Fluspect model. Further, the leaf-SIP SIF model provides a simple and efficient approach for simulating leaf-scale fluorescence, with the potential to be integrated into a unified SIP-based model framework for simulating the radiative transfer processes across the soil-leaf-canopy-atmosphere continuum.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Olsalazine-Based Metal–Organic Frameworks as Biocompatible Platforms for H 2 Adsorption and Drug Delivery

The drug olsalazine (H4olz) was employed as a ligand to synthesize a new series of mesoporous metal–organic frameworks that are expanded analogues of the well-known M2(dobdc) materials (dobdc4– = 2,5-dioxido-1,4-benzenedicarboxylate; M-MOF-74). The M2(olz) frameworks (M = Mg, Fe, Co, Ni, and Zn) exhibit high surface areas with large hexagonal pore apertures that are approximately 27 Å in diameter. Variable temperature H2 adsorption isotherms revealed strong adsorption at the open metal sites, and in situ infrared spectroscopy experiments on Mg2(olz) and Ni2(olz) were used to determine site-specific H2 binding enthalpies. In addition to its capabilities for gas sorption, the highly biocompatible Mg2(olz) framework was also evaluated as a platform for the delivery of olsalazine and other encapsulated therapeutics. The Mg2(olz) material (86 wt % olsalazine) was shown to release the therapeutic linker through dissolution of the framework under simulated physiological conditions. Furthermore, Mg2(olz) was used to encapsulate phenethylamine (PEA), a model drug for a broad class of bioactive compounds. Under simulated physiological conditions, Mg2(olz)(PEA)2 disassembled to release PEA from the pores and olsalazine from the framework itself, demonstrating that multiple therapeutic components can be delivered together at different rates. The low toxicity, high surface areas, and coordinatively unsaturated metal sites make these M2(olz) materials promising for a range of potential applications, including drug delivery in the treatment of gastrointestinal diseases.

Levine, Dana J.↗