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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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DOE OSTI2024

A data-driven multiscale model for reactive wetting simulations

Here, we describe a data-driven, multiscale technique to model reactive wetting of a silver–aluminum alloy on a Kovar™ (Fe-Ni-Co alloy) surface. We employ molecular dynamics simulations to elucidate the dependence of surface tension and wetting angle on the drop’s composition and temperature. A design of computational experiments is used to efficiently generate training data of surface tension and wetting angle from a limited number of molecular dynamics simulations. The simulation results are used to parameterize models of the material’s wetting properties and compute the uncertainty in the models due to limited data. The data-driven models are incorporated into an engineering-scale (continuum) model of a silver–aluminum sessile drop on a Kovar™ substrate. Model predictions of the wetting angle are compared with experiments of pure silver spreading on Kovar™ to quantify the model-form errors introduced by the limited training data versus the simplifications inherent in the molecular dynamics simulations. The paper presents innovations in the determination of “convergence” of noisy MD simulations before they are used to extract the wetting angle and surface tension, and the construction of their models which approximate physio-chemical processes that are left unresolved by the engineering-scale model. Together, these constitute a multiscale approach that integrates molecular-scale information into continuum scale models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Model-based dose calculations for COMS eye plaque brachytherapy using an anatomically realistic eye phantom

Purpose : To investigate the effects of the composition and geometry of ocular media and tissues surrounding the eye on dose distributions for COMS eye plaque brachytherapy with{sup 125}I, {sup 103}Pd, or {sup 131}Cs seeds, and to investigate doses to ocular structures. Methods : An anatomically and compositionally realistic voxelized eye model with a medial tumor is developed based on a literature review. Mass energy absorption and attenuation coefficients for ocular media are calculated. Radiation transport and dose deposition are simulated using the EGSnrc Monte Carlo user-code BrachyDose for a fully loaded COMS eye plaque within a water phantom and our full eye model for the three radionuclides. A TG-43 simulation with the same seed configuration in a water phantom neglecting the plaque and interseed effects is also performed. The impact on dose distributions of varying tumor position, as well as tumor and surrounding tissue media is investigated. Each simulation and radionuclide is compared using isodose contours, dose volume histograms for the lens and tumor, maximum, minimum, and average doses to structures of interest, and doses to voxels of interest within the eye. Results : Mass energy absorption and attenuation coefficients of the ocular media differ from those of water by as much as 12% within the 20–30 keV photon energy range. For all radionuclides studied, average doses to the tumor and lens regions in the full eye model differ from those for the plaque in water by 8%–10% and 13%–14%, respectively; the average doses to the tumor and lens regions differ between the full eye model and the TG-43 simulation by 2%–17% and 29%–34%, respectively. Replacing the surrounding tissues in the eye model with water increases the maximum and average doses to the lens by 2% and 3%, respectively. Substituting the tumor medium in the eye model for water, soft tissue, or an alternate melanoma composition affects tumor dose compared to the default eye model simulation by up to 16%. In the full eye model simulations, the average dose to the lens is larger by 7%–9% than the dose to the center of the lens, and the maximum dose to the optic nerve is 17%–22% higher than the dose to the optic disk for all radionuclides. In general, when normalized to the same prescription dose at the tumor apex, doses delivered to all structures of interest in the full eye model are lowest for{sup 103}Pd and highest for {sup 131}Cs, except for the tumor where the average dose is highest for {sup 103}Pd and lowest for {sup 131}Cs. Conclusions : The eye is not radiologically water-equivalent, as doses from simulations of the plaque in the full eye model differ considerably from doses for the plaque in a water phantom and from simulated TG-43 calculated doses. This demonstrates the importance of model-based dose calculations for eye plaque brachytherapy, for which accurate elemental compositions of ocular media are necessary.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2022

Closing the loop between microstructure and charge transport in conjugated polymers by combining microscopy and simulation

A grand challenge in materials science is to identify the impact of molecular composition and structure across a range of length scales on macroscopic properties. We demonstrate a unified experimental–theoretical framework that coordinates experimental measurements of mesoscale structure with molecular-level physical modeling to bridge multiple scales of physical behavior. Here we apply this framework to understand charge transport in a semiconducting polymer. Spatially-resolved nanodiffraction in a transmission electron microscope is combined with a self-consistent framework of the polymer chain statistics to yield a detailed picture of the polymer microstructure ranging from the molecular to device relevant scale. Using these data as inputs for charge transport calculations, the combined multiscale approach highlights the underrepresented role of defects in existing transport models. Short-range transport is shown to be more chaotic than is often pictured, with the drift velocity accounting for a small portion of overall charge motion. Local transport is sensitive to the alignment and geometry of polymer chains. At longer length scales, large domains and gradual grain boundaries funnel charges preferentially to certain regions, creating inhomogeneous charge distributions. While alignment generally improves mobility, these funneling effects negatively impact mobility. The microstructure is modified in silico to explore possible design rules, showing chain stiffness and alignment to be beneficial while local homogeneity has no positive effect. This combined approach creates a flexible and extensible pipeline for analyzing multiscale functional properties and a general strategy for extending the accesible length scales of experimental and theoretical probes by harnessing their combined strengths.

42 ENGINEERING↗
DOE OSTI2015

Rouse mode analysis of chain relaxation in polymer nanocomposites

Large-scale molecular dynamics simulations are used to study the internal relaxations of chains in nanoparticle (NP)/polymer composites. We examine the Rouse modes of the chains, a quantity that is closest in spirit to the self-intermediate scattering function, typically determined in an (incoherent) inelastic neutron scattering experiment. Our simulations show that for weakly interacting mixtures of NPs and polymers, the effective monomeric relaxation rates are faster than in a neat melt when the NPs are smaller than the entanglement mesh size. In this case, the NPs serve to reduce both the monomeric friction and the entanglements in the polymer melt, as in the case of a polymer–solvent system. However, for NPs larger than half the entanglement mesh size, the effective monomer relaxation is essentially unaffected for low NP concentrations. Even in this case, we observe a strong reduction in chain entanglements for larger NP loadings. Furthermore, the role of NPs is to always reduce the number of entanglements, with this effect only becoming pronounced for small NPs or for high concentrations of large NPs. Our studies of the relaxation of single chains resonate with recent neutron spin echo (NSE) experiments, which deduce a similar entanglement dilution effect.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Precipitation-site competition in duplex stainless steels: Cu clusters vs spinodal decomposition interfaces as nucleation sites during thermal aging

Competing microstructural evolution mechanisms can exist simultaneously when duplex stainless steels are operating for several decades in a high temperature service environment. Such competition between different microstructural evolution pathways can be difficult to ascertain using simple model alloy systems necessitating detailed structural and compositional analysis of phase transformation mechanisms in complex alloys Thus, in this study duplex stainless steels with complex but well understood chemistries were used to investigate the relative importance of different heterogeneous nucleation sites – specifically spinodal decomposition and Cu clustering – on precipitation of Ni-Si-Mn particles during long term thermal aging. Precipitation of Ni-Si-Mn particles in duplex stainless steels and ferritic steels during thermal aging and irradiation is known to have profound effect on mechanical properties. Using duplex stainless steels with custom modified compositions along with atom probe tomography characterization and first-passage kinetic Monte Carlo (FPKMC) simulations it is revealed that while the interface between Cr and Fe formed during spinodal decomposition can be a pathway for diffusion of Ni, Si, Mn, and Cu, it is not a site that encourages precipitation of Ni-Si-Mn rich particles. Instead, the presence of a higher concentration of Cu in these steels leads to formation of small Cu clusters with high energy interfaces that act as nucleation sites for Ni-Si-Mn particles because of its strong interaction particularly with Ni increasing the chemical driving force for precipitation. These results will help inform predictive models for the use of duplex stainless steels and other precipitation-hardened alloys for extended operation at high temperatures.

Duplex stainless steel, Thermal aging, Precipitati↗
DOE OSTI2016

WE-FG-207B-02: Material Reconstruction for Spectral Computed Tomography with Detector Response Function

Purpose: Different from the conventional computed tomography (CT), spectral CT based on energy-resolved photon-counting detectors is able to provide the unprecedented material composition. However, an important missing piece for accurate spectral CT is to incorporate the detector response function (DRF), which is distorted by factors such as pulse pileup and charge-sharing. In this work, we propose material reconstruction methods for spectral CT with DRF. Methods: The polyenergetic X-ray forward model takes the DRF into account for accurate material reconstruction. Two image reconstruction methods are proposed: a direct method based on the nonlinear data fidelity from DRF-based forward model; a linear-data-fidelity based method that relies on the spectral rebinning so that the corresponding DRF matrix is invertible. Then the image reconstruction problem is regularized with the isotropic TV term and solved by alternating direction method of multipliers. Results: The simulation results suggest that the proposed methods provided more accurate material compositions than the standard method without DRF. Moreover, the proposed method with linear data fidelity had improved reconstruction quality from the proposed method with nonlinear data fidelity. Conclusion: We have proposed material reconstruction methods for spectral CT with DRF, whichprovided more accurate material compositions than the standard methods without DRF. Moreover, the proposed method with linear data fidelity had improved reconstruction quality from the proposed method with nonlinear data fidelity. Jiulong Liu and Hao Gao were partially supported by the NSFC (#11405105), the 973 Program (#2015CB856000), and the Shanghai Pujiang Talent Program (#14PJ1404500).

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Validation of a Monte Carlo model used for simulating tube current modulation in computed tomography over a wide range of phantom conditions/challenges

Purpose: Monte Carlo (MC) simulation methods have been widely used in patient dosimetry in computed tomography (CT), including estimating patient organ doses. However, most simulation methods have undergone a limited set of validations, often using homogeneous phantoms with simple geometries. As clinical scanning has become more complex and the use of tube current modulation (TCM) has become pervasive in the clinic, MC simulations should include these techniques in their methodologies and therefore should also be validated using a variety of phantoms with different shapes and material compositions to result in a variety of differently modulated tube current profiles. The purpose of this work is to perform the measurements and simulations to validate a Monte Carlo model under a variety of test conditions where fixed tube current (FTC) and TCM were used. Methods: A previously developed MC model for estimating dose from CT scans that models TCM, built using the platform of MCNPX, was used for CT dose quantification. In order to validate the suitability of this model to accurately simulate patient dose from FTC and TCM CT scan, measurements and simulations were compared over a wide range of conditions. Phantoms used for testing range from simple geometries with homogeneous composition (16 and 32 cm computed tomography dose index phantoms) to more complex phantoms including a rectangular homogeneous water equivalent phantom, an elliptical shaped phantom with three sections (where each section was a homogeneous, but different material), and a heterogeneous, complex geometry anthropomorphic phantom. Each phantom requires varying levels of x-, y- and z-modulation. Each phantom was scanned on a multidetector row CT (Sensation 64) scanner under the conditions of both FTC and TCM. Dose measurements were made at various surface and depth positions within each phantom. Simulations using each phantom were performed for FTC, detailed x–y–z TCM, and z-axis-only TCM to obtain dose estimates. This allowed direct comparisons between measured and simulated dose values under each condition of phantom, location, and scan to be made. Results: For FTC scans, the percent root mean square (RMS) difference between measurements and simulations was within 5% across all phantoms. For TCM scans, the percent RMS of the difference between measured and simulated values when using detailed TCM and z-axis-only TCM simulations was 4.5% and 13.2%, respectively. For the anthropomorphic phantom, the difference between TCM measurements and detailed TCM and z-axis-only TCM simulations was 1.2% and 8.9%, respectively. For FTC measurements and simulations, the percent RMS of the difference was 5.0%. Conclusions: This work demonstrated that the Monte Carlo model developed provided good agreement between measured and simulated values under both simple and complex geometries including an anthropomorphic phantom. This work also showed the increased dose differences for z-axis-only TCM simulations, where considerable modulation in the x–y plane was present due to the shape of the rectangular water phantom. Results from this investigation highlight details that need to be included in Monte Carlo simulations of TCM CT scans in order to yield accurate, clinically viable assessments of patient dosimetry.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2016

Behavior of Bilayer Leaflets in Asymmetric Model Membranes: Atomistic Simulation Studies

Spatial organization within lipid bilayers is an important feature for a range of biological processes. Leaflet compositional asymmetry and lateral lipid organization are just two of the ways in which membrane structure appears to be more complex than initially postulated by the fluid mosaic model. This raises the question of how the phase behavior in one bilayer leaflet may affect the apposing leaflet and how one begins to construct asymmetric model systems to investigate these interleaflet interactions. In this paper, we report on all-atom molecular dynamics simulations (a total of 4.1 μs) of symmetric and asymmetric bilayer systems composed of liquid-ordered (Lo) or liquid-disordered (Ld) leaflets, based on the nanodomain-forming POPC/DSPC/cholesterol system. We begin by analyzing an asymmetric bilayer with leaflets derived from simulations of symmetric Lo and Ld bilayers. In this system, we observe that the properties of the Lo and Ld leaflets are similar to those of the Lo and Ld leaflets in corresponding symmetric systems. However, it is not obvious that mixing the equilibrium structures of their symmetric counterparts is the most appropriate way to construct asymmetric bilayers nor that these structures will manifest interleaflet couplings that lead to domain registry/antiregistry. We therefore constructed and simulated four additional asymmetric bilayer systems by systematically adding or removing lipids in the Ld leaflet to mimic potential density fluctuations. We find that the number of lipids in the Ld leaflet affects its own properties, as well as those of the apposing Lo leaflet. Collectively, the simulations reveal the presence of weak acyl chain interdigitation across bilayer leaflets, suggesting that interdigitation alone does not contribute significantly to the interleaflet coupling in nonphase-separated bilayers of this chemical composition. Finally, however, the properties of both leaflets appear to be sensitive to changes in in-plane lipid packing, possibly providing a mechanism for interleaflet coupling by modulating local density and/or curvature fluctuations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Simulated Irradiation of Samples in HFIR for use as Possible Test Materials in the MPEX (Material Plasma Exposure Experiment) Facility

The importance of Plasma Material Interaction (PMI) is a major concern in fusion reactor design and analysis. The Material-Plasma Exposure eXperiment (MPEX) facility will explore PMI under fusion reactor plasma conditions. Samples with accumulated displacements per atom (DPA) damage produced by irradiations in the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory (ORNL) will be studied in the MPEX facility. The project presented in this paper involved performing assessments of the induced radioactivity and resulting radiation fields of a variety of potential fusion reactor materials. The scientific code packages MCNP and SCALE were used to simulate irradiation of the samples in HFIR; generation and depletion of nuclides in the material and the subsequent composition, activity levels, gamma radiation fields, and resultant dose rates as a function of cooling time. These state-of-the-art simulation methods were used in addressing the challenge of the MPEX project to minimize the radioactive inventory in the preparation of the samples for inclusion in the MPEX facility.

Ellis, Ronald James↗
DOE OSTI2018

Benchmarking Geant4 for simulating galactic cosmic ray interactions within planetary bodies

Galactic cosmic rays undergo complex nuclear interactions with nuclei within planetary bodies that have little to no atmosphere. Radiation transport simulations are a key tool used in understanding the neutron and gamma-ray albedo coming from these interactions and tracing these signals back to geochemical composition of the target. In this paper, we study the validity of the code Geant4 for simulating such interactions by comparing simulation results to data from the Apollo 17 Lunar Neutron Probe Experiment. Different assumptions regarding the physics are explored to demonstrate how these impact the Geant4 simulation results. In general, all of the Geant4 results over-predict the data, however, certain physics lists perform better than others. Finally, in addition, we show that results from the radiation transport code MCNP6 are similar to those obtained using Geant4.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Dynamic Control of Cutting in Terms of Elastoviscous Perturbations

The simulation of perturbations in machining is considered. The influence of perturbation on the composition of the oscillatory process in the tool and workpiece subsystems is discussed. The composition of the oscillatory process—that is, the proportions of ordered and random components—may be controlled by adjusting the machining conditions.

42 ENGINEERING↗
DOE OSTI2017

Simulations of droplet combustion under gas turbine conditions

In various applications with recirculation, liquid droplets can be immersed in gases that may have a wide range of possible compositions, from pure air to hot combustion products. In order to gain fundamental understanding of the behaviour of individual droplets in vitiated air, numerical simulations of kerosene single droplet evaporation, autoignition, and combustion in conditions relevant to gas turbines have been performed. The droplet autoignition behaviour has been analysed in both physical and mixture fraction space for a wide range of vitiated air compositions and initial droplet diameters. Results show that the autoignition time delay decreases with increasing level of dilution with hot combustion products and decreasing initial droplet diameter. Chemistry is confined up to a radius of almost 10 initial droplet diameters and the location of autoignition is influenced by both the initial droplet diameter and the level of dilution. The time evolution of species in the gaseous phase after autoignition shows similar trends for all the diameters and dilution levels investigated here with the peak of temperature and OH mass fraction moving towards the droplet surface as a consequence of the balance between fuel production and consumption. In mixture fraction space, the location of the peaks of temperature and OH mass fraction after autoignition do not change in time whereas other intermediate species such as CH 2 O and pyrolysis products still exhibit a quite variable behaviour. The long-time flame structure has been compared with gaseous laminar counterflow simulations and, although qualitatively similar, the flame structure in the two configurations has differences with implications for flamelet combustion models used in spray combustion. The droplet evaporation, autoignition, and combustion behaviour has been summarized through a regime diagram showing the evaporation and autoignition time delays as a function of both initial droplet diameter and vitiated air dilution. This allows the identification of different states in the droplet combustion scenario and the introduction of critical values of dilution and initial droplet diameter beyond which single droplet rather than cloud combustion can occur, which can be exploited in the design of lean burn gas turbine combustion systems. In conclusion, the approach presented here can be easily extended to other conditions and fuels allowing the generation of regime diagrams for various operating conditions.

42 ENGINEERING↗
DOE OSTI2017

Light-curve Analysis of Ordinary Type IIP Supernovae Based on Neutrino-driven Explosion Simulations in Three Dimensions

Type II-plateau supernovae (SNe IIP) are the most numerous subclass of core-collapse SNe originating from massive stars. In the framework of the neutrino-driven explosion mechanism, we study the properties of the SN outburst for a red supergiant progenitor model and compare the corresponding light curves with observations of the ordinary Type IIP SN 1999em. Three-dimensional (3D) simulations of (parametrically triggered) neutrino-driven explosions are performed with the (explicit, finite-volume, Eulerian, multifluid hydrodynamics) code Prometheus, using a presupernova model of a 15 M {sub ⊙} star as initial data. On approaching homologous expansion, the hydrodynamic and composition variables of the 3D models are mapped to a spherically symmetric configuration, and the simulations are continued with the (implicit, Lagrangian, radiation hydrodynamics) code Crab to follow the evolution of the blast wave during the SN outburst. Our 3D neutrino-driven explosion model with an explosion energy of about 0.5×10{sup 51} erg produces {sup 56}Ni in rough agreement with the amount deduced from fitting the radioactively powered light-curve tail of SN 1999em. The considered presupernova model, 3D explosion simulations, and light-curve calculations can explain the basic observational features of SN 1999em, except for those connected to the presupernova structure of the outer stellar layers. Our 3D simulations show that the distribution of {sup 56}Ni-rich matter in velocity space is asymmetric with a strong dipole component that is consistent with the observations of SN 1999em. The monotonic decline in luminosity from the plateau to the radioactive tail in ordinary SNe IIP is a manifestation of the intense turbulent mixing at the He/H composition interface.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Seed dispersal by changing frugivore assemblages: a mechanistic test of global change effects

In the face of global change it is important to understand how changes in species abundance and richness can affect ecosystem functions. Here we modelled seed dispersal by animals in a fragmented secondary forest of the Cantabrian Range (northwestern Iberian Peninsula), simulating the activity of six frugivorous bird species when dispersing three species of fleshy‐fruited trees. We calculated the density and richness of seeds deposited across a forested landscape, as well as the density of seeds arriving to open areas. We 1) study the complementarity of functional traits of each species with frugivore assemblages varying in species compositions (i.e. abundance and richness of bird assemblages), 2) identify those bird species whose functional roles are not redundant, and 3) explore the response of seed dispersal to random losses and to two non‐random bird loss scenarios (i.e. overhunting and fewer individuals from migrant species). We found that simulations with the avian composition observed in the field (i.e. with uneven abundances of six bird species) led to values of seed dispersal higher to those emerging from four bird species equally abundant. The selective removal of dominant bird species led to significant decays in seed dispersal, suggesting non‐redundant roles of abundant bird species. Seed dispersal decays were stronger under non‐random than random scenarios of bird loss. In terms of seed density, the functional decays also differed between the scenarios of overhunting and reduced arrival of migrant birds, notably beyond 50% changes in bird species composition. Our results illustrate the need to integrate species composition (controlling for bird abundance and richness) and their sensitivity to disturbances when predicting the impact of global change on ecosystem functions.

Rodríguez‐Pérez, Javier↗
DOE OSTI2023

Characterizing Reactor Operations from Realistic Simulated Environmental Samples: Combining High-Performance Computing and Data Analytics

Environmental sampling is a common technique employed by inspectors and facility operators in nuclear safeguards, proliferation detection, and process monitoring contexts. Interpreting measurements performed on samples or collections of samples and ensuring the information extracted is accurate and precise is difficult. To date, these analyses have relied on simulated data to enable systematic studies; however, these models are inherently limited by the fidelity of the models and the implicit spatial averaging of isotopic composition or other signatures of interest. To advance this capability, we have refined the spatial discretization and expanded the range of physics in the simulation codes we use to perform reactor simulations and depletion calculations. This allows us to generate data that are more representative of real environmental samples, especially for the length scale of the isotopic composition and associated variation. Accordingly, these new data allow a more realistic assessment of traditional and new data analytic analysis methods. Here we present motivation for developing reactor simulations using high-performance computing methods and resources, impacts of these new simulations on our assessment of data analysis and interpretation methods, and initial results of developing and systematically testing data analytic methods designed to overcome the challenges expected of real-world samples. We also quantify the performance of these analyses using defensible statistical methods.

Dayman, Ken J.↗
DOE OSTI2013

Dynamic Modeling and Control Studies of a Two-Stage Bubbling Fluidized Bed Adsorber-Reactor for Solid-Sorbent CO{sub 2} Capture

A one-dimensional, non-isothermal, pressure-driven dynamic model has been developed for a two-stage bubbling fluidized bed (BFB) adsorber-reactor for solid-sorbent carbon dioxide (CO{sub 2}) capture using Aspen Custom Modeler® (ACM). The BFB model for the flow of gas through a continuous phase of downward moving solids considers three regions: emulsion, bubble, and cloud-wake. Both the upper and lower reactor stages are of overflow-type configuration, i.e., the solids leave from the top of each stage. In addition, dynamic models have been developed for the downcomer that transfers solids between the stages and the exit hopper that removes solids from the bottom of the bed. The models of all auxiliary equipment such as valves and gas distributor have been integrated with the main model of the two-stage adsorber reactor. Using the developed dynamic model, the transient responses of various process variables such as CO{sub 2} capture rate and flue gas outlet temperatures have been studied by simulating typical disturbances such as change in the temperature, flowrate, and composition of the incoming flue gas from pulverized coal-fired power plants. In control studies, the performance of a proportional-integral-derivative (PID) controller, feedback-augmented feedforward controller, and linear model predictive controller (LMPC) are evaluated for maintaining the overall CO{sub 2} capture rate at a desired level in the face of typical disturbances.

42 ENGINEERING↗
DOE OSTI2019

Enhanced Drug Delivery by Dissolution of Amorphous Drug Encapsulated in a Water Unstable Metal–Organic Framework (MOF)

Abstract Encapsulating a drug molecule into a water‐reactive metal–organic framework (MOF) leads to amorphous drug confined within the nanoscale pores. Rapid release of drug occurs upon hydrolytic decomposition of MOF in dissolution media. Application to improve dissolution and solubility for the hydrophobic small drug molecules curcumin, sulindac, and triamterene is demonstrated. The drug@MOF composites exhibit significantly enhanced dissolution and achieves high supersaturation in simulated gastric and/or phosphate buffer saline media. This combination strategy where MOF inhibits crystallization of the amorphous phase and then releases drug upon MOF irreversible structural collapse represents a novel and generalizable approach for drug delivery of poorly soluble compounds while overcoming the traditional weakness of amorphous drug delivery: physical instability of the amorphous form.

Suresh, Kuthuru↗
DOE OSTI2019

Enhanced Drug Delivery by Dissolution of Amorphous Drug Encapsulated in a Water Unstable Metal–Organic Framework (MOF)

Encapsulating a drug molecule into a water-reactive metal–organic framework (MOF) leads to amorphous drug confined within the nanoscale pores. Rapid release of drug occurs upon hydrolytic decomposition of MOF in dissolution media. Application to improve dissolution and solubility for the hydrophobic small drug molecules curcumin, sulindac, and triamterene is demonstrated. The drug@MOF composites exhibit significantly enhanced dissolution and achieves high supersaturation in simulated gastric and/or phosphate buffer saline media. This combination strategy where MOF inhibits crystallization of the amorphous phase and then releases drug upon MOF irreversible structural collapse represents a novel and generalizable approach for drug delivery of poorly soluble compounds while overcoming the traditional weakness of amorphous drug delivery: physical instability of the amorphous form.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗