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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Enabling AI-Accelerated Multiscale Modeling of Thrombogenesis at Millisecond and Molecular Resolutions on Supercomputers

We report the first congruent integration of HPC, AI, and multiscale modeling (MSM) for solving a mainstream biomechanical problem of thrombogenesis involving 6 million particles at record molecular-scale resolutions in space and at simulation rates of milliseconds per day. The two supercomputers, the IBM Summit-like AiMOS and our University’s SeaWulf, are used for scalability analysis of, and production runs with, the LAMMPS with our customization and AI augmentation and they attained optimal simulation speeds of 3,077 µs/day and 266 µs/day respectively. The long-time and large scales simulations enable the first study of the integrated platelet flowing, flipping, aggregating dynamics in one dynamically-coupled production run. The platelets’ angular and translational speeds, membrane particles’ speeds, and the membrane stress distributions are presented for the analysis of platelets’ aggregations.

Zhu, Yicong↗
DOE OSTI2022

Fluorescence-coupled micropipette aspiration assay to examine calcium mobilization caused by red blood cell mechanosensing

Abstract Mechanical stimuli such as tension, compression, and shear stress play critical roles in the physiological functions of red blood cells (RBCs) and their homeostasis, ATP release, and rheological properties. Intracellular calcium (Ca 2+ ) mobilization reflects RBC mechanosensing as they transverse the complex vasculature. Emerging studies have demonstrated the presence of mechanosensitive Ca 2+ permeable ion channels and their function has been implicated in the regulation of RBC volume and deformability. However, how these mechanoreceptors trigger Ca 2+ influx and subsequent cellular responses are still unclear. Here, we introduce a fluorescence-coupled micropipette aspiration assay to examine RBC mechanosensing at the single-cell level. To achieve a wide range of cell aspirations, we implemented and compared two negative pressure adjusting apparatuses: a homemade water manometer (− 2.94 to 0 mmH 2 O) and a pneumatic high-speed pressure clamp (− 25 to 0 mmHg). To visualize Ca 2+ influx, RBCs were pre-loaded with an intensiometric probe Cal-520 AM, then imaged under a confocal microscope with concurrent bright-field and fluorescent imaging at acquisition rates of 10 frames per second. Remarkably, we observed the related changes in intracellular Ca 2+ levels immediately after aspirating individual RBCs in a pressure-dependent manner. The RBC aspirated by the water manometer only displayed 1.1-fold increase in fluorescence intensity, whereas the RBC aspirated by the pneumatic clamp showed up to threefold increase. These results demonstrated the water manometer as a gentle tool for cell manipulation with minimal pre-activation, while the high-speed pneumatic clamp as a much stronger pressure actuator to examine cell mechanosensing directly. Together, this multimodal platform enables us to precisely control aspiration and membrane tension, and subsequently correlate this with intracellular calcium concentration dynamics in a robust and reproducible manner.

Wang, Haoqing↗
DOE OSTI2022

Cholesterol-induced suppression of Kir2 channels is mediated by decoupling at the inter-subunit interfaces

Cholesterol is a major regulator of multiple types of ion channels. Although there is increasing information about cholesterol binding sites, the molecular mechanisms through which cholesterol binding alters channel function are virtually unknown. In this study, we used a combination of Martini coarse-grained simulations, a network theory-based analysis, and electrophysiology to determine the effect of cholesterol on the dynamic structure of the Kir2.2 channel. We found that increasing membrane cholesterol reduced the likelihood of contact between specific regions of the cytoplasmic and transmembrane domains of the channel, most prominently at the subunit-subunit interfaces of the cytosolic domains. This decrease in contact was mediated by pairwise interactions of specific residues and correlated to the stoichiometry of cholesterol binding events. The predictions of the model were tested by site-directed mutagenesis of two identified residues—V265 and H222—and high throughput electrophysiology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Membrane Composition Influences Expression Yield of Plant Cytochrome P450s in E. coli Lysate-Based Cell-Free Systems

Plant cytochrome P450 enzymes are central to natural product biosynthesis, but remain difficult to express in microbial hosts due to their transmembrane nature. Lysate-based, cell-free expression systems allow supplementation with artificial membranes to support the expression and translocation of transmembrane proteins. We developed a framework to systematically test liposomal membrane compositions to enhance the plant P450 expression yield. Adjustments to common phospholipid ratios or the addition of plant galactolipids had minimal impact on expression. In contrast, blended liposomes containing Egg PC, sterol-conjugated phospholipids, and PEGylated lipids produced concentration-dependent increases in expression. Expression of an Escherichia coli mechanosensitive channel and three plant P450s improved more than 2-fold, with some P450s showing up to 14-fold enhancement. Furthermore, these findings highlight membrane composition as a key determinant of the P450 expression yield in cell-free expression systems. While P450 activity was not measured, these findings provide a framework for future workflows toward achieving functional plant transmembrane enzymes for the bioproduction of natural products.

TXTL↗
DOE OSTI2022

Structures of the TMC-1 complex illuminate mechanosensory transduction

The initial step in the sensory transduction pathway underpinning hearing and balance in mammals involves the conversion of force into the gating of a mechanosensory transduction channel1. Despite the profound socioeconomic impacts of hearing disorders and the fundamental biological significance of understanding mechanosensory transduction, the composition, structure and mechanism of the mechanosensory transduction complex have remained poorly characterized. Here we report the single-particle cryo-electron microscopy structure of the native transmembrane channel-like protein 1 (TMC-1) mechanosensory transduction complex isolated from Caenorhabditis elegans. The two-fold symmetric complex is composed of two copies each of the pore-forming TMC-1 subunit, the calcium-binding protein CALM-1 and the transmembrane inner ear protein TMIE. CALM-1 makes extensive contacts with the cytoplasmic face of the TMC-1 subunits, whereas the single-pass TMIE subunits reside on the periphery of the complex, poised like the handles of an accordion. A subset of complexes additionally includes a single arrestin-like protein, arrestin domain protein (ARRD-6), bound to a CALM-1 subunit. Single-particle reconstructions and molecular dynamics simulations show how the mechanosensory transduction complex deforms the membrane bilayer and suggest crucial roles for lipid–protein interactions in the mechanism by which mechanical force is transduced to ion channel gating.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Structural basis of broad-spectrum β-lactam resistance in Staphylococcus aureus

Abstract Broad-spectrum β-lactam antibiotic resistance in Staphylococcus aureus is a global healthcare burden 1,2 . In clinical strains, resistance is largely controlled by BlaR1 3 , a receptor that senses β-lactams through the acylation of its sensor domain, inducing transmembrane signalling and activation of the cytoplasmic-facing metalloprotease domain 4 . The metalloprotease domain has a role in BlaI derepression, inducing blaZ (β-lactamase PC1) and mecA (β-lactam-resistant cell-wall transpeptidase PBP2a) expression 3–7 . Here, overcoming hurdles in isolation, we show that BlaR1 cleaves BlaI directly, as necessary for inactivation, with no requirement for additional components as suggested previously 8 . Cryo-electron microscopy structures of BlaR1—the wild type and an autocleavage-deficient F284A mutant, with or without β-lactam—reveal a domain-swapped dimer that we suggest is critical to the stabilization of the signalling loops within. BlaR1 undergoes spontaneous autocleavage in cis between Ser283 and Phe284 and we describe the catalytic mechanism and specificity underlying the self and BlaI cleavage. The structures suggest that allosteric signalling emanates from β-lactam-induced exclusion of the prominent extracellular loop bound competitively in the sensor-domain active site, driving subsequent dynamic motions, including a shift in the sensor towards the membrane and accompanying changes in the zinc metalloprotease domain. We propose that this enhances the expulsion of autocleaved products from the active site, shifting the equilibrium to a state that is permissive of efficient BlaI cleavage. Collectively, this study provides a structure of a two-component signalling receptor that mediates action—in this case, antibiotic resistance—through the direct cleavage of a repressor.

Science & Technology - Other Topics↗
DOE OSTI2024

Transport of metformin metabolites by guanidinium exporters of the small multidrug resistance family

Proteins from the small multidrug resistance (SMR) family are frequently associated with horizontally transferred multidrug resistance gene arrays found in bacteria from wastewater and the human-adjacent biosphere. Recent studies suggest that a subset of SMR transporters might participate in the metabolism of the common pharmaceutical metformin by bacterial consortia. Here, we show that both genomic and plasmid-associated transporters of the SMRGdx functional subtype export byproducts of microbial metformin metabolism, with particularly high export efficiency for guanylurea. We use solid-supported membrane electrophysiology to evaluate the transport kinetics for guanylurea and native substrate guanidinium by four representative SMRGdx homologs. Using an internal reference to normalize independent electrophysiology experiments, we show that transport rates are comparable for genomic and plasmid-associated SMRGdx homologs, and using a proteoliposome-based transport assay, we show that 2 proton:1 substrate transport stoichiometry is maintained. Additional characterization of guanidinium and guanylurea export properties focuses on the structurally characterized homolog, Gdx-Clo, for which we examined the pH dependence and thermodynamics of substrate binding and solved an x-ray crystal structure with guanylurea bound. Together, these experiments contribute in two main ways. By providing the first detailed kinetic examination of the structurally characterized SMRGdx homolog Gdx-Clo, they provide a functional framework that will inform future mechanistic studies of this model transport protein. Second, this study casts light on a potential role for SMRGdx transporters in microbial handling of metformin and its microbial metabolic byproducts, providing insight into how native transport physiologies are co-opted to contend with new selective pressures.

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

Discovery of Innovative Polymers for Next-Generation Gas-Separation Membranes using Interpretable Machine Learning

Polymer membranes perform innumerable separations with far-reaching environmental implications. Despite decades of research on membrane technologies, design of new membrane materials remains a largely Edisonian process. To address this shortcoming, we demonstrate a generalizable, accurate machine-learning (ML) implementation for the discovery of innovative polymers with ideal separation performance. Specifically, multitask ML models are trained on available experimental data to link polymer chemistry to gas permeabilities of He, H2, O2, N2, CO2, and CH4. Here, we interpret the ML models and extract chemical heuristics for membrane design, through Shapley Additive exPlanations (SHAP) analysis. We then screen over nine million hypothetical polymers through our models and identify thousands of candidates that lie well above current performance upper bounds. Notably, we discover hundreds of never-before-seen ultrapermeable polymer membranes with O2 and CO2 permeability greater than 104 and 105 Barrer, respectively. These hypothetical polymers are capable of overcoming undesirable trade-off relationship between permeability and selectivity, thus significantly expanding the currently limited library of polymer membranes for highly efficient gas separations. High-fidelity molecular dynamics simulations confirm the ML-predicted gas permeabilities of the promising candidates, which suggests that many can be translated to reality.

Yang, Jason↗
DOE OSTI2021

Design of Microwave Resonant Cavity Transducer. Development of sensor performance model of microwave cavity flow meter for advanced reactor high temperature fluids

High-temperature fluid reactors, such as molten salt cooled reactors (MSCR) and sodium fast reactors (SFR), are a promising advanced reactor option. Measurement of high-temperature fluid process variables, in particular the flow inside the pressure vessel, is a challenging task because of harsh environment, which includes high radiation, high temperature, and contact with highly corrosive coolant fluid. We are investigating a microwave cavity-based transducer for high-temperature fluid flow sensing. This sensor is a hollow metallic cylindrical cavity, which can be fabricated from stainless steel, and as such is expected to be resilient to radiation, high temperature and corrosive environment of MSCR and SFR. The principle of sensing consists of making one wall of the cylindrical cavity flexible enough so that dynamic pressure, which is proportional to fluid velocity, will cause membrane deflection. A cavity is characterized by its resonant frequencies. Membrane deflection causes cavity volume change, which leads to a shift in the resonant frequency. Feasibility of the flow sensor is evaluated with signal sensitivity using COMSOL computer simulations. A right cylinder geometry stainless steel cavity with dimeter of 0.8in was investigated. We choose membrane thickness of 10mil, so that corrosion anticipated to proceed at the rate of 1mil/year in liquid sodium would affect no more than 10% of the membrane. Using the properties of liquid sodium fluid, and stainless-steel material property values at 500oC, we calculate frequency shift for a range of values of fluid velocity from 0.5m/s to 2m/s. Results of computer simulations indicate measurable sensitivity to flow for this cavity design. Following these simulations, we have developed a preliminary design for fabrication of a transducer operating in microwave K-band for proof-of-principle tests.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Fabrication and Preliminary Demonstration of Microwave Resonant Cavity Transducer Performance

We are investigating a microwave cavity-based transducer for in-core high-temperature fluid flow sensing in molten salt cooled reactors (MSCR) and sodium fast reactors (SFR). This sensor is a hollow metallic cylindrical cavity, which can be fabricated from stainless steel, and as such is expected to be resilient to radiation, high temperature and corrosive environment of MSCR and SFR. The principle of sensing consists of making one wall of the cylindrical cavity flexible enough so that dynamic pressure, which is proportional to fluid velocity, will cause membrane deflection. Membrane deflection causes cavity volume change, which leads to a shift in the resonant frequency. We have developed an initial design for proof-of-principle testing of the flow sensor performance in microwave K-band. A cylindrical resonator prototype was fabricated from brass for initial tests in water. The cavity size is matched to the flange of a standard WR-42 waveguide. Microwave field is coupled into the resonant cavity through a subwavelength-size aperture. A test article was developed, consisting of a piping Tee with bulkhead WR-42 microwave waveguide installed in leak-proof design. In the test article, the cylindrical cavity is positioned in the center of the pipe. A microwave waveguide circulator was installed in the setup to suppress microwave reflections at the cavity entrance. Preliminary spectral characterization of cavity spectral response was performed with microwave VNA. Applying mechanical pressure to cavity membrane showed a measurable shift in the microwave resonant frequency. We also investigate mechanical integrity of the flowmeter’s membrane through computer simulations. By calculating the stress on the plate due to deflection and, comparing the stress to the material ultimate tensile strength and yield strength, it can be estimated if the plate will fail. The stress on the plate was calculated with an analytic closed form solution model, and with COMSOL Structural Mechanics Module which does not involve any approximations. Both the analytic model and COMSOL model showed that maximum stresses on the plate, which are at the radial boundary of the plate, are three orders of magnitude smaller than the yield strength and ultimate tensile strength. This indicates that the sensor is at a low risk of mechanical failure.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

First Annual Report on Development of Microwave Resonant Cavity Transducer for Fluid Flow Sensing: Development of Sensor Performance Model of Microwave Cavity Flow Meter for Advanced Reactor High Temperature Fluids

We are investigating a microwave cavity-based transducer for in-core high-temperature fluid flow sensing in molten salt cooled reactors (MSCR) and sodium fast reactors (SFR). This sensor is a hollow metallic cylindrical cavity, which can be fabricated from stainless steel, and as such is expected to be resilient to radiation, high temperature and corrosive environment of MSCR and SFR. The principle of sensing consists of making one wall of the cylindrical cavity flexible enough so that dynamic pressure, which is proportional to fluid velocity, will cause membrane deflection. Membrane deflection causes cavity volume change, which leads to a shift in the resonant frequency. Feasibility of the sensor was initially investigated with analytical derivations and with COMSOL RF Module computer simulations of resonant frequency spectral shift due to uniform load. We also investigated the mechanical integrity of the flowmeter’s membrane through analytical modelling and COMSOL Structural Mechanics Module computer simulations. Both the analytic model and COMSOL model showed that maximum stresses on the plate, which are at the radial boundary of the plate, are three orders of magnitude smaller than the material’s yield strength and ultimate tensile strength. This indicates that the sensor is at a low risk of mechanical failure. Using results from models, we have developed an initial design for a microwave K-band sensor. A cylindrical resonator prototype was fabricated from brass for the initial tests. The external dimensions of the cavity are matched to the flange of a standard WR-42 waveguide. Microwave field is coupled into the resonant cavity through a subwavelength-size aperture. A test article was developed consisting of a piping Tee with a bulkhead WR-42 microwave waveguide installed in a leak-proof assembly. A microwave waveguide circulator was installed in the setup to suppress the effect of reflections at the cavity entrance by increasing the isolation between the input and the output port. Preliminary spectral characterization of cavity spectral response was performed with a portable PXIe chassis microwave VNA with a custom GUI. Preliminary dry tests of the transducer response were conducted with a set of calibrated weights. Transducer frequency shift was shown to be monotonically increasing with increasing pressure. The next steps will involve investigation of the transducer performance for water flow sensing.

42 ENGINEERING↗
DOE OSTI2022

Demonstration of Microwave Resonant Cavity Transducer Performance in Fluid Flow Sensing: Development of Sensor Performance Model of Microwave Cavity Flow Meter for Advanced Reactor High Temperature Fluids

We are investigating a microwave cavity-based transducer for in-core high-temperature fluid flow sensing in molten salt cooled reactors (MSCR) and sodium fast reactors (SFR). This sensor is a hollow metallic cylindrical cavity. The principle of sensing consists of making one wall of the cylindrical cavity flexible enough so that dynamic pressure, which is proportional to fluid velocity, will cause membrane deflection. Membrane deflection causes cavity volume change, which leads to a shift in the resonant frequency. To validate sensor physics, we have performed proof-of-principle test of flow sensing in water. For this test, we have developed a cylindrical resonator for K-band, which was machined from brass. The cavity was excited through WR-42 waveguide through a subwavelength hole on the side of the wall of the cylinder. To increase the spectral signal visibility, we developed a signal processing method for baseline subtraction. A flow loop for proof-of-principle test of transducer performance in water was assembled. A commercial flow meter was installed in the loop for reference measurements. Cylindrical cavity was excited in the TEM 011 mode with resonant frequency f ≈ 17.8GHz. Frequency shift of cavity spectral response was obtained by gradually increasing water flow rate from 0 to 60gpm. Corresponding monotonic increase of resonant frequency shift by several MHz was observed.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

Volatile Fatty Acid Recovery from Arrested Anaerobic Digestion for the Production of Sustainable Aviation Fuel: A Review

The process of producing sustainable aviation fuel (SAF) from organic waste involves the use of volatile fatty acids (VFAs) as intermediates that are obtained via arrested anaerobic digestion (AAD) and VFA recovery. This recovery process often requires several steps, including dewatering, filtration, extraction, and purification. The recovery of VFAs is crucial for their upgrading and can pose a challenge in the production of SAF from organic waste due to high costs and compatibility issues. This review discusses various dewatering methods, including centrifuges, belt filter presses, and screw presses, and explores conditioning technologies that can improve dewatering performance. It also introduces filtration technologies, with a focus on dynamic filtration, which shows promise in addressing the issue of membrane fouling. Additionally, the review describes extraction technologies such as electrodialysis, adsorption, and liquid–liquid extraction (LLE). By providing insights into these different techniques, the review aims to contribute to the development of an integrated VFA recovery process with low carbon footprint.

09 BIOMASS FUELS↗
DOE OSTI2020

Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning

Accurately predicting small molecule partitioning and hydrophobicity is critical in the drug discovery process. There are many heterogeneous chemical environments within a cell and entire human body. For example, drugs must be able to cross the hydrophobic cellular membrane to reach their intracellular targets, and hydrophobicity is an important driving force for drug–protein binding. Atomistic molecular dynamics (MD) simulations are routinely used to calculate free energies of small molecules binding to proteins, crossing lipid membranes, and solvation but are computationally expensive. Machine learning (ML) and empirical methods are also used throughout drug discovery but rely on experimental data, limiting the domain of applicability. We present atomistic MD simulations calculating 15,000 small molecule free energies of transfer from water to cyclohexane. This large data set is used to train ML models that predict the free energies of transfer. We show that a spatial graph neural network model achieves the highest accuracy, followed closely by a 3D-convolutional neural network, and shallow learning based on the chemical fingerprint is significantly less accurate. A mean absolute error of ~4 kJ/mol compared to the MD calculations was achieved for our best ML model. We also show that including data from the MD simulation improves the predictions, tests the transferability of each model to a diverse set of molecules, and show multitask learning improves the predictions. This work provides insight into the hydrophobicity of small molecules and ML cheminformatics modeling, and our data set will be useful for designing and testing future ML cheminformatics methods.

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

Auxin‐induced actin cytoskeleton rearrangements require AUX1

Summary The actin cytoskeleton is required for cell expansion and implicated in cellular responses to the phytohormone auxin. However, the mechanisms that coordinate auxin signaling, cytoskeletal remodeling and cell expansion are poorly understood. Previous studies examined long‐term actin cytoskeleton responses to auxin, but plants respond to auxin within minutes. Before this work, an extracellular auxin receptor – rather than the auxin transporter AUXIN RESISTANT 1 (AUX1) – was considered to precede auxin‐induced cytoskeleton reorganization. In order to correlate actin array organization and dynamics with degree of cell expansion, quantitative imaging tools established baseline actin organization and illuminated individual filament behaviors in root epidermal cells under control conditions and after indole‐3‐acetic acid (IAA) application. We evaluated aux1 mutant actin organization responses to IAA and the membrane‐permeable auxin 1‐naphthylacetic acid (NAA). Cell length predicted actin organization and dynamics in control roots; short‐term IAA treatments stimulated denser and more parallel, longitudinal arrays by inducing filament unbundling within minutes. Although AUX1 is necessary for full actin rearrangements in response to auxin, cytoplasmic auxin (i.e. NAA) stimulated a lesser response. Actin filaments became more ‘organized’ after IAA stopped elongation, refuting the hypothesis that ‘more organized’ actin arrays universally correlate with rapid growth. Short‐term actin cytoskeleton response to auxin requires AUX1 and/or cytoplasmic auxin.

AUX1↗
DOE OSTI2020

RAS Protein Molecular Dynamics Simulations

This dataset contains 6401 files that describe parameters and other inputs for running molecular dynamics computer simulations of Ras proteins associated with a lipid-based cell membrane model in water, as well as resulting time-trajectories of atomic motion in these simulations. Specifically, the content includes: (a) 21 files containing generalized force field parameters, and (b) 22 files of similar format and content for each of 290 separate molecular dynamics simulations (22 ´ 290 = 6,380). The total size of this data set is 1.0 TB.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Reversible Reactions, Mesh Size, and Segmental Dynamics Control Penetrant Diffusion in Ethylene Vitrimers

The diffusion of two aromatic dyes with nearly identical sizes was measured in ethylene vitrimers with precise linker lengths and borate ester cross-links using fluorescence recovery after photobleaching (FRAP). One dye possessed a reactive hydroxyl group, while the second was inert. The reaction of the hydroxyl group with the network is slow relative to the hopping times of the dye, resulting in a large slowdown by a factor of 50 for a reactive probe molecule. A kinetic model was fit to the fluorescence intensity data to determine rate constants for the reversible reaction of the dye from the network, which confirms the role of slow reaction kinetics. A second network cross-linker was also investigated with a substituted boronic ester showing ∼10,000 times faster exchange kinetics. In this system, the two dyes show the same diffusion coefficient, as the reaction is no longer the rate-limiting step. The role of dense meshes on small and large dyes is also discussed in the context of the existing theories. Finally, these results highlight the potential of dynamic networks to control penetrant transport through synergistic effects of the mesh size, dynamic bond kinetics, and penetrant–network interactions.

confinement↗
DOE OSTI2024

Membrane-based Carbon Capture Process Optimization using CFD Modeling

Carbon capture is a promising option to mitigate CO2 emissions from existing coal-fired power plants, cement and steel industries, and petrochemical complexes. Among the available technologies, membrane-based carbon capture presents the lowest energy consumption, operating costs, and carbon footprint. In addition, membrane processes have important operational flexibility and response times. On the other hand, the major challenges to widespread application of this technology are related to reducing capital costs and improving membrane stability and durability. To upscale the technology into stacked flat sheet configurations, high fidelity computational fluid dynamics (CFD) that describes the separation process accurately are required. High fidelity simulations have been shown to be effective in studying the complex transport phenomena in membrane systems. In addition, obtaining high CO2 recovery percentages and product purity re-quires a multi-stage membrane process, where the optimal network configuration of the mem-brane modules must be studied in a systematic way. In order to address the design problem at process scale, we formulate a superstructure for the membrane-based carbon capture, including up to three separation stages. In the formulation of the optimization problem, we include reduced models, based on rigorous CFD simulations of the membrane modules.

Pedrozo, Hector A.↗