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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 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Dynamics of Peroxy and Alkenyl Radicals Undergoing Competing Rearrangements in Biodiesel Combustion

Biodiesel fuel is increasingly being used worldwide. Although we have a fair understanding of the molecular details of the chemistry of peroxy radicals derived from alkanes, biodiesel fuels contain ester and olefin groups which significantly impact the thermodynamics and kinetics of biodiesel ignition. The broader goal of this research is to carry out systematic computational studies of the elementary kinetics of the chemistry of ROO•, QOOH and •OOQOOH compounds that are models for biodiesel ignition.

09 BIOMASS FUELS↗
DOE OSTI2016

Physics and Novel Schemes of Laser Radiation Pressure Acceleration for Quasi-monoenergetic Proton Generation

The main objective of our work is to provide theoretical basis and modeling support for the design and experimental setup of compact laser proton accelerator to produce high quality proton beams tunable with energy from 50 to 250 MeV using short pulse sub-petawatt laser. We performed theoretical and computational studies of energy scaling and Raleigh--Taylor instability development in laser radiation pressure acceleration (RPA) and developed novel RPA-based schemes to remedy/suppress instabilities for high-quality quasimonoenergetic proton beam generation as we proposed. During the project period, we published nine peer-reviewed journal papers and made twenty conference presentations including six invited talks on our work. The project supported one graduate student who received his PhD degree in physics in 2013 and supported two post-doctoral associates. We also mentored three high school students and one undergraduate student of physics major by inspiring their interests and having them involved in the project.

43 PARTICLE ACCELERATORS↗
DOE OSTI2017

RIA simulation tests using driver tube for ATF cladding

Pellet-cladding mechanical interaction (PCMI) is a potential failure mechanism for accident-tolerant fuel (ATF) cladding candidates during a reactivity-initiated accident (RIA). This report summarizes Fiscal Year (FY) 2017 research activities that were undertaken to evaluate the PCMI-like hoop-strain-driven mechanical response of ATF cladding candidates. To achieve various RIA-like conditions, a modified-burst test (MBT) device was developed to produce different mechanical pulses. The calibration of the MBT instrument was accomplished by performing mechanical tests on unirradiated Generation-I iron-chromium-aluminum (FeCrAl) alloy samples. Shakedown tests were also conducted in both FY 2016 and FY 2017 using unirradiated hydrided ZIRLO™ tube samples. This milestone report focuses on testing of ATF materials, but the benchmark tests with hydrided ZIRLO™ tube samples are documented in a recent journal article.a For the calibration and benchmark tests, the hoop strain was monitored using strain gauges attached to the sample surface in the hoop direction. A novel digital image correlation (DIC) system composed of a single high-speed camera and an array of six mirrors was developed for the MBT instrument to better resolve the failure behavior of samples and to provide useful data for validation of high-fidelity modeling and simulation tools. The DIC system enable a 360° view of a sample’s outer surface. This feature was added to the instrument to determine the precise failure location on a sample’s surface for strain predictions. The DIC system was tested on several silicon carbide fiber/silicon carbide matrix (SiC/SiC) composite tube samples at various pressurization rates of the driver tube (which correspond to the strain rates for the samples). The hoop strains for various loading conditions were determined for the SiC/SiC composite tube samples. Future work is planned to enhance understanding of the failure behavior of the ATF cladding candidates of age-hardened FeCrAl alloys and SiC/SiC composites in detail during RIA conditions informed by the computational studies performed under the US Department of Energy Office of Nuclear Energy Advanced Fuels Campaign. The testing instrument and the new DIC system will be further developed to reach different stress-state conditions and to perform tests at elevated temperatures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Final technical report for DE-FG02-06ER54871 Multi-Machine Validation of Fluid and Gyrokinetic Turbulence Models

This final report for the DE-FG02-06ER54871 “Multi-Machine Validation of Fluid and Gyrokinetic Turbulence Models” award (previously titled “Validation of Plasma Turbulence Models” during 2006-2010) documents accomplishments made over the full funding period of 6/1/2006 – 5/31/2018. The accomplishments can be broadly divided into two groups. First are integrated experimental and computational studies of fundamental drift-wave turbulence and shear flow dynamics, carried out using the Controlled Shear Decorrelation Experiment (CSDX) linear plasma experiment at UCSD and various fluid-based simulation models. The second set of accomplishments relates to validation studies of gyrokinetic and gyrofluid turbulence models of core tokamak turbulence, generally using data from the DIII-D tokamak operated by General Atomics. A number of results bridge these areas, such as investigations into bispectral energy transfer and shear flow generation at L-H transitions, carried out on a number of different experimental platforms. Some of the key accomplishments supported by this work include (1) the first experimental observations of nonlinear shear flow generation by drift-wave turbulence in a magnetized plasma, (2) detailed documentation of nonlinear interactions and energy transfer between drift-waves and zonal flows in both linear devices and tokamaks, (3) experimental and numerical investigations of parallel boundary condition effects on resistive drift-wave turbulence, (4) pioneering development of synthetic diagnostics for core tokamak turbulence validation studies, along with a system of validation metrics, and (5) extensive investigation of the fidelity of gyrokinetic and gyrofluid turbulent transport models in tokamaks which have significantly advanced our understanding of where these models can (and can not) reproduce experimental observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Engineering Accessible Adsorption Sites in MOFs for CO 2 Capture (Final Report)

The overall goal of this project was to synthesize metal-organic frameworks (MOFs) with improved CO 2 adsorption and selectivity properties for potential application in removing this greenhouse gas from flue gas streams during fossil fuel processing. MOFs are an important class of 2-dimensional (2D) and 3D supramolecular coordination polymer networks that are comprised of organic linkers (ligands) and metal ion-units or clusters. They generally possess very high surface area, porosity, variable thermal stability and tunable chemistry, which make them potentially candidates CO 2 adsorption. The three specific objectives of this project were as follows: 1) To synthesize MOFs with metal ions adsorption sites in more accessible locations within the structures (towards the center of the organic linkers) in order to enhance their CO 2 adsorption characteristics; 2) To investigate the CO 2 adsorption properties of new MOFs containing pyrazine- and other nitrogen containing ligands as possible improved alternatives to known amine-functionalized MOFs; and 3) To investigate the nature of the adsorption sites and mechanism(s) by conducting computational studies on CO 2 adsorption within the MOF structures and compare the results with experimental observations. The main outcomes of this research are as follows. Nitrogen-containing ligands that possesses a diaza-12-crown-4-ether moiety at the center of two phenylcarboxylic acid groups was utilized to synthesize 3D MOFs in which the added transition metal ions (i.e.CO 2 + and Mn2+) were coordinated within the crown moieties. Therefore, the structures had the metal ions in more accessible locations. The new 3D structures, being non-porous however, showed negligible adsorption capacity for CO 2 . The ligand 2,3,5,6,-pyrazinetetracarboxylic acid (PZTC) was successfully used to synthesize four new MOFs, each with one of the following metal ion; Ca2+(1D), Zn2+(2D), Mn2+ (3D) and Gd3+(3D), and with the dimensionality (D) indicated. The Ca-, Zn- and Mn- PZTC-based MOFs had no obvious accessible pores and showed no adsorption capacity for CO 2 . Gd-PZTC structure however, showed promising capacities of 1.0 mmol/g and 0.6 mmol/g at 273K and 298 K respectively. Another nitrogen-containing ligand explored was 2,2’-dinitro- trans-4,4’- stilbenedicarboxylic acid (DNSDC) and in combination with a co-ligand, 2,2’-bipyridine (2,2’-BPY). The combination of DNSDC with CO 2 + and Mn2+ yielded four new thermally stable MOFs that showed significant CO 2 absorption capacities. The experimental CO 2 adsorption capacities varied among the structures, ranging between 1.8 mmol/g at 256 K and 0.8 mmol/g at 298K. The DNSDC-based structures maintained significant stability and capacities over many adsorption cycles at 298K. With 2,2’-diamino- trans-4,4’-stillbene dicarboxylic acid (DASDC) as ligand instead of DNSDC, new 3D MOF structures were also synthesized. The structures however were less stable, and decomposed on activation (exposure to vacuum and or solvents) and therefore showed negligible CO 2 adsorption capacities. The dinitro-stilbene based MOFs showed promising CO 2 adsorption capacities, thermal stabilities and recyclability, and therefore showed potential for application in CO 2 removal from flue gas. The research accomplishments presented herein supports the Department of Energy’s (DOE) Office of Fossil Energy and the National Energy Technology Laboratory (NETL) mission in the area of research that advances the science of coal technologies, specifically carbon capture and storage. The research outcomes can guide rational design/synthesis strategies towards producing advanced materials for CO 2 capture. However, further research is needed in order to develop the materials to meet or exceed capacities and stabilities that are reported for their counterparts.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2019

Scalable Polymer Precursor Based LiPON Type Li-Metal Interface Enabled High Performance Li-Sulfur Battery

The Battery 500 program objective is to research, develop, and demonstrate lithium battery technologies capable of achieving 500 Wh/kg with stable lifetime of 1000 cycles. This Battery 500 seedlings project has demonstrated a new approach and a pathway toward the program’s goals in just one awarded and executed phase. Cells have been assembled, tested, and evaluated. This report details efforts to develop polymer precursor electrolytes that offer properties anticipated to be similar or superior to LiPON glasses. Such precursors offer the potential to be used to process LiPON-like thin glass/ceramic coatings for use in lithium batteries. LiPON glasses provide a design basis for the synthesis of sets of oligomers/polymers by lithiation of OP(NH 2 ) 3-x (NH) x [from OP(NH) 3 ], OP(NH 2 ) 3-x (NHSiMe 3 ) x and [P=N] 3 (NHSiMe 3 ) 6-x (NH) x . Polymer electrolytes impregnated in/on celgard exhibit Li+ conductivities up to ~1×10 -5 S/cm at room temperature and are thermally stable to ≈150 °C. A Li-S battery assembled using a Li 6 SiPON composition polymer electrolyte exhibits an initial reversible capacity of 1500 mAh/g sulfur and excellent cycle performance at 0.25 and 0.5 C rate over 120 cycles, declining to 750 mAh/g at after a 220 h test period. At the same time, computational studies were performed to understand the conduction mechanism of LIPON and its interaction with Li metal. These initial project results provide a foundation for further development of the system to achieve the program goal.

25 ENERGY STORAGE↗
DOE OSTI2019

Engineering Accessible Adsorption Sites in MOFs for CO 2 Capture

The overall goal of this project was to synthesize metal-organic frameworks (MOFs) with improved CO 2 adsorption and selectivity properties for potential application in removing this greenhouse gas from flue gas streams during fossil fuel processing. MOFs are an important class of 2-dimensional (2D) and 3D supramolecular coordination polymer networks that are comprised of organic linkers (ligands) and metal ion-units or clusters. They generally possess very high surface area, porosity, variable thermal stability and tunable chemistry, which make them potential candidates for CO 2 adsorption. The three specific objectives of this project were as follows: 1) To synthesize MOFs with metal ion adsorption sites in more accessible locations within the structures (towards the center of the organic linkers) in order to enhance their CO 2 adsorption characteristics; 2) To investigate the CO 2 adsorption properties of new MOFs containing pyrazine- and other nitrogen containing ligands as possible improved alternatives to known amine-functionalized MOFs; and 3) To investigate the nature of the adsorption sites and mechanism(s) by conducting computational studies on CO 2 adsorption within the MOF structures and compare the results with experimental observations. The main outcomes of this research are as follows: Nitrogen-containing ligands that possess a diaza-12-crown-4-ether moiety at the center of two phenylcarboxylic acid groups were utilized to synthesize 3D MOFs in which the added transition metal ions (i.e. Co 2+ and Mn 2+ ) were coordinated within the crown moieties. Therefore, the structures had the metal ions in more accessible locations. The new 3D structures, being non-porous however, showed negligible adsorption capacity for CO 2 . The ligand 2,3,5,6,-pyrazinetetracarboxylic acid (PZTC) was successfully used to synthesize four new MOFs, each with one of the following metal ions; Ca 2+ (1D), Zn 2+ (2D), Mn 2+ (3D) and Gd 3+ (3D), and with the dimensionality (D) indicated. The Ca-, Zn- and Mn- PZTC-based MOFs had no obvious accessible pores and showed no adsorption capacity for CO 2 . Gd-PZTC structure however, showed promising capacities of 1.0 mmol/g and 0.6 mmol/g at 273K and 298 K respectively. Another nitrogen-containing ligand explored was 2,2’-dinitro- trans-4,4’- stilbenedicarboxylic acid (DNSDC) and in combination with a co-ligand, 2,2’-bipyridine (2,2’-BPY). The combination of DNSDC with Co 2+ and Mn 2+ yielded four new thermally stable MOFs that showed significant CO 2 absorption capacities. The experimental CO 2 adsorption capacities varied among the structures, ranging between 1.8 mmol/g at 256 K and 0.8 mmol/g at 298K. The DNSDC-based structures maintained significant stability and capacities over many adsorption cycles at 298K. With 2,2’-diamino- trans-4,4’-stillbene dicarboxylic acid (DASDC) as ligand instead of DNSDC, new 3D MOF structures were also synthesized. The structures, however, were less stable, and decomposed on activation (exposure to vacuum and or solvents) and therefore showed negligible CO 2 adsorption capacities. The dinitro-stilbene based MOFs showed promising CO 2 adsorption capacities, thermal stabilities and recyclability, and therefore showed potential for application in CO 2 removal from flue gas. The research accomplishments presented herein support the Department of Energy’s (DOE) Office of Fossil Energy and the National Energy Technology Laboratory (NETL) mission in the area of research that advances the science of coal technologies, specifically carbon capture and storage. The research outcomes can guide rational design/synthesis strategies towards producing advanced materials for CO 2 capture. However, further research is needed in order to develop the materials to meet or exceed capacities and stabilities that are reported for their counterparts.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2022

Neuromorphic Information Processing by Optical Media

Classification of features in a scene typically requires conversion of the incoming photonic field int the electronic domain. Recently, an alternative approach has emerged whereby passive structured materials can perform classification tasks by directly using free-space propagation and diffraction of light. In this manuscript, we present a theoretical and computational study of such systems and establish the basic features that govern their performance. We show that system architecture, material structure, and input light field are intertwined and need to be co-designed to maximize classification accuracy. Our simulations show that a single layer metasurface can achieve classification accuracy better than conventional linear classifiers, with an order of magnitude fewer diffractive features than previously reported. For a wavelength λ, single layer metasurfaces of size 100λ x 100λ with aperture density λ -2 achieve ~96% testing accuracy on the MNIST dataset, for an optimized distance ~100λ to the output plane. This is enabled by an intrinsic nonlinearity in photodetection, despite the use of linear optical metamaterials. Furthermore, we find that once the system is optimized, the number of diffractive features is the main determinant of classification performance. The slow asymptotic scaling with the number of apertures suggests a reason why such systems may benefit from multiple layer designs. Finally, we show a trade-off between the number of apertures and fabrication noise.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

High Performance Ionene Architectures for Membrane Separations (Final Technical Report)

Our DOE BES research grant (DE-SC0018181, 8/15/17-2/28/22) focused on the synthesis, characterization, and performance of a new class of polymers known as high-performance (HP)-ionenes as gas separation membranes, including associated computational studies. This research resulted in 11 peer-reviewed journal publications with an additional ~7 manuscripts currently in review or under preparation for submission. This DOE BES funding has also resulted in 3 U.S. patent applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Milestone 1.2.12: The Fate of Oxygen Radical Species in Corroded Aluminum Alloys under Irradiation

The U.S. Department of Energy tasked Idaho National Laboratory to evaluate the feasibility of extended dry storage of aluminum-clad spent nuclear fuel (ASNF) in heliumbackfilled canisters. A significant research effort has been devoted to determining the amount of radiation-induced molecular hydrogen (H 2 ) generation from corrosion layers that would be present on the fuel assembly surfaces. However, limited attention has been directed to the oxygen radical species that are concurrently generated in these H 2 producing radiation environments. This report collates and summarizes the available experimental and computational studies on the fate of these reactive oxygen radicals during the irradiation of aluminum oxyhydroxide and hydroxide polymorphs typically formed on ASNF. Based on this review, it is determined that radiation-induced oxygen-centered radicals do not react to give molecular oxygen gas (O 2 ), but rather remain trapped in the aluminum corrosion layers in their original crystal lattice positions. Overall, O 2 generation will not be a concern for extended storage of ASNF in helium-backfilled canisters. That is, no O 2 contribution to pressurization of sealed dry storage systems or creation of a flammable atmosphere is anticipated.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

CFD Benchmark of Pressure Drop in a 61-Pin Wire-Wrapped Assembly with Blocked Channels Using NekRS

Thermal hydraulic behaviors of wire-wrapped rod bundles continue to be a subject of intense research. One of the leading next-generation designs, the sodium fast reactor, relies on a hexagonal assembly of wire-wrapped fuel pins. The issue of potential channel blockage has been raised as a safety concern due to the tightly packed arrangement of the fuel pins. This has led to several recent experimental and computational studies working to quantify the potential impact on the fluid flow and heat transfer behaviors of such blockages. The objective of the present study is to benchmark the high-fidelity NekRS CFD solver in predicting pressure drop for large blockages against available experimental data. A 61-pin wire-wrapped fuel assembly with two flow blockage configurations has been simulated and investigated at various low to moderate Reynolds numbers. The NekRS solver has been shown to yield exponentially decreasing spatial discretization errors with increasing polynomial order. All simulated results agreed well with measured data, which indicates that the overall methodology is adequate and consistent. The results of this benchmark study demonstrate the accuracy of NekRS for sodium fast reactor hydrodynamic simulations, increasing the confidence in its use for design, licensing, and analysis activities.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

BioPhotovoltaics: New paradigm towards high-efficiency and high-stability cells

In this project, we demonstrated significant progress in the development of Bio-Photovoltaic (BioPV) technology, with a particular focus on the transition from the initial success with Artemisinin (ART) to the development of the E1 compound. This journey began with the exploration of less conformationally restricted analogs of ART, leading to the discovery of E1. The initial success in the first quarter with ART set a precedent for the project, guiding our approach in molecular selection and design. Our computational studies provided a solid rationale for selecting specific biomolecules, with density functional theory calculations revealing the potential of certain molecules to form beneficial interactions with perovskite. This was a crucial step in narrowing down the candidate molecules from a broader selection. Subsequently, our approach involved simplifying these molecules to refine their properties and enhance their performance in bioPV applications. The ART-MAPbI3 films, for example, showcased not only high carrier mobility and hydrophobicity but also a significant increase in PCE. The evolution from ART to E1 was marked by a thorough understanding of molecular interactions and their impact on the material’s performance. This progression, from the complexity of lead candidates to the modeling and testing of simplified compounds, has culminated in the development of next-generation biomolecules with vastly improved properties. The link between E1 and ART, through this enhanced understanding, has been compelling and instrumental in achieving the milestones set forth in our project. The success in material and device performance underscores the importance of fundamental molecular design parameters, pointing towards future potential in the field of bioPV technology.

14 SOLAR ENERGY↗
DOE OSTI2024

Towards efficient light emitters via computational design of molecules with inverted singlet-triplet gaps

To move toward rational design of efficient organic light emitting diodes based on the radical idea of inverted singlet-triplet gap (INVEST) systems, we propose a set of novel quantum chemical approaches, predictive but low-cost, to unveil a set of structural-property relationships. We perform a computational study of a series of substituted molecules based on a small set of known INVEST molecules. Our study demonstrates a high degree of correlation between the intramolecular charge transfer and the singlet-triplet energy gap and hints towards the use of a quantitative estimate of charge transfer to predict and modulate these energy gaps. We aim to create a database of INVEST molecules that includes accurate benchmarks of singlet-triplet energy gaps. Furthermore, we aim to link structural features and molecular properties, enabling a control knob for rational design.

42 ENGINEERING↗
DOE OSTI2024

Thermo-Mechanical Modeling and Evaluation of the Cracking Response of Additively Manufactured Monolithic SiC Lattice Structures Subjected to Laser Heating

Increasing operating temperatures of solar receivers is paramount to the efficiency of concentrated solar thermal (CST) and solar power (CSP) systems. Owing to its high temperature stability combined with excellent thermal and optical properties, SiC has been the material of choice for application in high-temperature solar receivers. The state-of-the-art SiC volumetric concentrating solar air receivers such as honeycomb design have been demonstrated in field tests to achieve exit air temperatures approaching 800oC. However, successful application of CST systems for decarbonization requires significant increase in temperature capability of SiC receiver technology. Supported by an award from the Solar Technology Office (SETO), US Department of Energy (DOE), GE Research in collaboration with Heliogen Holdings Inc, is engaged in the development of ultra-High Operating Temperature SiC-matrix Solar Thermal Air Receiver (HOTSSTAR) enabled by additive manufacturing. The program objective is to design and to demonstrate a techno-economically viable SiC air receiver technology to achieve exit air temperature of 1100oC for CST applications. This report summarizes the learnings of a computational study on additively manufactured SiC lattice structures subjected to laser heating. The results from this study aim to help guide the design of a SiC receiver through a better understanding of lattice structure geometric parameters and their implications on the cracking response of the structure. In the study, a heat flux was applied to the surface of a 2”-diameter cylindrical lattice structure to simulate a 4kW CO2 laser. The resulting temperature distribution was applied to a structural model to approximate the stress distribution within the lattice structure and a Weibull analysis was performed to gain insight into the probability of failure and to evaluate the cracking response of the structure. With this approach, the influence of lattice density on temperature, stress, and probability of failure was explored for two different lattice beam spacings. A discussion on modeling assumptions, a comparison with experimental results, and an evaluation of the lattice cracking response is provided.

14 SOLAR ENERGY↗
DOE OSTI2026

Improving Marine Energy Production Through Commercialization of a Low Cost, Drag-Reducing Slippery Coating (CRADA 679 Abstract)

Marine energy capture systems offer great promise for providing clean energy, but they operate in a challenging and dynamic environment and must be optimized to the highest extent possible. Computational studies predict that drag reduction on marine energy and blue economy systems will result in meaningful improvements in energy efficiency. Based on extensive coating experience, PNNL is proposing to bring to market a new drag-reducing coating called Superhydrophobic Lubricant-Infused Drag-Efficient Coating – SLIDE-Coat. PNNL has a deep knowledge base regarding this class of slippery coatings, and we have a group of enthusiastic industry partners who have committed to partnering, conducting field testing, and providing well over 50% cost share. In addition to validating the technology, the team will create a commercialization roadmap to ensure the commercial success of the technology after the government-sponsored two-year program is complete. The main technical goal is to design, manufacture, and experimentally validate a new coating that can reduce hydrodynamic skin friction drag by 20%. The main commercialization goal is to develop a roadmap that identifies activities needed to complete SLIDE-Coat’s development after the conclusion of this project. Year 1 will focus on adaptation and modification of the existing SLIC coating system to optimize drag reduction and assessment and quantification of drag reduction on relevant materials in a laboratory setting. Year 2 will focus on optimizing and demonstrating drag reduction with preferred coatings. The manufacturability, ease of application, adhesion to relevant surfaces, and consistency will be assessed. Quantification of drag reduction on prototype materials in a relevant marine field setting will be executed.

16 TIDAL AND WAVE POWER↗
DOE OSTI2024

Modeling bacterial microcompartment architectures for enhanced cyanobacterial carbon fixation

The carboxysome is a bacterial microcompartment (BMC) which plays a central role in the cyanobacterial CO 2 -concentrating mechanism. These proteinaceous structures consist of an outer protein shell that partitions Rubisco and carbonic anhydrase from the rest of the cytosol, thereby providing a favorable microenvironment that enhances carbon fixation. The modular nature of carboxysomal architectures makes them attractive for a variety of biotechnological applications such as carbon capture and utilization. In silico approaches, such as molecular dynamics (MD) simulations, can support future carboxysome redesign efforts by providing new spatio-temporal insights on their structure and function beyond in vivo experimental limitations. However, specific computational studies on carboxysomes are limited. Fortunately, all BMC (including the carboxysome) are highly structurally conserved which allows for practical inferences to be made between classes. Here, we review simulations on BMC architectures which shed light on (1) permeation events through the shell and (2) assembly pathways. These models predict the biophysical properties surrounding the central pore in BMC-H shell subunits, which in turn dictate the efficiency of substrate diffusion. Meanwhile, simulations on BMC assembly demonstrate that assembly pathway is largely dictated kinetically by cargo interactions while final morphology is dependent on shell factors. Overall, these findings are contextualized within the wider experimental BMC literature and framed within the opportunities for carboxysome redesign for biomanufacturing and enhanced carbon fixation.

59 BASIC BIOLOGICAL SCIENCES↗