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Results for “MOLECULAR STRUCTURE”

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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A methodology to generate crystal-based molecular structures for atomistic simulations

Abstract We propose a systematic method to construct crystal-based molecular structures often needed as input for computational chemistry studies. These structures include crystal ‘slabs’ with periodic boundary conditions (PBCs) and non-periodic solids such as Wulff structures. We also introduce a method to build crystal slabs with orthogonal PBC vectors. These methods are integrated into our code, Los Alamos Crystal Cut ( LCC ), which is open source and thus fully available to the community. Examples showing the use of these methods are given throughout the manuscript.

42 ENGINEERING↗
DOE OSTI2025

Tuning the Molecular Structure and Reaction Mechanism of Olefin Metathesis by Model Bilayered Supported MoO x /AlO x /SiO 2 Catalysts

The molecular structure and activity of supported MoO x olefin metathesis catalysts are heavily impacted by the choice of catalyst support. In this study, surface modification of the SiO 2 support with AlO x and selective anchoring of the MoO x on the surface AlO x sites were used to tune the structure, activation, and reactivity of the resulting surface MoO x sites. Extensive in situ molecular characterization, chemical probe studies, and density functional theory (DFT) calculations reveal that the enhanced activity of the supported MoO x /AlO x /SiO 2 catalyst over the MoO x / SiO 2 catalyst is associated with more favorable activation and kinetics of surface MoO x anchored at AlO x sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Correlations between Molecular Structure, Solvation Topology, and Transport Properties of Aqueous Organic Flow Battery Electrolyte Solutions

Aqueous organic redox flow batteries (AORFBs) are considered promising technologies for storing energy generated from renewable resources. However, designing organic electrolyte molecules is limited by gaps between fundamental understanding of coupling between solvation structure and dynamics, and macroscopic transport properties like viscosity. Herein, we used molecular dynamics simulations to understand correlations between ionic molecular structures, ion clustering, and transport properties in 2,3-dihydrophenazine (2,3-DHP), a promising AORFB anolyte. We show that experimentally measured viscosity can be reproduced from simulations at relevant concentrations and that the asymmetric structure of 2,3-DHP leads to unique inhomogeneity in the solvation topology. However, order parameters and metrics need to be developed for better correlations over spatiotemporal scales, with careful consideration of the inhomogeneity of organic anolyte molecules. In conclusion, we show that the increased size and asymmetry of the anolyte leads to breakdown of assumptions within methods for determining ion transport mechanisms previously developed for Li-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2020

Determination of excited state molecular structures from time-resolved gas-phase X-ray scattering

We present a comprehensive investigation of a recently introduced method to determine transient structures of molecules in excited electronic states with sub-ångstrom resolution from time-resolved gas-phase scattering signals. The method, which is examined using time-resolved X-ray scattering data measured on the molecule N-methylmorpholine (NMM) at the Linac Coherent Light Source (LCLS), compares the experimentally measured scattering patterns against the simulated patterns corresponding to a large pool of molecular structures to determine the full set of structural parameters. In addition, we examine the influence of vibrational state distributions and find the effect negligible within the current experimental detection limits, despite that the molecules have a comparatively high internal vibrational energy. Here, the excited state structures determined using three structure pools generated using three different computational methods are in good agreement, demonstrating that the procedure is largely independent of the computational chemistry method employed as long as the pool is sufficiently expansive in the vicinity of the sought structure and dense enough to yield good matches to the experimental patterns.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Relationship between molecular structure and corrugations in self-assembled polypeptoid nanosheets revealed by cryogenic electron microscopy

Designing conformationally dynamic molecules that self-assemble into predictable nanostructures remains an important unmet challenge. This paper describes how atomic-scale cryogenic transmission electron microscopy (cryo-TEM) can be used to explore the relationship between molecular structure and self-assembly of block copolymers. We examined sheetlike micelles formed in water using a series of diblock copolypeptoids with the same hydrophilic block and three distinct crystalline hydrophobic blocks. Our cryo-TEM images revealed all the structures share nansoscale features, but differ in their intermolecular packing geometries. Different molecular arrangements, parallel and antiparallel V-shaped crystal motifs, were revealed by two-dimensional atomic-scale through-plane images. However, images from tilted samples revealed an unexpected feature when the hydrophobic polypeptoid block comprised phenyl rings with substituted bromine atoms at the para position. The nanosheets contained atomic-scale corrugations that were absent in the other systems which comprised unsubstituted aliphatic and aromatic side chains. We hypothesize that these corrugations are due to the dipolar characteristics of the brominated phenyl group and interactions between this group and water molecules. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2022

Molecular Structure of Adsorbed Water Phases in Silica Nanopores

The adsorption of water vapor in silica nanopores with different pore morphologies and surface hydrophilicities was studied to quantify the densities and thicknesses of the water sorption layers and deduce their molecular structures. Water adsorption to surface hydroxyls is described by a multilayer sorption model. At low pressure, the water adsorption isotherms are largely independent of pore size and the adsorbed amounts scale with the surface hydroxyl density. Adsorbed-phase densities corresponding to the adsorption of two water molecules per surface hydroxyl group are found in the first adsorbed water layer for a wide range of surface hydroxyl densities. The densities and layer thickness values found in narrow pores indicate that patchy adsorbed layers form if not enough water molecules exist for a full layer, which coexist with dry pore surface regions. This behavior indicates cooperative adsorption effects, i.e., a preference for the formation of hydrogen bonds between water molecules bound to surface hydroxyls. In narrow pores, pore condensation limits further growth of the sorption layer, and in larger pores and at the planar quartz surface, a second adsorbed water layer is formed, which can hold up to approximately 4 additional water molecules per surface hydroxyl group. The water molecules in these thicker adsorption layers arrange such that the sorption layer density is similar to the bulk water density. Pore confinement limitations on the sorption layers are observed in pores with radii of as large as 8 nm. Molecular dynamics modeling reveals two preferential orientations for water molecules adsorbing to surface hydroxyl groups and suggests an intralayer structuring in the adsorbed monolayer. Furthermore, adsorbed water molecules in the sorption layer are bonded to the surface hydroxyl group via the donation and acceptance of hydrogen bonds.

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

Determination of Molecular Structure and Dynamics of Molten Salts by Advanced Neutron and X-ray Scattering Measurements and Computer Modeling

The design and development of fully functional Molten-Salt Reactors (MSR) require detailed knowledge of the molten salt properties in order to understand and predict the salt’s behavior. Fundamental properties of interest include molecular structure, speciation, and dynamics (such as diffusion coefficients) of salt components and dissolved corrosion and fission products. Computer modeling is necessary to predict changes in physical and chemical properties due to irradiation, burning of dissolved fuel, and corrosion. The modeling requires experimental data, and advanced neutron and x-ray scattering and spectroscopy provide the most reliable and direct determination of the structure (Pair-Distribution Functions, PDF), and dynamics of ions in the melt. This project dealt with both fluoride and chloride salts. The PDFs have been measured by a combination of neutron and x-ray diffraction. We utilized the techniques of isotope substitutions, a very powerful tool available for neutron-scattering, to extract the details of the liquid structure. Although similar measurements have been done before, modern advanced neutron and x-ray-scattering techniques allow collecting the data at much higher resolution and in a wider range of temperatures. Importantly, we were among the first to study fluoride salts by neutron scattering. The importance of impurities and their effects on salt properties have become apparent recently and so new methods of salt purification were developed. We took advantage of these developments to produce reliable data, which have been used for computer simulations of both clean salts and those with added fission and corrosion products most relevant for MSRs. Ab initio molecular dynamics simulations have been performed to understand the multi-component liquid solution, in particular solubility of impurities and thermodynamic interactions in relation to the ionic-cluster structure of the fluid. We applied machine learning to regress from the simulation and experimental data in order to develop a fast-acting model that can handle molten salt with an arbitrary (≥ 10) number of chemical elements and be able to predict chemical potential as a function of composition and temperature. This project resulted in a number of experimental and computer-simulation publications, a patent application, and numerous conference presentations (American Physical Society, American Chemical Society, and The Electrochemical Society among others). Multiple students and postdocs participated and collaborated on aspects of this project. This project seeded new collaborations between MIT and other institutions, such as the University of Massachusetts Lowell, the University of Illinois Urbana-Champaign, the University of California Berkeley, and Oak Ridge and Los Alamos National Labs. As such, this project has had a broad and lasting impact beyond its original scientific scope.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Molecular structures of residual solvent in polyacrylonitrile based electrolytes: Implications for conductivity and stability

Lithium-ion batteries increasingly play significant roles in modern technologies; however, increased energy density also raises concerns about electrolyte safety. Traditional electrolytes that use volatile organic solvents face risks of thermal runaways and fires from electrode shorting. In response, polymer-based solid electrolytes have been developed for replacement. Polyacrylonitrile (PAN) is a promising fire-resistant component for electrolyte fabrication, but its limited solubility necessitates using low-volatility solvents, which are notoriously difficult to remove in subsequent drying processes. Here, we use femtosecond two-dimensional infrared spectroscopy to provide an in-depth understanding of how residual solvent from processing affects the molecular structures and dynamics within a polymer electrolyte. To this end, linear and nonlinear infrared spectroscopies are employed to interrogate the molecular interactions in PAN-based electrolytes containing various contents of N,N-dimethylformamide (DMF). We show that the amount of DMF within the PAN electrolyte affects the Li+ structure. Further, the coordination can proceed through the carbonyl group and/or the amide nitrogen to form antiparallel structures with the nitrile groups of PAN through dipole–dipole interactions. The free motion of DMF is drastically inhibited upon interaction with Li+ and PAN, which decreases the ionic conductivity and potentially affects the stability (resistance toward removal and chemical decomposition). These findings have implications for the design and processing of solid polymer electrolytes.

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

Exploiting correlations in multi-coincidence Coulomb explosion patterns for differentiating molecular structures using machine learning

Coulomb explosion imaging (CEI) is a powerful technique for capturing the real-time motion of individual atoms during ultrafast photochemical reactions. CEI generates high-dimensional data with naturally embedded correlations that allow mapping the coordinated motion of nuclei in molecules. This enables reliable separation of competing reaction pathways and makes this approach uniquely suited for characterizing weak reaction channels. However, rich information contained in experimental CEI patterns remains largely underexploited due to challenges in visualizing correlations between multiple observables in multi-dimensional parameter space. Here we present a new approach to CEI of intermediate-sized polyatomic molecules, detecting up to eight ionic fragments in coincidence and leveraging machine-learning-based analysis to identify patterns and correlations in the resulting high-dimensional momentum-space data, enabling robust molecular structure identification and differentiation. Our approach provides high-dimensional background-free data encoding exceptionally rich structural information and establishes an automated, scalable framework for extracting insightful information from the data. As a demonstration, we apply this method to image and distinguish dichloroethylene isomers, showcasing its potential for broader applications in molecular imaging. Our results pave the way for channel-specific analysis of ultrafast structural dynamics in chemically relevant systems, particularly for disentangling mixed reaction pathways and detecting contributions from weak channels and minority species.

Chemical Physics (physics.chem-ph)↗
DOE OSTI2025

A Variational Autoencoder Model Toward Molecular Structure Representation Learning of Fuels

Here, in this work, a Variational Autoencoder (VAE)-based data-driven modeling framework is developed with the overarching goal of enabling fuel design. The VAE model is trained on a large dataset with several chemical species to learn a compressed latent space molecular representation. Chemical structure in the form of Simplified Molecular Input Line Entry System (SMILES) string is fed as input, encoded into the VAE latent space, and decoded back to the SMILES string using Long Short-Term Memory (LSTM) networks. Complexities of the VAE training loss function are thoroughly examined by varying the weightage (beta (𝜷) parameter) of the latent space regularization term, thereby assessing the balance between reconstruction accuracy and validity, and focusing on both accurate molecular structure reconstruction and latent space consistency. Two different strategies for 𝜷 variation are evaluated: linear annealing and cyclic annealing. In addition, the impact of total correlation adjustment and hierarchical priors is also studied with regard to the balance between reconstruction fidelity and latent space regularization, and potential issues such as posterior collapse, over-regularization, and poor disentanglement of latent variables. Overall, the best performance of the model is achieved with hierarchical priors and incrementally increasing 𝜷 from 0 to a threshold value of 0.25 over 75 epochs. The generative VAE model can be readily coupled with Quantitative Structure–Property Relationship (QSPR) analysis to develop an integrated end-to-end framework for fuel-property prediction and molecular design of novel promising fuels.

fuel design↗
DOE OSTI2020

Fuel molecular structure effect on autoignition of highly branched iso-alkanes at low-to-intermediate temperatures: Iso-octane versus iso-dodecane

Highly branched iso-alkanes are an important class of hydrocarbons found in conventional petroleum-derived and alternative renewable fuels used for combustion applications. Recognizing that chemical kinetics for most of these iso-alkanes, especially at low-to-intermediate temperatures, has not been well studied, an experimental and modeling investigation of two selected iso-alkanes, iso-octane (2,2,4-trimethylpentane, iC8) and iso-dodecane (2,2,4,6,6-pentamethylheptane, iC12), is conducted to understand the fuel molecular structure effect on their autoignition characteristics. Using a rapid compression machine (RCM), the ignition responses of iC8 and iC12 at varying pressures, temperatures, and equivalence ratios are characterized and compared. The newly-acquired experimental ignition delay times have been compared with the literature RCM and shock tube data, demonstrating the complementary nature of the current dataset. Further comparison of the experimental pressure traces and ignition delay times illustrates the reactivity crossover between iC8 and iC12. Namely, there exists a temperature window in the negative temperature coefficient regime within which iC12 is less reactive than iC8, but iC12 becomes more reactive outside this temperature window. Furthermore, a chemical kinetic model of iso-alkanes including both iC8 and iC12 is developed. Simulated results using this model are then compared to the experimental data obtained in this study and available in the literature, showing its ability to predict the experimental trends. Chemical kinetic analyses have also been conducted to identify the important reaction pathways controlling autoignition at varying conditions, and to elucidate the underlying mechanism leading to different reactivity trends between iC8 and iC12.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Effect of the Molecular Structure of Surface Vanadia on Activity and Regenerability of VO $x$ /In 2 O 3 Catalysts for CO 2 -Assisted Oxidative Dehydrogenation of Propane

Our recent work has reported that higher propylene selectivity and improved stability can be achieved by combining redox-active VO $x$ and basic In 2 O 3 for CO 2 -assisted oxidative dehydrogenation of propane (CO 2 -ODHP). In the present work, we continued to explore the stability and regenerability of V/In catalysts. In particular, our interest lies in identifying the effect of mono- and polyvanadate on catalytic performance and regenerability. A V/In catalyst with an increased proportion of monovanadate was prepared using the Schlenk line under moisture-free conditions (V/In–S), while the fully polymerized vanadate catalyst was prepared through a regular impregnation (V/In) for comparison. The Schlenk-line-prepared catalyst, namely, V/In–S, not only exhibits a 17–30% enhanced propylene yield at high temperatures (500–540 °C) over V/In but also presents improved stability and regenerability with nearly 88% activity recovered after regeneration in O 2 . Detailed characterizations have been performed to reveal the catalyst structure–performance relationship, including chemisorption (NH 3 /CO 2 -temperature-programmed desorption, NH 3 /CO 2 -TPD), H 2 -temperature-programmed reduction (H 2 -TPR), and spectroscopic studies [Raman spectroscopy, UV–vis diffuse reflectance spectroscopy (UV–vis DRS), near-ambient-pressure X-ray photoelectron spectroscopy (NAP-XPS), and high-sensitivity low-energy ion scattering (HS-LEIS)]. Characterization results demonstrate that compared with polyvanadates, monovanadates lead to strengthened interaction with In 2 O 3 and a more stabilized V/In surface and subsurface, as well as improved redox properties of VO $x$ . These advantages give rise to the observed enhancement in activity, stability, and regenerability. In conclusion, these findings advance the understanding of the relationship between the activity/stability and the molecular structure of surface oxide species (vanadia) and the interplay between acid–base interactions and redox properties of mixed metal-oxide catalysts for efficient CO 2 -ODHP.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Autonomous Molecular Structure Imaging with High-Resolution Atomic Force Microscopy for Molecular Mixture Discovery

Due to its single-molecule sensitivity, high-resolution atomic force microscopy (HR-AFM) has proved to be a valuable and uniquely advantageous tool to study complex molecular mixtures, which hold promise for developing clean energy and achieving environmental sustainability. However, significant challenges remain to achieve the full potential of the sophisticated and time-consuming experiments. Automation combined with machine learning (ML) and artificial intelligence (AI) is key to overcoming these challenges. Here we present Auto-HR-AFM, an AI tool to automatically collect HR-AFM images of petroleum-based mixtures. In this study, we trained an instance segmentation model to teach Auto-HR-AFM how to recognize features in HR-AFM images. Auto-HR-AFM then uses that information to optimize the imaging by adjusting the probe-molecule distance for each molecule in the run. Auto-HR-AFM is the initial tool that will lead to fully automated scanning probe microscopy (SPM) experiments, from start to finish. This automation will allow SPM to become a mainstream characterization technique for complex mixtures, an otherwise unattainable target.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Molecular Structure and Electron Affinity of Metal-Solvent Complexes: Insights from Density Functional Theory Simulations

A molecular level understanding of the structure and energetics of the monovalent and divalent metal ion complexes is of great importance for development of next-generation batteries. Here, Density Functional Theory (DFT) simulations at the ωb97xD/6-31 + G(d,p) level of theory are performed to investigate the interaction of metal ions (Li + , Na + , K + , Mg 2+ , Ca 2+ , Zn 2+ ) with 26 organic solvent molecules. The reduction energetics (electron affinity and reduction potential) and structural responses of the solvent molecules and the molecular complexes are discussed. The DFT calculations are carried out to investigate the structure, energetics and electron affinities of chelated complexes of water (H 2 O), tetrahydrofuran (THF) and di-methoxy ethane (DME) solvent molecules. Additionally, ab initio dynamic simulations (AIMD) at 298 K using atom centered density matrix propagation (ADMP) formalism are performed to understand the spontaneous structure formation upon electron attachment of the metal ion-solvent complexes. The ADMP simulations indicate the decomposition of Mg + -(DME) 3 complex via cleavage of C–O bond of one of the three DME molecules indicating irreversible decomposition of DME in the presence of the Mg + radical. We believe that the data collected as part of this investigation serves as a library of fundamental knowledge towards a deeper understanding of the electrode-electrolyte interfacial reactions.

25 ENERGY STORAGE↗
DOE OSTI2026

Imaging Three-Dimensional Molecular Structure and Dynamics with Multiparticle Covariance and Cumulant Coulomb Explosion Analysis

Coulomb explosion imaging (CEI) provides a direct means of imaging molecular geometry by correlating fragment ion momenta following the fragmentation of a molecular polycation. Here, we demonstrate the use of three-body covariance and four-body cumulant analysis to extract three-dimensional (3D) structural information from the X-ray-induced Coulomb explosion of tert-butyl iodide (C4H9I). Site-selective ionization at the iodine 4d edge with intense femtosecond soft X-ray pulses from an X-ray free-electron laser (XFEL) enables rapid charge buildup and molecular breakup. By correlating ionic fragments in the molecular frame, we isolate complete dissociation channels and reveal subtle structural changes, such as umbrella-type motion of the branched alkyl chain, during the ionization process. Comparison with point-charge simulations of the Coulomb explosion shows close agreement, validating the approach. Furthermore, these results establish covariance/cumulant mapping as a powerful strategy for imaging complex three-dimensional molecular structures and point the way toward time-resolved CEI using both XFEL and tabletop sources for capturing ultrafast structural dynamics.

Imaging↗
DOE OSTI2023

Controlling Molecular Structure and Spin with Multiconfigurational Quantum Chemistry (Final Technical Report)

For many first-row transition metal complexes, structure-property relationships can be obtained from high-level molecular geometry optimizations and subsequent electronic structure studies. The project funded under this award utilized newly implemented fully internally contracted (FIC) nuclear gradients for extended multi-state (XMS) complete active space second-order multireference perturbation theory (CASPT2) to explore geometry changes in first-row transition metal coordination complexes. At the start of the project, only one full geometry optimization using FIC-CASPT2 analytical gradients had been reported (J. Chem. Theory Comput., 2016, 12 (8), 3781), and many open-questions regarding the performance and achievable accuracy in applying such computations to larger complexes persisted. Key deliverables in the report include the implementation of the numerical Hessian and subsequent vibrational analysis in the BAGEL program package. This includes both full Hessian vibrational analysis (FHVA) and a partial Hessian vibrational analysis (PHVA). The latter of which allows us to reduce the significant cost of computing the vibrational frequencies in a large molecule by focusing on the modes of highest interest. The gradient code also proved useful in the development of an approach to improve the Hubbard-U correction by removing bias in predicting spin-splitting in Fe(II) complexes via plane-wave density functional theory (DFT). Finally, we showed for three families of complexes (spin-crossover (SCO) complexes, metallocorroles complexes, and those with metal-metal bonds) that CASPT2 can result in good molecular geometries and established best practices in undertaking this work. We are now using this approach in collaborative projects with experimental groups, which would not have been possible at the start of this project. A common theme also arose through this work that static and dynamic correlation must be recovered in a balanced way to yield quantitative results. By systematically varying how both effects were included, we were able to make key chemical insights. This work supported the training of two postdoctoral scholars, one graduate student, and one undergraduate student in applying high-level wavefunction based methods to challenging systems.

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

Molecular structure determination: Equilibrium structure of pyrimidine (m-C 4 H 4 N 2 ) from rotational spectroscopy (reSE) and high-level ab initio calculation (re) agree within the uncertainty of experimental measurement

The pure rotational spectrum of pyrimidine (m-C 4 H 4 N 2 ), the meta-substituted dinitrogen analog of benzene, has been studied in the millimeter-wave region from 235 GHz to 360 GHz. The rotational spectrum of the ground vibrational state has been assigned and fit to yield accurate rotational and distortion constants. Over 1700 distinct transitions were identified for the normal isotopologue in its ground vibrational state and least-squares fit to a partial sextic S-reduced Hamiltonian. Transitions for all four singly substituted 13 C and 15 N isotopologues were observed at natural abundance and were likewise fit. Deuterium-enriched samples of pyrimidine were synthesized, giving access to all eleven possible deuterium-substituted isotopologues, ten of which were previously unreported. Experimental values of rotational constants and computed values of vibration–rotation interaction constants and electron-mass corrections were used to determine semi-experimental equilibrium structures (r e SE ) of pyrimidine. The r e SE structure obtained using coupled-cluster with single, double, and perturbative triple excitations [CCSD(T)] corrections shows exceptional agreement with the re structure computed at the CCSD(T)/cc-pCV5Z level (≤0.0002 Å in bond distance and ≤0.03° in bond angle). Of the various computational methods examined, CCSD(T)/cc-pCV5Z is the only method for which the computed value of each geometric parameter lies within the statistical experimental uncertainty (2σ) of the corresponding semi-experimental coordinate. The exceptionally high accuracy and precision of the structure determination is a consequence of the large number of isotopologues measured, the precision and extent of the experimental frequency measurements, and the sophisticated theoretical treatment of the effects of vibration–rotation coupling and electron mass. Taken together, these demanding experimental and computational studies establish the capabilities of modern structural analysis for a prototypical monocyclic aromatic compound.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Integrative visualization of the molecular structure of a cellular microdomain

Abstract An integrative approach to visualization is used to create a visual snapshot of the structural biology of the polar microdomain of Caulobacter crescentus . The visualization is based on the current state of molecular and cellular knowledge of the microdomain and its cellular context. The collaborative process of researching and executing the visualization has identified aspects that are well determined and areas that require further study. The visualization is useful for dissemination, education, and outreach, and the study lays the groundwork for future 3D modeling and simulation of this well‐studied example of a cellular condensate.

59 BASIC BIOLOGICAL SCIENCES↗