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DOE OSTI2025

Probing the shear-induced microstructure of a smectite clay aqueous suspensions using rheo-USANS and rheo-SIPLI measurements

Hypothesis: The static microstructure of aqueous sodium-montmorillonite (Na-Mt) suspensions at low ionic strengths (where Particle Size/Debye Length ≈1) exhibits both the particle–particle ordering as well as aggregation with repulsive ordered domains having characteristic optical birefringence and attractive aggregated entities larger than 20 µm resulting in ever-increasing yield stresses also known as physical aging-rejuvenation behavior. We hypothesize that the attractive particle–particle aggregation is the underlying cause behind the physical aging-rejuvenation behavior observed in Na-Mt suspensions with no contribution from structural dynamics driven by repulsive particle–particle ordering or jamming. Experiments: We investigate the shear-induced microstructure of aqueous Na-Mt suspensions in the sol and gel state using rheo-ultra-small angle neutron scattering (rheo-USANS) experiments at shear rates of 1, 50, 500, and 2000 s −1 . We also perform rheo-shear-induced polarization light imaging (rheo-SIPLI) experiments to relate ordering with shearing and aging. Findings: Shearing the suspensions at low to moderate shear rates induces particle–particle aggregation and shearing at high shear rates induces the breakage of particle–particle aggregation in the sol and gel states, suggesting the microstructural aggregation in the sol and gel state is shear sensitive and a full rejuvenation or breakage of particle–particle aggregation is only achieved at a minimum critical shear rate. The rheo-SIPLI experiments reveal that the sol and gel state exhibited strong Maltese cross patterns at a shear rate of 1000 s −1 , indicating particle–particle ordering. Post shearing, the gel exhibited temporal evolution of storage modulus without any noticeable influence on the appearance of the Maltese cross pattern indicating physical aging and particle ordering are distinct length scale phenomena in Na-Mt suspensions and the physical aging-rejuvenation behaviour is a feature of particle–particle aggregation as opposed to ordering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2011

Numerical Simulations of Single and Multiple Scattering by Fractal Ice Clusters

We consider the scattering model in the form of a vertically and horizontally homogeneous particulate slab of an arbitrary optical thickness composed of widely separated fractal aggregates built of small spherical ice monomers. The aggregates are generated by applying three different approaches, including simulated cluster-cluster aggregation (CCA) and diffusion-limited aggregation (DLA) procedures. Having in mind radar remote-sensing applications, we report and analyze the results of computations of the backscattering circular polarization ratio obtained using efficient superposition T-matrix and vector radiative-transfer codes. The computations have been performed at a wavelength of 12.6 cm for fractal aggregates with the following characteristics: monomer refractive index m=1.78+i0.003, monomer radius r=1 cm, monomer packing density p=0.2, overall aggregate radii R in the range 4<=R<=10 cm and fractal dimensions D(sub f) 2.5 and 3. We show that for aggregates generated with simulated CCA and DLA procedures, the respective values of the backscattering circular polarization ratio differ weakly for D(sub f) 2.5, but the differences can increase somewhat for D(sub f)3, especially in case of an optically semi-infinite medium. For aggregates with a spheroidal overall shape, the dependence of the circular polarization ratio on the cluster morphology can be quite significant and increases with increasing the aspect ratio of the circumscribing spheroid.

Dlugach, Janna M.↗

NASA NTRS2013

SNPP VIIRS Spectral Bands Co-Registration and Spatial Response Characterization

The Visible Infrared Imager Radiometer Suite (VIIRS) instrument onboard the Suomi National Polar‐orbiting Partnership (SNPP) satellite was launched on 28 October 2011. The VIIRS has 5 imagery spectral bands (I-bands), 16 moderate resolution spectral bands (M-bands) and a panchromatic day/night band (DNB). Performance of the VIIRS spatial response and band-to-band co-registration (BBR) was measured through intensive pre-launch tests. These measurements were made in the non-aggregated zones near the start (or end) of scan for the I-bands and M-bands and for a limited number of aggregation modes for the DNB in order to test requirement compliance. This paper presents results based on a recently re-processed pre-launch test data. Sensor (detector) spatial impulse responses in the scan direction are parameterized in terms of ground dynamic field of view (GDFOV), horizontal spatial resolution (HSR), modulation transfer function (MTF), ensquared energy (EE) and integrated out-of-pixel (IOOP) spatial response. Results are presented for the non-aggregation, 2-sample and 3-sample aggregation zones for the I-bands and M-bands, and for a limited number of aggregation modes for the DNB. On-orbit GDFOVs measured for the 5 I-bands in the scan direction using a straight bridge are also presented. Band-to-band co-registration (BBR) is quantified using the prelaunch measured band-to-band offsets. These offsets may be expressed as fractions of horizontal sampling intervals (HSIs), detector spatial response parameters GDFOV or HSR. BBR bases on HSIs in the non-aggregation, 2-sample and 3-sample aggregation zones are presented. BBR matrices based on scan direction GDFOV and HSR are compared to the BBR matrix based on HSI in the non-aggregation zone. We demonstrate that BBR based on GDFOV is a better representation of footprint overlap and so this definition should be used in BBR requirement specifications. We propose that HSR not be used as the primary image quality indicator, since we show that it is neither an adequate representation of the size of sensor spatial response nor an adequate measure of imaging quality.

Suomi NPP VIIRS↗

NASA NTRS2022

Optical properties of morphologically complex black carbon aerosols: Effects of coatings

Optical properties are computed for fractal-like aggregate black carbon (BC) aerosols coated with different substances. Two models are used for these aerosols: (i) the coated aggregate model (model I), where coating is added to the voids and surroundings of BC fractal-like aggregates; and (ii) the closed-cell aggregate model (model II), where coating is added concentrically to each monomer of BC fractal-like aggregates. Our results favor choosing the coated aggregate model (model I) to simulate scattering and absorption by coated BC aerosols because this model is morphologically more realistic, and because this model yields mass absorption cross section (MAC) and backscattering linear depolarization ratio (LDR) values that are consistent with field measurements. Moreover the corresponding computed degree of linear polarization (DoLP) and LDR values are very sensitive to changes in the coating volume fraction (fvol) and the coating refractive index (m). With the same absorbing BC core, the MAC value increases steadily with increasing fvol and m values. For example, using a density of 1.8 g/cm 3 and BC refractive index 1.95 + i0.79, the calculated MAC values for uncoated BC aggregates range from 6.2 to 6.8 m 2 /g at 0.55 µm. When coating material is applied to the BC aggregates, the calculated MAC values for model I particles increase to between 9.8 and 13.2 m 2 /g (depending on m) when fvol = 87.5%. The backscattering LDR values also tend to increase with the increasing m values for the shapes and sizes considered in our study. For model I particles, the backscattering LDR values span a wide range of 4.2–27.8% at a wavelength of 0.35 µm at fvol = 87.5% when m increases from 1.33 to 1.55. Our results are relevant to analyses of polarimetric and lidar observations of smoke particles, especially when these particles undergo hygroscopic growth.

Black carbon aerosols↗

DOE OSTI2024

An ion specific continuum model on ionic surfactant's binary phase diagram in aqueous solution

Here, a continuum aggregation model is proposed to account for specific ion effects, enabling accurate phase diagrams calculations for the micellar, cylindrical and lamellar aggregates of sodium/potassium carboxylate surfactants in aqueous solution across a range of temperatures. Three groups of concentrations at distinctive temperatures are fitted to build empirical temperature dependence given the limited availability of relevant experimental measurements. The specific ion effects are manifested in the aggregates' surface tension as well as in the distributions of counter-ions' concentrations in the vicinity of the aggregates. The aggregates' geometric sizes are well-reproduced. The differential evolution algorithm is applied to address boundary conditions of the electrostatic potential, aggregate size optimization as well as the equilibrium of monomers transferring between the aggregate and aqueous region.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2005

Chemical colloids versus biological colloids: a comparative study for the elucidation of the mechanism of protein fiber formation

Fiber formation from murine serum amyloid A1 (SAA) was compared to the linear aggregation and fiber formation of colloidal gold particles. Here we report the similarities of these processes. Upon incubation with acetic acid, SAA misfolds and adopts a new conformation, which we termed saa. saa apparently is less soluble than SAA in aqueous solution; it aggregates and forms nucleation units and then fibers. The fibers appear as a string of the nucleation units. Additionally, an external electric field promotes saa fiber formation. These properties of saa are reminiscent of colloidal gold formation from gold ions and one-dimensional aggregation of the gold colloids. Colloidal gold particles were also found to be capable of aggregating one-dimensionally under an electric field or in the presence of polylysine. These gold fibers resembled in structure that of saa fibers. In summary, protein aggregation and formation of fibers appear to follow the generalized principles derived in colloidal science for the aggregation of atoms and molecules, including polymers such as polypeptides. The analysis of colloidal gold formation and of one-dimensional aggregation provides a simple model system for the elucidation of some aspects of protein fiber formation.

Colloids↗

NASA NTRS2004

"Smart" Magnetic Fluids Experiment Operated on the International Space Station

InSPACE is a microgravity fluid physics experiment that was operated on the International Space Station (ISS) in the Microgravity Science Glovebox from late March 2003 through early July 2003. (InSPACE is an acronym for Investigating the Structure of Paramagnetic Aggregates From Colloidal Emulsions.) The purpose of the experiment is to obtain fundamental data of the complex properties of an exciting class of smart materials termed magnetorheological (MR) fluids. MR fluids are suspensions, or colloids, comprised of small (micrometer-sized) superparamagnetic particles in a nonmagnetic medium. Colloids are suspensions of very small particles suspended in a liquid. (Examples of other colloids are blood, milk, and paint.) These controllable fluids can quickly transition into a nearly solid state when exposed to a magnetic field and return to their original liquid state when the magnetic field is removed. Controlling the strength of the magnetic field can control the relative stiffness of these fluids. MR fluids can be used to improve or develop new seat suspensions, robotics, clutches, airplane landing gear, and vibration damping systems. The principal investigator for InSPACE is Professor Alice P. Gast of the Massachusetts Institute of Technology (MIT). The InSPACE hardware was developed at the NASA Glenn Research Center. The InSPACE samples were delivered to the ISS in November 2002, on the Space Shuttle Endeavour, on Space Station Utilization Flight UF-2/STS113. Operations began on March 31, 2003, with the processing of three different particle size samples at multiple test parameters. This investigation focused on determining the structural organization of MR colloidal aggregates when exposed to a pulsing magnetic field. On Earth, the aggregates take the shape of footballs with spiky tips. This characteristic shape may be influenced by the pull of gravity, which causes most particles initially suspended in the fluid to sediment, (i.e., settle and collect at the bottom of the cell). In the absence of sedimentation effects on the ISS, the behavior and shape of these MR aggregate structures are dominated exclusively by magnetic and surface tension forces. The microscopic detail of these structures was imaged under two orthogonal camera views. The video was downlinked to the InSPACE team at Glenn's Telescience Support Center and to MIT and also recorded onboard the ISS on videotapes that will be brought back to the ground by the space shuttles. The study examined the effect on the structure formation by varying the magnetic field strength and pulse frequency, and particle size. Fundamental data that characterized the structure formation were obtained. InSPACE completed its last planned test run on July 2, 2003. Operations occurred on 21 days over approximately a 3-month period. Forty-one test points were completed during 26 test runs. During the initial testing, the procedures followed by the crew were modified to maximize the observation of some unexpected and interesting aggregate behavior. As a result Dr. Gast has reported on the formation of aggregate shapes that are more extended and diverse than those observed on the ground. Sheets of magnetic material folded over in a labyrinth pattern and large columnar aggregates with complex interfaces with the surrounding fluid are examples of the interesting structures that have been observed on the ISS. In light of these early findings, the understanding of the fundamental properties of MR fluids on the basis of ground-based observations may need to be reconsidered.The experiments on the ISS have provided a vast amount of video data for analysis. While this analysis is ongoing, plans are being made for additional experimental runs. For this purpose, additional hardware and cells containing samples of different magnetic particles and sizes are being fabricated for a future launch to the ISS. The InSPACE hardware will remain on orbit until this testing is completed.

Agui, Juan H.↗

NASA NTRS2014

Soot Superaggregates from Flaming Wildfires and Their Direct Radiative Forcing

Wildfires contribute significantly to global soot emissions, yet their aerosol formation mechanisms and resulting particle properties are poorly understood and parameterized in climate models. The conventional view holds that soot is formed via the cluster-dilute aggregation mechanism in wildfires and emitted as aggregates with fractal dimension D(sub f) approximately equals 1.8 mobility diameter D(sub m) (is) less than or equal to 1 micron, and aerodynamic diameter D(sub a) (is) less than or equal to 300 nm. Here we report the ubiquitous presence of soot superaggregates (SAs) in the outflow from a major wildfire in India. SAs are porous, low-density aggregates of cluster-dilute aggregates with characteristic D(sub f) approximately equals 2.6,D(sub m) (is) greater than 1 micron, and D(sub a) is less than or equal to 300 nm that form via the cluster-dense aggregation mechanism.We present additional observations of soot SAs in wildfire smoke-laden air masses over Northern California, New Mexico, and Mexico City. We estimate that SAs contribute, per unit optical depth, up to 35% less atmospheric warming than freshly-emitted (D(sub f) approximately equals 1.8) aggregates, and approximately equals 90% more warming than the volume-equivalent spherical soot particles simulated in climate models.

SAS↗

DOE OSTI2025

Size-Transferable Prediction of Excited State Properties for Molecular Assemblies with a Machine Learning Exciton Model

Computational modeling of the excited states of molecular aggregates faces significant computational challenges and size heterogeneity. Current machine learning (ML) models, typically trained on specific-sized aggregates, struggle with scalability. We found that the exciton model Hamiltonian of large aggregates can be decomposed into dimer pairs, allowing an ML model trained on dimers to reconstruct Hamiltonians for aggregates of any size. We also proposed a new method to address the phase-correction problem by introducing coupling terms’ approximations. Our model accurately predicted the excitation energies of the trimer and tetramer of perylene and tetracene and estimated S1 oscillator strengths of perylene aggregates. Leveraging our ML model, the optical gaps of nanosized perylene aggregates with up to 50 monomers are analyzed, qualitatively revealing the role of different couplings on their size dependency. Future work will explore transferability across different monomers to predict optical properties in heterogeneous assemblies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Predicting Particle-Size Distributions in Fuel-Cell Inks

Prediction of the catalyst-activated carbon particle sizes of fuel-cell inks remains a critical challenge in enhancing the performance and durability of fuel cells. The performance and structural integrity of the catalyst layers in the cell depend not only on the properties of the ionomer, but also on the carbon supports that host the catalyst. To investigate how these carbon aggregate structures form, we present a model that calculates the cooperative size distributions of ionomer and carbon aggregates in various water/alcohol mixtures and compares those results to available experimental data. Aggregation of both the suspended ionomers and the carbon particles is interwoven as the carbon aggregation depends heavily on the ionic strength of its environment, namely protons dissociating from the ionomer’s sulfonic-acid-group side chains. We demonstrate that the surrounding mixed solvent as well as Nafion TM binder concentration strongly influence the degree of aggregation for carbon particles. The validated model provides a framework for exploring aggregation under a wide range of conditions for various electrochemical-technology inks.

Srivastav, Harsh [University of California, Berkel↗

DOE OSTI2025

Differentially Private Adaptive Noise Injection (DP-ANI) v1.0

Location data is collected from users continuously to understand their mobility patterns. Releasing the user trajectories may compromise user privacy. Therefore, the general practice is to release aggregated location datasets. However, private information may still be inferred from an aggregated version of location trajectories. Differential privacy (DP) protects the query output against inference attacks regardless of background knowledge. This software implements a differential privacy-based privacy model that protects the user's origins and destinations from being inferred from aggregated mobility datasets. This is achieved by injecting Planar Laplace noise to the user origin and destination GPS points. The noisy GPS points are then transformed into a link representation using a link-matching algorithm. Finally, the link trajectories form an aggregated mobility network. The injected noise level is selected using the Sparse Vector Mechanism. This DP selection mechanism considers the link density of the location and the functional category of the localized links. Compared to the different baseline models, including a k-anonymity method, our differential privacy-based aggregation model offers query responses that are close to the raw data in terms of aggregate statistics at both the network and trajectory-levels with maximum 9% deviation from the baseline in terms of network length.

Peisert, Sean [Lawrence Berkeley National Laborato↗

DOE OSTI2024

Sensitivity of Arctic Clouds to Ice Microphysical Processes in the NorESM2 Climate Model

Abstract Ice formation remains one of the most poorly represented microphysical processes in climate models. While primary ice production (PIP) parameterizations are known to have a large influence on the modeled cloud properties, the representation of secondary ice production (SIP) is incomplete and its corresponding impact is therefore largely unquantified. Furthermore, ice aggregation is another important process for the total cloud ice budget, which also remains largely unconstrained. In this study, we examine the impact of PIP, SIP, and ice aggregation on Arctic clouds, using the Norwegian Earth System Model, version 2 (NorESM2). Simulations with both prognostic and diagnostic PIP show that heterogeneous freezing alone cannot reproduce the observed cloud ice content. The implementation of missing SIP mechanisms (collisional breakup, drop shattering, and sublimation breakup) in NorESM2 improves the modeled ice properties, while improvements in liquid content occur only in simulations with prognostic PIP. However, results are sensitive to the description of collisional breakup. This mechanism, which dominates SIP in the examined conditions, is very sensitive to the treatment of the sublimation correction factor, a poorly constrained parameter that is included in the utilized parameterization. Finally, variations in ice aggregation treatment can also significantly impact cloud properties, mainly through their impact on collisional breakup efficiency. Overall, enhancement in ice production through the addition of SIP mechanisms and the reduction in ice aggregation (in line with radar observations of shallow Arctic clouds) result in enhanced cloud cover and decreased TOA radiation biases, compared to satellite measurements, especially during the cold months. Significance Statement Arctic clouds remain a large source of uncertainty in projections of the future climate due to the poor representation of the microphysical processes that govern their life cycle. Ice formation is among the least understood processes. While it is widely recognized that better constraints on primary ice production (PIP) are needed to improve existing parameterizations, we show that secondary ice production (SIP) and ice aggregation can have also a significant impact on ice number concentrations. Constraining ice formation through the addition of missing SIP mechanisms and reducing ice aggregation can improve the representation of the cloud macrophysical properties and enhance total cloud cover in the Arctic region, which in turn contributes to decreased TOA radiation biases in the cold months.

Meteorology & Atmospheric Sciences↗

NASA NTRS1979

Microcharacterization of 'Brownlee' particles - Features which distinguish interplanetary dust from meteorites

The internal structure and chemistry of six 'chondritic' dust aggregates collected by U-2 aircraft in the upper atmosphere were examined. Large variations in major element chemistry occurred over submicron distances in all aggregates suggesting that the aggregates represent material distinct from most meteoritic material. The crystals are usually coated with, or embedded in, an amorphous material which is indigenous to the aggregates; it is responsible for the lumpy, reentrant structure of whole aggregates in secondary electron images. These results also suggest that the dust aggregates constitute a source of extraterrestrial material different from meteorites.

Fraundorf, P.↗

NASA NTRS1992

Approximation methods for stochastic petri nets

Stochastic Marked Graphs are a concurrent decision free formalism provided with a powerful synchronization mechanism generalizing conventional Fork Join Queueing Networks. In some particular cases the analysis of the throughput can be done analytically. Otherwise the analysis suffers from the classical state explosion problem. Embedded in the divide and conquer paradigm, approximation techniques are introduced for the analysis of stochastic marked graphs and Macroplace/Macrotransition-nets (MPMT-nets), a new subclass introduced herein. MPMT-nets are a subclass of Petri nets that allow limited choice, concurrency and sharing of resources. The modeling power of MPMT is much larger than that of marked graphs, e.g., MPMT-nets can model manufacturing flow lines with unreliable machines and dataflow graphs where choice and synchronization occur. The basic idea leads to the notion of a cut to split the original net system into two subnets. The cuts lead to two aggregated net systems where one of the subnets is reduced to a single transition. A further reduction leads to a basic skeleton. The generalization of the idea leads to multiple cuts, where single cuts can be applied recursively leading to a hierarchical decomposition. Based on the decomposition, a response time approximation technique for the performance analysis is introduced. Also, delay equivalence, which has previously been introduced in the context of marked graphs by Woodside et al., Marie's method and flow equivalent aggregation are applied to the aggregated net systems. The experimental results show that response time approximation converges quickly and shows reasonable accuracy in most cases. The convergence of Marie's method and flow equivalent aggregation are applied to the aggregated net systems. The experimental results show that response time approximation converges quickly and shows reasonable accuracy in most cases. The convergence of Marie's is slower, but the accuracy is generally better. Delay equivalence often fails to converge, while flow equivalent aggregation can lead to potentially bad results if a strong dependence of the mean completion time on the interarrival process exists.

Jungnitz, Hauke Joerg↗

NASA NTRS1992

Determination of monomer concentrations in crystallizing lysozyme solutions

We have developed a non-optical technique for the study of aggregation in lysozyme and other protein solutions. By monitoring the rate at which lysozyme traverses a semipermeable membrane it was possible to quantitate the degree of aggregation in supersaturated solutions. Using this technique, we have measured the concentration of monomers and larger aggregates in under- and oversaturated lysozyme solutions, and in the presence of crystals, at pH 4.0 and 3 percent NaCl (0.1M NaAc). Comparison of these concentration profiles with (110) face growth rate data supports the theory that tetragonal lysozyme crystals grow by addition of preformed aggregates and not by monomer addition. The data suggest that a considerable population of aggregates larger than dimers are present at lysozyme concentrations above 22 mg/ml. Determination of dimer concentrations, and equilibrium constants for subsequent aggregation levels, are currently underway.

Wilson, L. J.↗

NASA NTRS1994

Coagulation of grains in static and collapsing protostellar clouds

We simulate collisional evolution of grains in dense turbulent molecular cloud cores (or Bok globules) in static equilibrium and free-fall collapse, assuming spherical symmetry. Relative velocities are due to thermal motions, differential settling, and turbulence, with the latter dominant for sonic turbulence with an assumed Kolmogorov spectrum. Realistic criteria are used to determine outcomes of collisions (coagulation vs. destruction) as functions of particle size and velocity. Results are presented for a variety of cloud parameters (radial density profile, turbulent velocity) and particle properties (density, impact strength). Results are sensitive to the assumed mechanical properties (density and impact strength) of grain aggregates. Particle growth is enhanced if aggregates have low density or fractal structures. On a timescale of a few Myr, an initial population of 0.1 micrometers grains may produce dense compact particles approximately 1 micrometer in size, or fluffy aggregates approximately 100 micrometers. For impact strengths less than or equal to 10(exp 6) ergs/g, a steady state is reached between coagulation of small grains and collisional disruption of larger aggregates. Formation of macroscopic aggregates requires high mechanical strengths and low aggregate densities. We assume sonic turbulence during collapse, with varied eddy size scales determining the dissipation rate or turbulence strength. The degree of collisional evolution during collapse is sensitive to the assumed small-scale structure (inner sc ale) of the turbulence. Weak turbulence results in few collisions and preserves the precollapse particle size distribution with little change. Strong turbulence tends to produce net destruction, rather than particle growth, during infall, unless inpact strengths are greater than 10(exp 6)ergs/g.

Weidenschilling, S. J.↗

NASA NTRS2012

Integrating Engineering Data Systems for NASA Spaceflight Projects

NASA has a large range of custom-built and commercial data systems to support spaceflight programs. Some of the systems are re-used by many programs and projects over time. Management and systems engineering processes require integration of data across many of these systems, a difficult problem given the widely diverse nature of system interfaces and data models. This paper describes an ongoing project to use a central data model with a web services architecture to support the integration and access of linked data across engineering functions for multiple NASA programs. The work involves the implementation of a web service-based middleware system called Data Aggregator to bring together data from a variety of systems to support space exploration. Data Aggregator includes a central data model registry for storing and managing links between the data in disparate systems. Initially developed for NASA's Constellation Program needs, Data Aggregator is currently being repurposed to support the International Space Station Program and new NASA projects with processes that involve significant aggregating and linking of data. This change in user needs led to development of a more streamlined data model registry for Data Aggregator in order to simplify adding new project application data as well as standardization of the Data Aggregator query syntax to facilitate cross-application querying by client applications. This paper documents the approach from a set of stand-alone engineering systems from which data are manually retrieved and integrated, to a web of engineering data systems from which the latest data are automatically retrieved and more quickly and accurately integrated. This paper includes the lessons learned through these efforts, including the design and development of a service-oriented architecture and the evolution of the data model registry approaches as the effort continues to evolve and adapt to support multiple NASA programs and priorities.

Carvalho, Robert E.↗

DOE OSTI2025

Coarse-grained molecular dynamics simulation of solvent-dependent cellulose nanofiber interactions

Associations between cellulose are important both in biofuel production and in the use of cellulose for biomaterials. Cellulose nanofibers (CNFs) are sustainable, strong, light-weight alternatives to traditional materials in manufacturing, but are challenging to obtain due to irreversible aggregation in solution during preparative fibrillation. Therefore, it is imperative to understand the underlying factors driving aggregation with a view to designing solvents that can effectively compete with interfiber interactions, hence reducing aggregation. Molecular dynamics (MD) simulation at atomic detail can provide useful information on local interactions. However, the length and timescales accessible are too short to fully capture association processes. Here, we provide a method for accessing the longer length and timescales required using coarse-grained (CG) MD simulations with a MARTINI force field to calculate the interaction behavior of CNFs in three selected solvents: NaOH-urea-water, acetone, and neat water. The CG results are consistent with our prior all-atom MD and with previous experimental results. While acetone is found not to be an effective solvent, urea and ionic moieties in NaOH-urea-water not only solvate the fibrils but also improve the confinement of water molecules around them as shown by the solvent residence times and mean-square displacements. Overall, the presence of urea and ions reduces the likelihood of aggregation in multi-CNF systems relative to neat water irrespective of whether the hydrophobic or hydrophilic CNF surfaces are interacting. In conclusion, the CG method shows clear promise for selecting potential high-performance solvents for experimental prioritization in bioenergy and biomaterials research in a relatively fast manner as well as for understanding the aggregation and rheological behavior of CNF-solvent systems.

aggregation↗