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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Three-Dimensional Pore Networks in Miocene Stevens Sandstone of California: Implications for CO 2 Geologic Storage

The Miocene Stevens Sandstone in the San Joaquin Basin of California is increasingly recognized as a promising candidate for CO 2 geological storage due to the enormous storage capacity, proven sealing, and existing infrastructure. In this study, computed microtomography imaging and pore network modeling were employed to investigate the influence of pore geometry and wettability on the CO 2 injectivity and residual trapping. Image analysis revealed that a significant fraction of the cement and matrix consists of microporous regions. The microporosity can substantially increase the overall pore space, yet its contribution to permeability remains modest, particularly in samples with low permeability. The intrinsic heterogeneity of turbidite reservoirs further complicates the reservoir properties among different layers. Two-phase flow simulations under varying wettability conditions (water-wet, weak water-wet, and neutral-wet) demonstrated that the CO 2 injection is predominantly controlled by macropores. CO 2 invades microporous regions only after these larger pores are filled. The presence of microporosity leads to a decrease in both initial and residual CO 2 saturations, with the magnitude of the reduction being influenced by wettability. Neutral-wet scenarios exhibit higher CO 2 mobility and thus lower residual trapping than water-wet scenarios. The results imply that heterogeneity in pore geometry and cement distribution across different layers can result in stratified CO 2 flow pathways, complicating efforts to predict injection performance. Overall, the Stevens Sandstone shows considerable promise for CO 2 geologic storage, but effective implementation will require detailed characterization of the pore structure as well as the integration of reactive fluid flow to account for potential mineral dissolution and fines migration.

fluids↗
DOE OSTI2026

Protein Adhesion on Semi-Fluorinated Polystyrene Surfaces in Static and Dynamic Measurements

Reducing protein adhesion is a critical strategy in fouling-resistant material innovation, with broad applications spanning biomedical and healthcare devices, biosensors, industrial and environmental systems, and other important technological domains. Here, in this study, we elucidated protein adhesion behavior on polystyrene-based thin films by neutron reflectometry (NR) and quartz crystal microbalance with dissipation (QCM-D), using both lysozyme and bovine serum albumin (BSA) as model proteins. To this end, semifluorinated polystyrene thin films with gradient wettability and surface energy were fabricated through dry processing using plasma oxidation and gas-phase deposition. Although it is believed that a fully fluorinated alkyl chain offers extremely low surface energy, thus rejecting foulants, and has been used in many fouling-resistant surface designs, enhanced protein–surface interactions were observed consistently in NR and QCM-D results, due to the combined effects of surface morphology and chemistry. On the contrary, depositing shorter fluorinated silane onto a hydrophilic PS surface contributed to a more homogeneous nanoscale fluorine coating, resulting in less initial protein adsorption and improved surface recovery. Comparative analysis of proteins with different sizes on the nanopatterned semifluorinated surface revealed the influence of molecular characteristics on surface interactions. Lysozyme, being smaller and more compact, showed faster adsorption kinetics and higher surface coverage but largely reversible binding, whereas BSA, with its larger and more flexible structure, formed broader and more stable interfacial layers. This study fills the gap in understanding protein adhesion within the range of hydrophobicity (water contact angle ∼90°), as current strategies often associate with extreme hydrophilic and superhydrophobic surfaces due to hydration or low-surface-energy rejection mechanisms, respectively. It also provides in-depth insights into current combinatorial fouling-resistant surface design.

Yuan, Yue [Oak Ridge National Laboratory (ORNL), O↗
DOE OSTI2020

Analysis of Laminar Convective Heat Transfer Over Structured Non-Wetting Surfaces

Structured non-wetting surfaces provide alternating no-slip and partial slip boundary conditions to the fluid flow which, in turn, affects the convective heat transfer performance over the surfaces. In this work, an analytical model is developed for the interfacial Nusselt number, the overall Nusselt number and a thermal hydraulic performance factor for fluid flow in a cylinder patterned with structured non-wetting surfaces, for the two cases of uniform wall heat flux and uniform wall temperature. In addition, by considering the stability of the Cassie state of wettability and its transition to the Wenzel state for flow over superhydrophobic surfaces, the present model overcomes certain limitations of the previously reported studies in the literature. Based on the analytical formulations and the stability constraints, the present paper provides optimum design maps for tailoring structured non-wetting surfaces for maximizing convective heat transfer and the combined thermal-hydraulic performance in applications. Use of the design maps on example cases is also discussed. It is shown that the use of structured non-wetting surfaces is most effective for low Reynolds numbers and/or small cylinder radius.

42 ENGINEERING↗
DOE OSTI2020

Enhanced liquid metal wetting on oxide surfaces via patterned particles

Liquid metals typically do not intrinsically wet oxide surfaces due to chemical dissimilarity, preventing the formation of well-bonded interfaces in many applications. This paper investigates how the wetting and spreading of liquid silver (Ag) droplets on oxide surfaces can be enhanced via patterned nickel (Ni) particles using multiscale modeling. First, a force field (FF) for an Ag/yttria-stabilized-zirconia system was developed by fitting the interfacial binding energy to density-functional theory (DFT) calculations. Then, molecular dynamics (MD) simulations using these FF parameters revealed that the good wetting of Ag on Ni caused Ag droplets to be attracted to the Ni particles, promoting spreading. Thus, the optimal hexagonal Ni pattern was shown to enhance the wetting area by 224% compared to a bare oxide surface. Second, an analytical model predicting the maximum possible enhancement in wetting area as a function of the intrinsic wetting angle, size of the Ag droplet, and size of the Ni particles was derived and validated with MD simulations, to generalize this method to other substrates. Here, both the analytical model and MD results suggested that the ability of Ni patterns to enhance the Ag wetting area becomes more significant as the wettability of substrate becomes worse.

36 MATERIALS SCIENCE↗
DOE OSTI2023

An effective air–liquid contactor for CO 2 direct air capture using aqueous solvents

Here, the development of a cost-effective, corrosion resistant, high-flux direct air capture (HiDAC) contactor for a solvent-based direct air capture (DAC) process is reported. Literature technoeconomic analyses suggest that the air–liquid contactor can cost over 20 % of the overall DAC plant’s annualized capital costs. To bring down the overall cost of DAC, it is imperative that an effective contactor is developed. A hybrid contactor consisting of a commercial polyvinylchloride structured packing enhanced with stainless-steel 410 random packing has been developed to provide a high surface area for air–liquid contact. The contactor geometry, wettability, corrosion resistance, pressure drop, along with its CO 2 uptake efficiency, CO 2 uptake rates, and extended loading potential using potassium sarcosinate solutions are investigated. Results show that the HiDAC contactor has a relatively high specific surface area (885 m 2 /m 3 ), which allows for CO 2 uptake efficiencies of up to 75 % and capture rates of up to 550 g of CO 2 per day for a 0.3 × 0.25 × 0.3 m contactor. The contactor also exhibits high levels of wettability and corrosion resistance with amino acid-based DAC solvents. A CO 2 uptake model was developed, and modeling results are compared to experimental data to simulate and predict the performance of the contactor in a DAC process using potassium sarcosinate solvent. The system’s overall mass transfer coefficient and theoretical pressure drop were also calculated, and these results were compared to DAC data found in literature. The results presented indicate that the HiDAC contactor is well suited for DAC due to its high specific surface area, resistance to corrosion, and high degree of wettability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Optimal Wetting Angles in Lattice Boltzmann Simulations of Viscous Fingering

We conduct pore-scale simulations of two-phase flow using the 2D Rothman–Keller colour gradient lattice Boltzmann method to study the effect of wettability on saturation at breakthrough (sweep) when the injected fluid first passes through the right boundary of the model. We performed a suite of 189 simulations in which a “red” fluid is injected at the left side of a 2D porous model that is initially saturated with a “blue” fluid spanning viscosity ratios M=ν r /ν b ∈[0.001,100] and wetting angles θ w ∈[0°,180°]. As expected, at low-viscosity ratios M=ν r /ν b $\ll$1 we observe viscous fingering in which narrow tendrils of the red fluid span the model, and for high-viscosity ratios M$\gg$1, we observe stable displacement. The viscous finger morphology is affected by the wetting angle with a tendency for more rounded fingers when the injected fluid is wetting. However, rather than the expected result of increased saturation with increasing wettability, we observe a complex saturation landscape at breakthrough as a function of viscosity ratio and wetting angle that contains hills and valleys with specific wetting angles at given viscosity ratios that maximize sweep. This unexpected result that sweep does not necessarily increase with wettability has major implications to enhanced oil recovery and suggests that the dynamics of multiphase flow in porous media has a complex relationship with the geometry of the medium and the hydrodynamical parameters.

Engineering↗
DOE OSTI2021

Nonequilibrium Physics of Multiphase Flow in Porous Media: Wettability and Disorder

Carbon capture and geologic storage, dissociation of methane hydrates in permafrost, enhanced oil recovery, and water dropout in low-temperature fuel cells, all have something in common: two or more fluids flow simultaneously through a porous medium; and the displacement of one fluid by another is often unstable (either due to gravity or viscous forces). Yet, our ability to model multiphase flow in porous media has remained a challenge. The traditional equations are unable to predict, explain, or even reproduce, the formation of the complex patterns observed in experiments. The overarching goal of the project is to develop new physical understanding of the role of wettability and disorder in multiphase flow through permeable media, and to develop new mathematical and computational models at the pore scale and at the continuum scale.

58 GEOSCIENCES↗
DOE OSTI2020

Fractal Model for Drag Reduction on Multiscale Nonwetting Rough Surfaces

Rough surfaces in contact with a flow of fluid exhibit alternating no-slip and free shear boundary conditions at the solid–liquid and air–liquid interfaces, respectively, thereby potentially offering drag reduction benefits. The balance between the dynamic pressure in the flow and the restoring capillary pressure in the interasperity spaces determines the stability of the Cassie state of wettability and is a function of the relative extent of no-slip and free shear regions per unit surface area. In the present study, using a fractal representation of rough surface topography, an analytical model is developed to quantify the stability of the Cassie state of wettability as well as drag reduction and the friction factor for laminar flow in a rectangular channel between nonwetting multiscale rough surfaces. A systematic study is conducted to quantify the effects of fractal parameters of the surfaces and the flow Reynolds number on drag reduction and the friction factor. The studies are used to develop friction factor curves extending the classical Moody diagram to hydrophobic and superhydrophobic surfaces. On the basis of the studies, regime maps are derived for estimating the extent of drag reduction offered by hydrophobic and superhydrophobic surfaces, revealing that superhydrophobic surfaces do not always offer the best drag reduction performance. The application of the fractal model to practical topographies of nonwetting surfaces of copper, aluminum, and zinc oxide fabricated via electrodeposition and etching is also discussed.

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

Controlled 3D nanoparticle deposition by drying of colloidal suspension in designed thin micro-porous architectures

Nanoparticle deposition by drying of colloidal suspension in thin micro-porous architectures has attracted a lot of attention in scientific research as well as industrial applications. However, the underlying mechanisms of such three-dimensional (3D) deposition are not yet fully revealed due to the complexity of the co-occurring processes of two-phase fluid flows, phase change and mass transport. Consequently, the control of 3D nanoparticle deposition remains a challenge. We use a combined experimental and numerical approach to achieve controlled 3D nanoparticle deposition by drying of colloidal suspension in two pillar-based thin micro-porous architectures. By the design of pillar layout, rectangular-spiral and circular-spiral deposition configurations are obtained globally. By varying the surface wettability, vertically symmetric and sloped nanoparticle depositions can be achieved locally. While the numerical modeling reveals the mechanisms of liquid internal flow, as well as the impact of local drying rate on nanoparticle transport, accumulation and final deposition, the experimental results of deposition configurations validate the controlling strategies. This combined experimental and numerical work provides a framework to achieve desired 3D nanoparticle deposition in thin micro-porous architectures, with a thorough understanding of the underlying mechanisms of two-phase fluid flows, phase change and mass transport.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Understanding Carbon Dioxide Transfer in Direct Methanol Fuel Cells Using a Pore-Scale Model

Abstract The gas flow of carbon dioxide from the catalyst layer (CL) through the microporous layer (MPL) and gas diffusion layer (GDL) has great impacts on the water and fuel management in direct methanol fuel cells (DMFCs). This work has developed a liquid–vapor two-phase model considering the counter flow of carbon dioxide gas, methanol, and water liquid solution in porous electrodes of DMFC. The model simulation includes the capillary pressure as well as the pressure drop due to flow resistance through the fuel cell components. The pressure drop of carbon dioxide flow is found to be about two to three orders of magnitude higher than the pressure drop of the liquid flow. The big difference between liquid and gas pressure drops can be explained by two reasons: volume flowrate of gas is three orders of magnitude higher than that of liquid; only a small fraction of pores (<5%) in hydrophilic fuel cell components are available for gas flow. Model results indicate that the gas pressure and the mass transfer resistance of liquid and gas are more sensitive to the pore size distribution than the thickness of porous components. To buildup high gas pressure and high mass transfer resistance of liquid, the MPL and CL should avoid micro-cracks during manufacture. Distributions of pore size and wettability of the GDL and MPL have been designed to reduce the methanol crossover and improve fuel efficiency. The model results provide design guidance to obtain superior DMFC performance using highly concentrated methanol solutions or even pure methanol.

Electrochemistry↗
DOE OSTI2023

Spontaneous Imbibition Velocities in Porous Metal Layers on Ceramic Substrates Calculated Using Microstructural Analyses

In this paper, the imbibition velocity of molten silver into a wettable porous nickel interlayer on a non-wetting sapphire substrate is investigated. Several imbibition models for porous media that use bulk characteristics and material properties are employed to predict the imbibition front location as a function of time. The model predictions are compared to experimental observations. It is found that pore size distribution is a better predictor of imbibition velocity than correlations based on permeability and porosity. The tortuosity of the microstructure is also found to have a significant effect and should be considered. A new model accounting for the different liquid contact angles on the underlying substrate and the porous interlayer material is proposed and achieves better agreement with the experimental observations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Droplet bioprinting of acellular and cell-laden structures at high-resolutions

Advances in digital light projection(DLP) based (bio) printers have made printing of intricate structures at high resolution possible using a wide range of photosensitive bioinks. A typical setup of a DLP bioprinter includes a vat or reservoir filled with liquid bioink, which presents challenges in terms of cost associated with bioink synthesis, high waste, and gravity-induced cell settling, contaminations, or variation in bioink viscosity during the printing process. Here, we report a vat-free, low-volume, waste-free droplet bioprinting method capable of rapidly printing 3D soft structures at high resolution using model bioinks and model cells. A multiphase many-body dissipative particle dynamics model was developed to simulate the dynamic process of droplet-based DLP printing and elucidate the roles of surface wettability and bioink viscosity. Process variables such as light intensity, photo-initiator concentration, and bioink formulations were optimized to print 3D soft structures (∼0.4–3 kPa) with a typical layer thickness of 50 µm, an XY resolution of 38 ± 1.5 μm and Z resolution of 237 ± 5.4 µm. To demonstrate its versatility, droplet bioprinting was used to print a range of acellular 3D structures such as a lattice cube, a Mayan pyramid, a heart-shaped structure, and a microfluidic chip with endothelialized channels. Droplet bioprinting, performed using model C3H/10T1/2 cells, exhibited high viability (90%) and cell spreading. Additionally, microfluidic devices with internal channel networks lined with endothelial cells showed robust monolayer formation while osteoblast-laden constructs showed mineral deposition upon osteogenic induction. Overall, droplet bioprinting could be a low-cost, no-waste, easy-to-use, method to make customized bioprinted constructs for a range of biomedical applications.

DLP↗
DOE OSTI2022

Findings on Subtask 3.1 - Bakken Rich Gas Enhanced Oil Recovery Project

Total in-place oil for the Bakken petroleum system (BPS) (which includes the Bakken and Three Forks Formations) has been estimated to be 600 billion barrels (bbl). However, BPS wells have decline rates as high as 85% over the first 3 years of their lives, and primary recovery factors typically range from 3% to 10% of original oil in place. Given the low initial recovery rates, even small incremental productivity improvements could dramatically increase technically recoverable oil in the BPS. One potential solution is enhanced oil recovery (EOR) using gas injection, such as carbon dioxide (CO2) or hydrocarbon (HC) gases. While commonly used in conventional reservoirs, CO2 EOR in unconventional tight oil reservoirs has been limited to pilot tests. EOR using rich gas (mixture of methane, ethane, and propane) has also been employed in numerous pilots in several unconventional plays and has recently been successfully applied in the Eagle Ford play. If successful, large-scale gas-based EOR in the BPS could dramatically increase oil productivity and recovery factors and extend the life of the play for decades. While CO2 may be a technically suitable working fluid for EOR in the BPS, supplies are limited and costs for using CO2 in EOR pilots are prohibitively high. Meanwhile, produced gas flaring has presented challenges for BPS operators in North Dakota. Analysis conducted by the North Dakota Pipeline Authority indicates that the current gas-gathering infrastructure in North Dakota is insufficient to accommodate all of the associated gas that is produced from the BPS. The geographically isolated location of North Dakota relative to large natural gas markets, combined with suppressed natural gas prices, has made it economically challenging for industry to invest capital in expanding gas-gathering infrastructure in the state. These circumstances led to a research program conducted by the Energy & Environmental Research Center (EERC) in partnership with Liberty Resources Management Company LLC (LR) to examine the potential to use rich gas injection for EOR and mitigate flaring. A rich gas EOR pilot test was designed and executed by LR at its Stomping Horse development area in Williams County, North Dakota. From July 2018 through May 2019, a total of 160 million standard cubic feet (MMscf) of rich produced gas was injected into the BPS using five different wells in a sequential injection strategy. LR’s Leon–Gohrick drill spacing unit (DSU) was used as the test site. Regulatory oversight was provided by the North Dakota Industrial Commission (NDIC). Technical support was provided by the EERC through a series of laboratory, modeling, and field-based activities, and additional post-pilot research activities incorporated learnings from the test, developed new laboratory data, improved fracture modeling methods, and developed machine learning and big data analytics. The results from the Stomping Horse rich gas EOR pilot activities indicate that developing an effective, economical EOR approach for the BPS will require more field tests. Another key lesson learned from the Stomping Horse tests is that detailed pre- and posttest data on reservoir conditions and fluids production are essential. Robust reservoir characterization provides information that is crucial to creating realistic geomodels and conducting valid dynamic simulations of potential EOR scenarios. A detailed understanding of the completions and production history of offset wells is also necessary for valid test result interpretations. This knowledge is essential to designing the operational parameters of injectivity tests and interpreting the results. A conformance control strategy is also essential to success. Laboratory-based examinations of rich gas interactions with reservoir fluids and rocks were conducted, with an emphasis on determining the ability to mobilize oil in the tight reservoir rocks and shales of the BPS. Injection fluid composition was shown to have a positive impact on reducing reservoir oil minimum miscibility pressure (MMP), reducing interfacial tension (IFT), and altering wettability. IFT and contact angle measurements demonstrated that wettability can be altered in the presence of rich gas, suggesting the potential to improve oil recovery. Iterative modeling of surface infrastructure and reservoir performance using data generated by the various project activities was conducted. A geologic model of the Stomping Horse area was built; history-matched oil, gas, and water production was used in simulations of various EOR scenarios. Early programmatic modeling results were used to support LR’s design and operation of the EOR pilot and to provide insight regarding optimization of future commercial-scale BPS EOR design and operations. Post-pilot modeling focused on alternative methods of understanding complex fracture networks and accelerating simulation time. These led to improved simulation run times and provide excellent history-matching results. Several of these iterative models were used as the bases for developing algorithms into machine learning and big data analytics. History matching in reservoir simulation is time-consuming and computer processing-intensive. Machine learning algorithms were created, and an automated history-matching tool was developed. A large set of synthetic reservoir simulations were created to generate well responses (oil, gas, and water production, well bottomhole pressure [BHP], and tracer or propane breakthrough) for a set of EOR operating parameters that included offset well status (open or closed), injectate (rich gas or propane), injection rate, and injection well BHP. A user interface was developed to provide real-time visualization. Machine learning-based models were developed to provide rapid forecasting of well performance given a set of user-defined EOR operating parameters. These predictive models allow the user to modify the offset well status, injection rate, and injection well BHP and rapidly forecast future production performance. The combination of real-time visualization tools with real-time forecasting tools provides a framework for real-time control—operational changes that the EOR site operator can enact (e.g., changing gas injection rates) to affect the observed performance and potentially improve the EOR outcome. There is great reason to be optimistic about the future of EOR in the Bakken. The results of the laboratory studies suggest significant potential for high rates of oil mobilization using produced field gas injection under the right conditions. The results of the lab studies, combined with rigorous statistical analysis of well production data and associated modeling efforts, confirm the notion that fluid mobility within the reservoir is controlled by fractures. As more knowledge is gained about the nature and distribution of fracture networks in the Bakken, the industry will be in a better position to predict and, ultimately, influence fluid mobility. New field tests are necessary to develop a more complete understanding of those conditions. Thoughtful and creatively engineered field tests within a well-characterized geologic setting will yield the fundamental knowledge needed to take Bakken oil production to the next level. This subtask was cofunded through the EERC–U.S. Department of Energy Joint Program on Research and Development for Fossil Energy-Related Resources Cooperative Agreement No. DE-FE0024233. Nonfederal funding was provided by the North Dakota Industrial Commission’s Oil and Gas Research Program and Computer Modelling Group.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2020

Solvent–Solvent Correlations across Graphene: The Effect of Image Charges

Wetting experiments show pure graphene to be weakly hydrophilic, but its contact angle (CA) also reflects the character of the supporting material. Measurements and Molecular Dynamics simulations on suspended and supported graphene often reveal a CA reduction due to the presence of the supporting substrate. A similar reduction is consistently observed when graphene is wetted from both sides. The effect has been attributed to transparency to molecular interactions across the graphene sheet, however, the possibility of substrate-induced graphene polarization has also been considered. Computer simulations of CA on graphene have so far been determined by ignoring the material’s conducting properties. We improve the graphene model by incorporating its conductivity according to the Constant Applied Potential Molecular Dynamics. Using this method, we compare the wettabilities of suspended graphene and graphene supported by water by measuring the CA of cylindrical water drops on the sheets. The inclusion of graphene conductivity and concomitant polarization effects lead to a lower CA on suspended graphene but the CA reduction is significantly bigger when the sheets are also wetted from the opposite side. The stronger adhesion is accompanied by a profound change in the correlations among water molecules across the sheet. While partial charges on water molecules interacting across an insulator sheet attract charges of the opposite sign, apparent attraction among like charges is manifested across the conducting graphene. The change is associated with graphene polarization, as the image charges inside the conductor attract equally signed partial charges of water molecules on both sides of the sheet. Additionally, by using a non-polar liquid (diiodomethane), we affirm a detectable wetting translucency when liquid-liquid forces are dominated by dispersive interactions. Furthermore, our findings are important for predictive modeling toward a variety of applications including sensors, fuel cell membranes, water filtration, and graphene-based electrode materials in high-performance supercapacitors.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Investigating the Effects of Mixing Dynamics on Twin-Screw Granule Quality Attributes via the Development of a Physics-Based Process Map

Twin-screw granulation (TSG) is an emerging continuous wet granulation technique that has not been widely applied in the industry due to a poor mechanistic understanding of the process. This study focuses on improving this mechanistic understanding by analyzing the effects of the mixing dynamics on the granule quality attributes (PSD, content uniformity, and microstructure). Mixing is an important dynamic process that simultaneously occurs along with the granulation rate mechanisms during the wet granulation process. An improved mechanistic understanding was achieved by identifying and quantifying the physically relevant intermediate parameters that affect the mixing dynamics in TSG, and then their effects on the granule attributes were analyzed by investigating their effects on the granulation rate mechanisms. The fill level, granule liquid saturation, extent of nucleation, and powder wettability were found to be the key physically relevant intermediate parameters that affect the mixing inside the twin-screw granulator. An improved geometrical model for the fill level was developed and validated against existing experimental data. Finally, a process map was developed to depict the effects of mixing on the temporal and spatial evolution of the materials inside the twin-screw granulator. This process map illustrates the mechanism of nucleation and the growth of the granules based on the fundamental material properties of the primary powders (solubility and wettability), liquid binders (viscosity), and mixing dynamics present in the system. Furthermore, it was shown that the process map can be used to predict the granule product quality based on the granule growth mechanism.

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

Wettability of Two-Dimensional Carbon Allotropes from Molecular Simulations

Force-field Monte Carlo and Molecular Dynamics simulations are used to compare wetting behaviors of model carbon sheets mimicking neat graphene, its saturated derivative, graphane, and related planar allotropes penta-graphene, γ-graphyne, and ψ-graphene in contact with aqueous droplets or an aqueous film confined between parallel carbon sheets. Atomistic and area-integrated surface/water potentials are found to be essentially equivalent in capturing moderate differences between the wetting free energies of tested substrates. Despite notable differences in mechanical and electric properties of distinct allotropes, the predicted allotrope/water contact angles span a narrow window of weakly hydrophilic values. Contact angles in the range of 80 ± 10° indicate modest hydration repulsion incapable of competing with van der Waals attraction between carbon particles. Poor dispersibility in neat water is hence a common feature of studied materials.

Biochemistry & Molecular Biology↗
DOE OSTI2023

First-principles study of grain-boundary wetting in Fe-Σ5(013)[100] tilt boundary

Here, we report an ab-initio study of grain-boundary wetting (GBW) in three systems (Fe/Zn, Fe/Pb & Fe/Bi) on a Σ5(013)[100] tilt grain boundary. An energy-based approach is pursued and adapted to the study of liquid-metal/solid-metal interfaces. We provide a sound calculation of the wettability parameter S (i.e., defined as the minimum energy difference between the unbroken initial state and final state with liquid-metal/solid-metal interfaces). Solid/liquid interfaces are modelled by ab-initio molecular dynamics, also allowing a study of structural effects in the liquid phase near the solid interface. We show how surface energies for solid-metal/liquid-metal interfaces need a special treatment for the liquid-metal chemical potential due to the change in crystallinity near the interface. The computation of the wettability criterion for the three systems correctly predicts the GBW trend known experimentally for these systems. The computations are compared with small-scale TEM experiments on GBW of two systems (Fe/Pb and Fe/Bi) and it is shown to provide reasonable results. This approach offers new perspectives in predicting GBW trends across various systems.

36 MATERIALS SCIENCE↗