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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

AFM Slip Length Measurements for Water at Selected Phyllosilicate Surfaces

Most reported slip length measurements have been made at the surfaces of synthetic materials and modified synthetic materials. In contrast, few slip length measurements at the surface of unmodified natural mineral surfaces have been reported. In this regard, flow at the silica face surfaces of the phyllosilicate minerals, talc and mica, was considered. A slip boundary condition was expected at the nonpolar hydrophobic silica surface of talc leading to enhanced flow, and a no-slip boundary condition was expected at the hydrophilic silica surface of mica. Atomic force microscopy (AFM) slip length measurements were made at the talc and mica surfaces. The slip length results for the hydrophobic silica surface of talc were contrasted to the results for the hydrophilic silica surface of mica (no-slip flow). The results are discussed based on molecular dynamics simulations (MDS), as reported in the literature, and AFM images of surface nanobubbles. For nonpolar hydrophobic surfaces (such as talc), it is doubtful that the MDS interfacial water structure and the water exclusion zone (3.2 Å) account for the AFM slip flow with slip lengths as great as 95 nm. Rather, a better explanation for the AFM slip flow condition is based on reduced interfacial viscosity due to the presence of dissolved gas and the accommodation of pancake nanobubbles at the talc surface having a height dimension of magnitude similar to the slip length.

42 ENGINEERING↗
DOE OSTI2024

Effect of CO 2 on the water slip flow at silica surfaces for nanometer slit pores of talc

In our previous study, Molecular Dynamics (MD) simulated water flow with no dissolved gas in nanometer slit pores of the hydrophobic talc surfaces revealed a slip length of about 0.5 nm, which is close to the size of “water exclusion zone” but much less than experimental slip length. Atomic Force Microscopy (AFM) imaging confirmed the presence of pancake shape nanobubbles at the hydrophobic talc (001) surface (size from tens to hundreds of nanometers). The effect of CO 2 on water slip flow in talc nanopores is reported to reveal the importance of dissolved gas for confined fluid flow. MD simulated 7 nm CO 2 nanobubbles were found to attach and spread at the talc (001) surface, consistent with the AFM observation. Simulated CO 2 saturated water flow in the slit pores of talc (001) surfaces predicted the generation of CO 2 nanobubbles at the end of the slit pore, due to the stabilization of a CO 2 film at the talc (001) surfaces and a water barrier at the edge surfaces of talc. A “critical thickness” of about 1.5 nm was found for CO 2 nanobubbles to be stabilized at the end of the talc (001) surface. With 1.5 nm CO 2 nanobubbles at the talc (001) surface of a 6 nm slit pore, a water slip length of 1.8 nm was determined. Furthermore, the nanometer slit pore simulations with dissolved CO 2 in water revealed an increased slip length. It is expected that an increased slip length value would be found with an increased CO 2 film thickness.

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

Simulation and analysis of slip flow of water at hydrophobic silica surfaces of nanometer slit pores

Water flow in nanopores is controlled fundamentally by pore wettability and interfacial water features. In the research herein reported, Molecular dynamics (MD) was used to simulate water flow in nanometer slit pores of silica surfaces with variable wetting characteristics. Compared to Couette flow, the simulated slit-pores of the talc (001) and octadecyltrichlorosilane (OTS) monolayer surfaces exhibited water flow enhancement and a positive slip length at the interface, whereas water flow velocity at the quartz (001) and amorphous silica surfaces was zero, adhering to the no slip condition. More intensive interactions between the interfacial water and hydrophilic silica surfaces were confirmed by MD simulation and sum-frequency vibrational spectroscopy (SFVS) results. A water exclusion zone of approximately 3 Å was found at the hydrophobic silica surfaces by quantitative MD interfacial water analysis and validated by SFVS. This exclusion zone dimension was similar in magnitude to the slip length (4–5 Å) as determined from simulated water flow in hydrophobic silica slit pores. The simulated slip lengths at the hydrophobic surfaces (0.2–1 nm) were significantly less than the experimental slip lengths (>40 nm) reported in the literature. In the case of the experimental results, this difference appears to be due to nanobubbles expected to be present at hydrophobic surfaces.

42 ENGINEERING↗
DOE OSTI2023

Fast Water Transport through Subnanometer Diameter Vertically Aligned Carbon Nanotube Membranes

Small-diameter carbon nanotubes (CNTs) have outstanding mass-transport properties, especially enhanced water flow. Here, we report on water transport through the first macroscopic membranes with vertically oriented, subnanometer (0.8 nm) CNT pores, made by a scalable, solution-based method with electric-field alignment of bulk-grown single-wall CNTs (SWCNTs). After plasma etching to open pores, vertically aligned CNTs served as the primary pathway for liquid-water transport. The CNT membranes showed fast pressure-driven water transport, with up to 105-fold enhancement compared to no-slip Hagen–Poiseuille flow. Comparing 0.8 and 3 nm CNTs, we found that the hydrodynamic slip lengths increased with decreasing nanotube diameter, reaching 8.5 μm for the smaller-diameter CNTs. Here, the results suggest that pressure-driven water transport in small-diameter CNTs is increasingly dominated by entrance resistance, thus becoming independent of nanotube length. Scalably fabricated membranes incorporating vertically aligned subnanometer CNT pores could have applications in water filtration, desalination, and energy harvesting.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Flow reduction of hydrocarbon liquid in silica nanochannel: Insight from many-body dissipative particle dynamics simulations

A modified many-body dissipative particle dynamics (mDPD) model recently developed for realistic mesoscale multiphase flow simulations is rigorously parameterized, calibrated, and applied for elucidating the flow mechanisms of hydrocarbon liquids (i.e., heptane in this work) in amorphous silica cylindrical nanochannels with inner diameters ranging from 4.5 to 22.5 nm. The simulation results suggest the presence of a strong threshold of pressure gradient under which heptane cannot be driven to flow. The threshold for the 4.5 nm diameter pore is 10 to 100 times as high as for the 9–22.5 nm diameter pore, highlighting a remarkable nanoconfinement effect. Fluid viscosity is found to exhibit a shear-thinning phenomenon with intensity to weaken with increasing channel diameter — a phenomenon not observed in nanochannel flow of liquid water and gas in literature. Most remarkably, the radial profiles of average longitudinal flow velocity fitted by the modified Hagen-Poiseuille equation showed a negative slip length (–2.5% to –0.5% relative to the diameter) and a reduction of apparent permeability by 16% to 23%. Furthermore, this finding suggests silica nanochannels tend to deter hydrocarbon flow, a phenomenon that is opposed to the flow enhancement reported in most of the prior nanochannel flow studies in literature.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Analytical model for drag reduction on liquid-infused structured non-wetting surfaces

Liquid-infused structured non-wetting surfaces provide alternating no-slip and partial slip boundary conditions to the fluid flow, resulting in reduced friction at the interface. In this paper, an analytical model is developed for the evaluation of effective slip and, in turn, friction factor and drag reduction on liquid-infused structured non-wetting surfaces. By considering the entire range of anisotropy and heterogeneity of the surface structures as well as the full range of partial slip offered by the infusion liquid, the present model eliminates empirical fitting or correlations that are inherent in previous studies. Based on the effective slip length, drag reduction and skin friction coefficient values for Newtonian flow between two infinite parallel plates and flow in round tubes are presented. Extension of Moody charts for non-wetting surfaces and design maps of surface meso/micro/nano texturing for achieving desired drag reduction are presented for a broad range of engineering applications. The paper further presents independent validation of the model across experimental and computational data from the literature and brings together several previous studies in a unified manner.

36 MATERIALS SCIENCE↗
NASA NTRS2005

Motion of a Drop on a Solid Surface Due to a Wettability Gradient

The hydrodynamic force experienced by a spherical-cap drop moving on a solid surface is obtained from two approximate analytical solutions and used to predict the quasi-steady speed of the drop in a wettability gradient. One solution is based on approximation of the shape of the drop as a collection of wedges, and the other is based on lubrication theory. Also, asymptotic results from both approximations for small contact angles, as well as an asymptotic result from lubrication theory that is good when the length scale of the drop is large compared with the slip length, are given. The results for the hydrodynamic force also can be used to predict the quasi-steady speed of a drop sliding down an incline.

Subramanian, R.↗
DOE OSTI2025

Incorporating the molecular-scale into a hydrodynamic description of confined aqueous systems

Hydrodynamics provides a continuum-level description of fluid motion, but its applicability at the nanoscale becomes uncertain due to the emerging importance of molecular-level effects such as spatial heterogeneity. Hydrodynamic boundary conditions that incorporate molecular details allow us to partition the system into a near-wall region and a bulk fluid region. We identify a hydrodynamic wall located inside the fluid that determines where slip begins. By extending the hydrodynamic wall with the slip length, the position of the extrapolated wall is established. This offers a unified description of both slip and stagnant flow behaviors, with wall hydrophobicity characterized by the relative location of the extrapolated wall with respect to the physical wall. Employing this concept in analyses of equilibrium molecular dynamics (MD) and non-equilibrium MD simulations of Couette and Poiseuille flows, our results demonstrate consistency between equilibrium and non-equilibrium approaches across different flow types and confinement levels. This demonstrates the robust nature of linear response theory. We then explore the effects of fluid-wall and bulk fluid interactions on the hydrodynamic properties. These findings enhance the effectiveness of molecular-based simulations for investigating complex confined systems in nanofluidics, biology, and colloidal science, offering a complementary molecular-scale perspective to traditional continuum approaches.

flow simulations↗
DOE OSTI2022

Heat transport and temperature boundary-layer profiles in closed turbulent Rayleigh–Bénard convection with slippery conducting surfaces

Here, we report direct numerical simulations (DNS) of the Nusselt number Nu , the vertical profiles of mean temperature Θ(z) and temperature variance Ω(z) across the thermal boundary layer (BL) in closed turbulent Rayleigh–Bénard convection (RBC) with slippery conducting surfaces ( z is the vertical distance from the bottom surface). The DNS study was conducted in three RBC samples: a three-dimensional cuboid with length L=H and width W=H/4 ( H is the sample height), and two-dimensional rectangles with aspect ratios Γ≡L/H=1 and 10. The slip length b for top and bottom plates varied from 0 to ∞ . The Rayleigh numbers Ra were in the range 10 6 $⩽$Ra$⩽$10 10 and the Prandtl number Pr was fixed at 4.3 . As b increases, the normalised Nu/Nu 0 ( Nu 0 is the global heat transport for b =0 ) from the three samples for different Ra and Γ can be well described by the same function Nu/Nu 0 = N 0 tanh( b /λ 0 )+1 , with N 0 =0.8±0.03 . Here λ 0 ≡ L /(2 Nu 0 ) is the thermal boundary layer thickness for b =0 . Considering the BL fluctuations for Pr >1, one can derive solutions of temperature profiles Θ(z) and Ω(z) near the thermal BL for b $⩾$ 0 . When b =0 , the solutions are equivalent to those reported by Shishkina et al. ( Phys. Rev. Lett. , vol. 114, 2015, 114302) and Wang et al. ( Phys. Rev. Fluids , vol. 1, 2016, 082301(R)), respectively, for no-slip plates. For b >0, the derived solutions are in excellent agreement with our DNS data for slippery plates.

42 ENGINEERING↗
DOE OSTI2023

Ion and Hydrodynamic Translucency in 1D van der Waals Heterostructured Boron-Nitride Single-Walled Carbon Nanotubes

An unresolved challenge in nanofluidics is tuning ion selectivity and hydrodynamic transport in pores, particularly for those with diameters larger than a nanometer. In contrast to conventional strategies that focus on changing surface functionalization or confinement degree by varying the radial dimension of the pores, we explore a unique approach for manipulating ion selectivity and hydrodynamic flow enhancement by externally coating single-walled carbon nanotubes (SWCNTs) with a few layers of hexagonal boron nitride (h-BN). Here, for van der Waals heterostructured BN-SWCNTs, we observed a 9-fold increase in cation selectivity for K + versus Cl – compared to pristine SWCNTs of the same 2.2 nm diameter, while hydrodynamic slip lengths decreased by more than an order of magnitude. These results suggest that the single-layer graphene inner surface may be translucent to charge-regulation and hydrodynamic-slip effects arising from h-BN on the outside of the SWCNT. Such 1D heterostructures could serve as synthetic platforms with tunable properties for exploring distinct nanofluidic phenomena and their potential applications.

36 MATERIALS SCIENCE↗
NASA NTRS2002

On the Boundary Condition for Water at a Hydrophobic, Dense Surface

We study the no-slip boundary conditions for water at a hydrophobic (graphite) surface using non-equilibrium molecular-dynamics simulations. For the planar Couette flow, we find a slip length of 64 nm at 1 bar and 300 K, decreasing with increasing system pressure to a value of 31 nm at 1000 bar. Changing the properties of the interface to from hydrophobic to strongly hydrophilic reduces the slip to 14 nm. Finally, we study the flow of water past an array of carbon nanotubes mounted in an inline configuration with a spacing of 16.4 x 16.4 nm. For tube diameters of 1.25 and 2.50 nm we find drag coefficients in good agreement with the macroscopic, Navier-Stokes values. For carbon nanotubes, the no-slip condition is valid to within the definition of the position of the interface.

Walther, J. H.↗
DOE OSTI2021

Chiral propulsion: The method of effective boundary conditions

We propose to apply an “effective boundary condition” method to the problem of chiral propulsion. For the case of a rotating helix moving through a fluid at a low Reynolds number, the method amounts to replacing the original helix (in the limit of small pitch) by a cylinder, but with a special kind of partial slip boundary conditions replacing the non-slip boundary conditions on the original helix. These boundary conditions are constructed to reproduce far-field velocities of the original problem and are defined by a few parameters (slipping lengths) that can be extracted from a problem in planar rather than cylindrical geometry. We derive the chiral propulsion coefficients for spirals, helicoids, helically modulated cylinders and some of their generalizations using the introduced method. In the case of spirals, we compare our results with the ones derived by Lighthill and find a very good agreement. Here, the proposed method is general and can be applied to any helical shape in the limit of a small pitch. Furthermore, we have established that for a broad class of helical surfaces the dependence of the chiral propulsion on the helical angle θ is universal, x ~ cos θ sin 2θ with the maximal propulsion achieved at the universal angle θ m = tan –1 (1/√2) ≈ 35.26°.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

On the equivalence of nonequilibrium and equilibrium measurements of slip in molecular dynamics simulations

Here, we show that nonequilibrium and equilibrium measurements of slip are consistent, provided the hydrodynamic wall location associated with the equilibrium measurement is properly taken into account. The latter is a strong function of the fluid state and wall-fluid interaction and cannot be neglected as it typically has been. Our results are based on an alternative approach for calculating the hydrodynamic wall location which alleviates most of the difficulties associated with its calculation via a Green-Kubo integral that appear to have contributed to its neglect. Extensive molecular dynamics simulations are used to validate our approach including a model for calculating the slip length that does not involve a Green-Kubo integral.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1990

The baroeffect and an appropriate momentum boundary condition

As disparate molecular weight gases isothermally diffuse between two ends of a capillary tube, they can support a pressure gradient. The magnitude of this pressure gradient depends critically on viscous wall stress and becomes a measure of the boundary condition. Here, a one-dimensional analytical model is proposed that allows for specular gas reflection from the wall. It explains anomalous (4/3) correction factors required previously to match experiment to baroeffect models. It predicts a new physical phenomenon, a surface-driven baroeffect for equal molecular weight gases. Diffusive slip contributions exceed the order of convective diffusion for Peclet number Pe less than 1 and approximately equal convective diffusion for Pe values between 1 and 4. For binary gases, this model further extends the baroeffect experiment as a means to find momentum accommodation coefficients, slip lengths, and external friction coefficients. A corrected binary diffusion coefficient is defined.

Noever, David A.↗
NASA NTRS1992

Application of fiber bridging models to fatigue crack growth in unidirectional titanium matrix composites

Several fiber bridging models were reviewed and applied to study the matrix fatigue crack growth behavior in center notched (0)(sub 8) SCS-6/Ti-15-3 and (0)(sub 4) SCS-6/Ti-6Al-4V laminates. Observations revealed that fatigue damage consisted primarily of matrix cracks and fiber matrix interfacial failure in the (0)(sub 8) SCS-6/Ti-15-3 laminates. Fiber-matrix interface failure included fracture of the brittle reaction zone and cracking between the two carbon rich fiber coatings. Intact fibers in the wake of the matrix cracks reduce the stress intensity factor range. Thus, an applied stress intensity factor range is inappropriate to characterize matrix crack growth behavior. Fiber bridging models were used to determine the matrix stress intensity factor range in titanium metal matrix composites. In these models, the fibers in the wake of the crack are idealized as a closure pressure. An unknown constant frictional shear stress is assumed to act along the debond or slip length of the bridging fibers. The frictional shear stress was used as a curve fitting parameter to available data (crack growth data, crack opening displacement data, and debond length data). Large variations in the frictional shear stress required to fit the experimental data indicate that the fiber bridging models in their present form lack predictive capabilities. However, these models provide an efficient and relatively simple engineering method for conducting parametric studies of the matrix growth behavior based on constituent properties.

Bakuckas, J. G., Jr.↗
NASA NTRSDate not supplied

Analytical Simulation of the Effects of Local Mechanisms on the Tensile Response of CMC Minicomposites

A micromechanics-based method based on a fiber shear lag analysis was developed to analyze the fast fracture response of uncoated ceramic matrix minicomposites under room temperature conditions. The model was applied to two SiCf/SiC minicomposite systems that were fabricated by Rolls-Royce and the University of Connecticut. The analysis approach does not require the assumption that matrix cracks propagate along the entire width of the minicomposite. The ratio of the fiber slip length to the crack spacing was found to be a key parameter driving the stress level at which the proportional limit takes place and the secondary modulus. Parametric studies were performed to investigate the effect of interfacial shear stress, fiber volume fraction and percentage of the composite that remains uncracked on the proportional limit stress and the composite secondary modulus. This work will allow increased understanding of the key material mechanisms that take place during the fast fracture loading and can be expanded to provide improved analysis methods for full macro composites. simulations to simulations of a flat panel impact test, have been performed to fully exercise and evaluate the capabilities of the developed model.

Micromechanics↗
DOE OSTI2022

Sequences of seismic and aseismic slip on bimaterial faults show dominant rupture asymmetry and potential for elevated seismic hazard

Here we perform numerical simulations of sequences of earthquake and aseismic slip on planar rate and state faults separating dissimilar material within the 2-D plane strain approximation. We resolve all stages of the earthquake cycle from aseismic slip to fast ruptures while incorporating full inertia effects during seismic event propagation. We show that bimaterial coupling results in favorable nucleation site and subsequent asymmetric rupture propagation. We demonstrate that increasing the material contrast enhances this asymmetry leading to higher slip rates and normal stress drops in the preferred rupture propagation direction. The normal stress drop, induced by the bimaterial effect, leads to strong dynamic weakening of the fault and may destabilize the creeping region on a heterogeneous rate and state fault, resulting in extended rupture propagation. Such rupture penetration into creeping patches may lead to more frequent opening of earthquake gates, causing increased seismic hazard. Furthermore, bimaterial coupling may lead to irregular seismicity pattern in terms of event length, peak slip rates, and hypocenter location, depending on the properties of the creeping patches bordering the seismogenically active part of the fault. Our results highlight robust characteristics of bimaterial interfaces that persist over long sequence of events and suggest the need for further exploration of the role of material contrast in earthquake physics and models of seismic hazard.

58 GEOSCIENCES↗