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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 OSTI2022

Universal van der Waals Force between Heavy Polarons in Superfluids

Here, we investigate the long-range behavior of the induced Casimir interaction between two spinless heavy impurities, or polarons, in superfluid cold atomic gases. With the help of effective field theory (EFT) of a Galilean invariant superfluid, we show that the induced impurity-impurity potential at long distance universally shows a relativistic van der Waals-like attraction (~1/r 7 ) resulting from the exchange of two superfluid phonons. We also clarify finite temperature effects from the same two-phonon exchange process. The temperature $\mathrm{T}$ introduces the additional length scale c s /$\mathrm{T}$ with the speed of sound c s . Leading corrections at finite temperature scale as $\mathrm{T}$ 6 /r for distances r$\ll$c s /$\mathrm{T}$ smaller than the thermal length. For larger distances the potential shows a nonrelativistic van der Waals behavior (~$\mathrm{T}$/r 6 ) instead of the relativistic one. Our EFT formulation applies not only to weakly coupled Bose or Fermi superfluids but also to those composed of strongly correlated unitary fermions with a weakly coupled impurity. The sound velocity controls the magnitude of the van der Waals potential, which we evaluate for the fermionic superfluid in the BCS-BEC crossover.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Effects of particle shape and surface roughness on van der Waals interactions and coupling to dynamics in nanocrystals

The van der Waals interaction between colloids and nanoparticles is one of the key components to understanding particle aggregation, attachment, and assembly. While the ubiquity of anisotropic particle shapes and surface roughness is well-recognized in nanocrystalline materials, the effect of both on van der Waals forces and torques has not been adequately investigated. Here, in this study, we develop a numerical scheme and determine the van der Waals forces and torques between cubic particles with multiple configurations and relative orientations. Our results show that the van der Waals torque due to anisotropic particle shapes is appreciable at nearly all configurations and mutual angles, outcompeting Brownian motion for various materials systems and conditions. The effect of surface roughness increases this shape effect, resulting in stronger van der Waals interactions ascribed to protrusions in the rough surfaces. Moreover, a scaling analysis indicates that the surface roughness alters the separation dependence of the van der Waals force and, more importantly, significantly influences the dynamics of two approaching particles. Our results clearly demonstrate that surface roughness and anisotropic shape play a crucial role in the energetics and kinetics of various particle-scale and emergent phenomena, such as crystal growth by oriented attachment, nanomaterials synthesis and assembly, mud flow rheology, as well as the deposition of natural nanocrystals within the subsurface.

Arbitrary configurations↗
DOE OSTI2020

Computational study of TATB

We have performed a computational study of TATB. The study is composed of two parts, one where we perform static T = 0 K calculations with several different DFT functionals, to investigate structural properties and obtain a cold curve. Even though the functionals used in this study give poor results at ambient pressure, they perform much better at compression, when the dominance of the van der Waals’ forces in the binding is replaced by more normal interactions. In particular AM05 gives good results, mainly because it doesn’t include any “faulty” van der Waals’. Indeed the van der Waals’ corrected functional (PBE+D2) results shows the worst performance on structural properties. For the cold curve the PBE+D2 functional gives the best results compared to experiments (room temperature) but since the structural properties were bad with this functional we cannot for sure say that this is in any way a validation. It is shown that scaling the AM05 results with a common factor reproduces the experimental data. We leave the question on why to a follow up study but speculate that maybe the experiment and our calculations do not represent the same system set-up. From the structural properties we identify a site in the TATB lattice that contains a high concentration of oxygen and hydrogen. The consequences of this finding, if any, are left to a future project. In the second part of the study we perform extensive high-quality DFT-MD (molecular dynamics with DFT forces) calculations to obtain points on the Hugoniot. This part of the study did not get finished within this project and a more extensive summary of this part will be given in a follow up report at a future date. However, we show that obtaining calculated data is essential for equations of state development since the existing experimental Hugoniot data barely deviates from room temperature isotherm data and thus give no information of the high temperature dependency of materials properties. Our conclusion so far in the project is that being able to calculate materials properties is essential for high explosives since experiments are unable to give information in the high temperature part of phase space. While blind use of DFT cannot (yet) give unambiguous answers, we can still explore qualitatively and use such information to guide us in EOS development. However, the main conclusion is that we need better functionals in DFT to easily extract needed properties from calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Perspectives on van der Waals Density Functionals: The Case of TiS 2

The van der Waals interaction is of foundational importance for a wide variety of physical systems. In particular, van der Waals forces lie at the heart of potential device technologies that may be realized from the functional organization of layered two-dimensional (2D) nanomaterials. Furthermore, for intermediate to large-scale applications modeling, van der Waals density functionals have become the de facto choice for first-principles calculations. In particular, the vdW-DF family of functionals have provided a systematic approach to this theoretically challenging problem. While much progress has been made, there remains room for improvement in the microscopic description of vdW forces from these density functionals. In this work, we compute benchmark results for the binding energy and the electronic density response to binding in TiS2 via accurate diffusion quantum Monte Carlo calculations. We compare these benchmark data to results obtained from local, semilocal, and van der Waals functionals. In particular, we gauge the quality of the original vdW-DF/vdW-DF2 functionals, as well as updated variants such as vdW-DF-C09, vdW-DF-optB88, vdW-DF-optB86b, and vdW-DF2-B86R. We find a close relationship between the accuracy of predicted interlayer separation distances and binding energies for TiS 2 , with the vdW-DF-optB88 functional performing very well in terms of both quantities. In general, the more recently developed functionals are systematic improvements over older ones. However, when considering the response of the electron density to binding, we find that local-density approximation (LDA) and PBEsol generally outperform the vdW-DF functionals in describing the interlayer charge accumulation with vdW-DF-C09 variants performing the best overall.

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

Construction of nano slow-release systems for antibacterial active substances and its applications: A comprehensive review

At present, nano-carrier materials with antibacterial activity are of great significance. Due to the widespread resistance of many pathogenic microorganisms, it has seriously threatened human health. The natural antimicrobial substances extracted from fruits and vegetables can significantly improve their stability combined with nano-carrier materials. The resistance of pathogenic microorganisms will be substantially reduced, greatly enhancing the effect of active antimicrobial substances. Nanotechnology has excellent research prospects in the food industry, antibacterial preservation, food additives, food packaging, and other fields. This paper introduces nano-carrier materials and preparation techniques for loading and encapsulating active antibacterial substances in detail by constructing a nano-release system for active antibacterial substances. The antibacterial effect can be achieved by protecting them from adverse external conditions and destroying the membrane of pathogenic microorganisms. The mechanism of the slow release of the bacteriostatic active substance is also described. The mechanism of carrier loading and release is mainly through non-covalent forces between the bacteriostatic active substance and the carrier material, such as hydrogen bonding, π-π stacking, van der Waals forces, electrostatic interactions, etc., as well as the loading and adsorption of the bacteriostatic active substance by the chemical assembly. Finally, its wide application in food and medicine is introduced. It is hoped to provide a theoretical basis and technical support for the efficient utilization and product development of bacteriostatic active substances.

Cao, Jiayong↗
DOE OSTI2024

Interplay of the forces governing steroid hormone micropollutant adsorption in vertically-aligned carbon nanotube membrane nanopores

Vertically-aligned carbon nanotube (VaCNT) membranes allow water to conduct rapidly at low pressures and open up the possibility for water purification and desalination, although the ultralow viscous stress in hydrophobic and low-tortuosity nanopores prevents surface interactions with contaminants. In this experimental investigation, steroid hormone micropollutant adsorption by VaCNT membranes is quantified and explained via the interplay of the hydrodynamic drag and friction forces acting on the hormone, and the adhesive and repulsive forces between the hormone and the inner carbon nanotube wall. It is concluded that a drag force above 2.2 × 10 —3 pN overcomes the friction force resulting in insignificant adsorption, whereas lowering the drag force from 2.2 × 10 —3 to 4.3 × 10 —4 pN increases the adsorbed mass of hormones from zero to 0.4 ng cm —2 . At a low drag force of 1.6 × 10 —3 pN, the adsorbed mass of four hormones is correlated with the hormone–wall adhesive (van der Waals) force. These findings explain micropollutant adsorption in nanopores via the forces acting on the micropollutant along and perpendicular to the flow, which can be exploited for selectivity.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nanomechanical squeezing: Toward quantum imaging with atomic force microscopy

Leveraging quantum effects in mechanical oscillators promises major advancements in nanometrology, including sensing and imaging. Microscopic cantilevers serve as versatile force sensors with broad applications in nanoscience, nanotechnology, and, increasingly, quantum sensing. Here, we theoretically model and investigate the quantum mechanics of cantilever probes in atomic force microscopy under conditions of reduced thermal noise. Specifically, our model captures the cantilever interaction with a surface via long-range attractive van der Waals forces and short-range repulsive-adhesive interactions described by the Derjaguin-Muller-Toporov model. We find that when the probe resides within the attractive interaction regime, a coherent state emerges, whereas, in the repulsive regime, a squeezed state forms for the cantilever's deformation state. Our calculations explain the functional role of interaction potentials in the quantum dynamics of macroscopic mechanical systems, which are proving useful in quantum sensing and information processing. The presented calculations can be extended to investigate other interaction forces relevant to atomic force microscopy.

Al-Sawai, Wael M. [Lamar Univ., Beaumont, TX (Unit↗
DOE OSTI2024

Critical Shear Stresses for Erosion from Yield Stresses

The critical shear stress for erosion is important in many fields of engineering and science that involve suspension of particles from settled particle beds. However, determining the critical shear stress for erosion remains intricate, particularly where interparticle forces play a key role. Because these forces vary widely (Pease, et al., 2019), a more convenient means of estimating the critical shear stress for erosion would be advantageous. Here we evaluate the assertion that critical shear stresses for erosion may be derived from yield stresses for nominally cohesive particle beds across the full range of particle Reynolds numbers. The critical shear stress for erosion for non-cohesive particle beds may be estimated from the Shields diagrams or the analytical expressions from conservation of force about a particle at the interface. However, equivalent diagrams for cohesive particle beds have remained elusive. In 1992, pioneering analysis by Dade included the influence of the van der Waals force in particle forces balances to show that the critical shear stresses for erosion may be related to yield stresses subject to the limitations of small particle Reynolds numbers, flat particle beds, uniform particle diameters, and negligible electrostatic forces. Here we relax these restrictions. We find that the critical shear stress for erosion does relate to the yield stresses in a linear fashion for sufficiently large yield stresses. A criterion is developed to determine when the yield stresses may be important. Pease LF, AJ Fuher, JA Bamberger, and MJ Minette. 2024. Shields Diagrams for Cohesive Particle Beds. Manuscript. Dade WB, ARM Nowell and PA Jumars. 1992. “Predicting erosion resistance of muds.” Marine Geology, 105 (1992) 285-297.

shear stress, erosion, yield stress, slurry, settl↗
DOE OSTI2024

Fluorophilic Sigma(σ)‐Lock Self‐Healable Copolymers

Abstract Although F‐Containing molecules and macromolecules are often used in molecular biology to increase the binding with Lewis acidic groups by introducing favorable C−F dipoles, there is virtually no experimental evidence and limited understanding of the nature of these interactions, especially their role in synthetic polymeric materials. These studies elucidate the molecular origin of inter‐ and intra‐Chain interactions responsible for self‐healing of F‐Containing copolymers composed of pentafluorostyrene and n‐butyl acrylate units (p(PFS/nBA). Guided by dynamic surface oscillating force (SOF) and spectroscopic measurements supported by molecular dynamics (MD) simulations, these studies show that the reformation of σ‐σ orbitals in −C−F of PFS and CH 3 CH 2 − of nBA units enables the recovery of entropic energy via fluorophilic‐σ‐lock van der Waals forces when PFS/nBA molar ratios are ~50/50. The strength of these interactions determined experimentally for self‐healable PFS/nBA compositions is in the order ~0.3 kcal/mol which primarily comes from fluorophilic‐σ‐lock (~70 %) contributions. These interactions are significantly diminished for non‐self‐healable counterparts. Strongly polarized −C−F σ orbitals create lateral dipolar forces enhancing the affinity towards −C−H orbitals, facilitating energetically favorable interactions. Entropic recovery driven by non‐Covalent bonding offers a valuable tool in designing materials with unique functionalities, particularly self‐healable batteries and energy storage devices.

Gaikwad, Samruddhi↗
DOE OSTI2024

Fluorophilic Sigma(σ)‐Lock Self‐Healable Copolymers

Although F-Containing molecules and macromolecules are often used in molecular biology to increase the binding with Lewis acidic groups by introducing favorable C−F dipoles, there is virtually no experimental evidence and limited understanding of the nature of these interactions, especially their role in synthetic polymeric materials. These studies elucidate the molecular origin of inter- and intra-Chain interactions responsible for self-healing of F-Containing copolymers composed of pentafluorostyrene and n-butyl acrylate units (p(PFS/nBA). Guided by dynamic surface oscillating force (SOF) and spectroscopic measurements supported by molecular dynamics (MD) simulations, these studies show that the reformation of σ-σ orbitals in −C−F of PFS and CH 3 CH 2 − of nBA units enables the recovery of entropic energy via fluorophilic-σ-lock van der Waals forces when PFS/nBA molar ratios are ~50/50. The strength of these interactions determined experimentally for self-healable PFS/nBA compositions is in the order ~0.3 kcal/mol which primarily comes from fluorophilic-σ-lock (~70 %) contributions. These interactions are significantly diminished for non-self-healable counterparts. Strongly polarized −C−F σ orbitals create lateral dipolar forces enhancing the affinity towards −C−H orbitals, facilitating energetically favorable interactions. Entropic recovery driven by non-Covalent bonding offers a valuable tool in designing materials with unique functionalities, particularly self-healable batteries and energy storage devices.

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

Optimizing Magnetic Force Microscopy Resolution and Sensitivity to Visualize Nanoscale Magnetic Domains

Magnetic force microscopy (MFM) enables mapping local magnetic fields across a sample surface with nanoscale resolution. To perform MFM, an atomic force microscopy (AFM) probe whose tip has been magnetized vertically (i.e., perpendicular to the probe cantilever) is oscillated at a fixed height above the sample surface. The resultant shifts in the oscillation phase or frequency, which are proportional to the magnitude and sign of the vertical magnetic force gradient at each pixel location, are then tracked and mapped. Although the spatial resolution and sensitivity of the technique increases with decreasing lift height above the surface, this seemingly straightforward path to improved MFM images is complicated by considerations such as minimizing topographical artifacts due to shorter range van der Waals forces, increasing the oscillation amplitude to further improve sensitivity, and the presence of surface contaminants (in particular water due to humidity under ambient conditions). In addition, due to the orientation of the probe's magnetic dipole moment, MFM is intrinsically more sensitive to samples with an out-of-plane magnetization vector. Here, high-resolution topographical and magnetic phase images of single and bicomponent nanomagnet artificial spin-ice (ASI) arrays obtained in an inert (argon) atmosphere glovebox with <0.1 ppm O 2 and H 2 O are reported. Further, optimization of lift height and drive amplitude for high resolution and sensitivity while simultaneously avoiding the introduction of topographical artifacts is discussed, and detection of the stray magnetic fields emanating from either end of the nanoscale bar magnets (~250 nm long and <100 nm wide) aligned in the plane of the ASI sample surface is shown. Likewise, using the example of a Ni-Mn-Ga magnetic shape memory alloy (MSMA), MFM is demonstrated in an inert atmosphere with magnetic phase sensitivity capable of resolving a series of adjacent magnetic domains each ~200 nm wide.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

A type-I van der Waals heterostructure formed by monolayer WS 2 and trilayer PdSe 2

Two-dimensional (2D) heterostructures, formed by stacking 2D semiconductors through the van der Waals force, have been extensively studied recently. However, the majority of the heterostructures discovered so far possess type-II interfaces that facilitate interlayer charge separation. Type-I interfaces, on the other hand, confine both electrons and holes in one layer, which is beneficial for optical applications that utilize electron–hole radiative recombination. So far, only a few type-I 2D heterostructures have been achieved, which has limited the construction of multilayer heterostructures with sophisticated band landscapes. Here, we report experimental evidence of a type-I interface between monolayer WS 2 and trilayer PdSe 2 . Two-dimensional PdSe 2 has emerged as a promising material for infrared optoelectronic and other applications. We fabricated the heterostructure by stacking an exfoliated monolayer WS 2 flake on top of a trilayer PdSe 2 film, synthesized by chemical vapor deposition. Photoluminescence spectroscopy measurements revealed that the WS 2 exciton peak is significantly quenched in the heterostructure, confirming efficient excitation transfer from WS 2 to PdSe 2 . Femtosecond transient absorption measurements with various pump/probe configurations showed that both electrons and holes photoexcited in the WS 2 layer of the heterostructure can efficiently transfer to PdSe 2 , while neither type of carriers excited in PdSe 2 can transfer to WS 2 . These experimental findings establish a type-I band alignment between monolayer WS 2 and trilayer PdSe 2 . Furthermore, our results further highlight PdSe 2 as an important 2D material for constructing van der Waals heterostructures with emergent electronic and optoelectronic properties.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Pressure-Dependent Magnetic Properties of Quasi-2D Cr 2 Si 2 Te 6 and Mn 3 Si 2 Te 6

Recently, pressure has been used to induce structural and magnetic phase transitions in many layered quantum materials whose layers are linked by van der Waals forces. Materials with such weakly held layers allow for relatively easy manipulation of the superexchange mechanism, which can give rise to novel magnetic behavior. Here, using hydrostatic pressure as a disorderless means to manipulate the interlayer coupling, we applied pressure on two quasi-2D sister compounds, namely, Cr 2 Si 2 Te 6 (CST) and Mn 3 Si 2 Te 6 (MST), up to ~1 GPa. Magnetic property measurements with the application of pressure revealed that the ferromagnetic transition temperature decreases in CST, while the opposite occurs for the ferrimagnetic MST. In MST, magnetization decreases with the increase in pressure, and such a trend is not clearly observed within the pressure range studied for CST. The overall pressure effect on magnetic characteristics such as exchange couplings and magnetic anisotropy energies is also examined theoretically using density functional theory. Exchange coupling in MST is strongly frustrated, and the first nearest neighbor interaction is the most dominant of the components with the strongest pressure dependence. In CST, the exchange coupling parameters exhibit very little dependence on pressure. This combined experimental and theoretical work has the potential to expand to other relevant quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Engineering of Self‐Aggregation‐Resistant MnO 2 Heterostructure with A Built‐in Field for Enhanced High‐Mass‐Loading Energy Storage

Abstract Although MnO 2 has been intensively investigated for energy storage, further applications are limited by van der Waals force‐triggered self‐aggregation that always leads to poorly exposed active sites and compromised reaction dynamics, especially under high‐mass‐loading conditions. Herein, by synergistically coupling interfacial modulation with the Kirkendall effect, this work achieves in situ topological structure reorganization of MnOOH toward the high‐aspect‐ratio MnO 2 heterostructure (Heter‐MnO 2 ) with fully exposed active sites, which is ready to assemble into self‐supporting high‐mass‐loading film (30 mg cm −2 ) with restrained self‐aggregation. Theoretical calculation and dynamics analysis results demonstrate the generation of the built‐in field within the heterostructure, thus enhancing the electronic‐transfer and ionic‐adsorption/transport rates. As such, the 30 mg cm −2 Heter‐MnO 2 electrode achieves a superior areal capacitance of 4762 mF cm −2 at 1 mA cm −2 and a sound rate performance (79% at 100 mA cm −2 ) comparable to those of low‐mass‐loading/thin‐film electrodes. As a proof of concept, the fabricated planar interdigital quasi‐solid‐state symmetric micro‐supercapacitor (MSC) based on the Heter‐MnO 2 electrode can deliver a remarkable areal capacitance of 181 mF cm −2 and a considerable volumetric energy density of 10.3 mWh cm −3 . This methodology highlights the promise of surface/interface chemistry modulation for the configuration of easy‐to‐integrate hierarchical nanostructures to better meet practical energy applications.

Chemistry↗
DOE OSTI2022

Interdigitation-Induced Order and Disorder in Asymmetric Membranes

We studied the transleaflet coupling of compositionally asymmetric liposomes in the fluid phase. The vesicles were produced by cyclodextrin-mediated lipid exchange and contained dipalmitoyl phosphatidylcholine (DPPC) in the inner leaflet and different mixed-chain phosphatidylcholines (PCs) as well as milk sphingomyelin (MSM) in the outer leaflet. In order to jointly analyze the obtained small-angle neutron and X-ray scattering data, we adapted existing models of trans-bilayer structures to measure the overlap of the hydrocarbon chain termini by exploiting the contrast of the terminal methyl ends in X-ray scattering. In all studied systems, the bilayer-asymmetry has large effects on the lipid packing density. Fully saturated mixed-chain PCs interdigitate into the DPPC-containing leaflet and evoke disorder in one or both leaflets. The long saturated acyl chains of MSM penetrate even deeper into the opposing leaflet, which in turn has an ordering effect on the whole bilayer. These results are qualitatively understood in terms of a balance of entropic repulsion of fluctuating hydrocarbon chain termini and van der Waals forces, which is modulated by the interdigitation depth. Monounsaturated PCs in the outer leaflet also induce disorder in DPPC despite vestigial or even absent interdigitation. Instead, the transleaflet coupling appears to emerge here from a matching of the inner leaflet lipids to the larger lateral lipid area of the outer leaflet lipids.

59 BASIC BIOLOGICAL SCIENCES↗