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At least 343 records · Page 19

All sources NASA NTRS DOE OSTI

DOE OSTI2024

Dynamics of polylactic acid under ultrafine nanoconfinement: The collective interface effect and the spatial gradient

Polymers under nanoconfinement can exhibit large alterations in dynamics from their bulk values due to an interface effect. However, understanding the interface effect remains a challenge, especially in the ultrafine nanoconfinement region. In this work, we prepare new geometries with ultrafine nanoconfinement ∼10nm through controlled distributions of the crystalline phases and the amorphous phases of a model semi-crystalline polymer, i.e., the polylactic acid. The broadband dielectric spectroscopy measurements show that ultrafine nanoconfinement leads to a large elevation in the glass transition temperature and a strong increment in the polymer fragility index. Moreover, new relaxation time profile analyses demonstrate a spatial gradient that can be well described by either a single-exponential decay or a double-exponential decay functional form near the middle of the film with a collective interface effect. However, the dynamics at the 1–2 nm vicinity of the interface exhibit a power-law decay that is different from the single-exponential decay or double-exponential decay functional forms as predicted by theories. Thus, these results call for further investigations of the interface effect on polymer dynamics, especially for interfaces with perturbed chain packing.

Chemistry↗

DOE OSTI2025

Probing specific ion effects at air-aqueous dibutyl phosphate interfaces using vibrational sum frequency generation spectroscopy

Molecular properties at air–liquid and liquid–liquid interface hold the key to many processes involving molecular transport across phase boundaries from aerosol formation to carbon cycling and material separation using solvent extraction techniques. Using dibutyl phosphate (DBP) as a representative for partially aqueous soluble surfactants, the specific ion effect (SIE) of the Hofmeister series cations Cs + , Na + , Li + , and Mg 2+ on the partition and interaction between surfactant molecules and water molecules in the air–aqueous interface are investigated using vibrational sum frequency generation spectroscopy and surface tension measurements. In the presence of 1 mM and 1M bulk aqueous phase ionic strength salt concentrations, fundamental qualitative relationships are observed for the salting out of DBP relative to bulk aqueous phase nitrate salt concentrations and the specific cations species. At 1 mM ionic strength, the interfacial charge and hence the interfacial potential modulates the electrostatic interactions; in particular, the counter cations partially screen the negatively charged interface induced by the DBP in a direct Hofmeister order. At 1M ionic strength, the electric field at the interface or interfacial potential is effectively neutralized, and the counter cations promote the partitioning of DBP to the interface depending on their specific interaction with the DBP head group and metal ion hydration properties. The present results lay a foundation to study SIEs of heavier metals on hydrophobic-aqueous DBP interfaces.

Louie, Christina [Washington State University, Pul↗

DOE OSTI2022

On the mechanisms of ion adsorption to aqueous interfaces: air-water vs. oil-water

The adsorption of ions to water-hydrophobe interfaces influences a wide range of phenomena, including chemical reaction rates, ion transport across biological membranes, and electrochemical and many catalytic processes; hence, developing a detailed understanding of the behavior of ions at water-hydrophobe interfaces is of central interest. Here, we characterize the adsorption of the chaotropic thiocyanate anion (SCN − ) to two prototypical liquid hydrophobic surfaces, water-toluene and water-decane, by surface-sensitive nonlinear spectroscopy and compare the results against our previous studies of SCN − adsorption to the air-water interface. For these systems, we observe no spectral shift in the charge transfer to solvent spectrum of SCN − , and the Gibb’s free energies of adsorption for these three different interfaces all agree within error. We employed molecular dynamics simulations to develop a molecular-level understanding of the adsorption mechanism and found that the adsorption for SCN − to both water-toluene and water-decane interfaces is driven by an increase in entropy, with very little enthalpic contribution. This is a qualitatively different mechanism than reported for SCN − adsorption to the air-water and graphene-water interfaces, wherein a favorable enthalpy change was the main driving force, against an unfavorable entropy change.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

First principles study of the electronic structure of the Ni 2 MnIn / InAs and Ti 2 MnIn / InSb interfaces

We present a first principles study of the electronic and magnetic properties of epitaxial interfaces between the Heusler compounds, Ti 2 MnIn and Ni 2 MnIn, and the III-V semiconductors, InSb and InAs, respectively. We use density functional theory (DFT) with a machine-learned Hubbard U correction determined by Bayesian optimization. Here, we evaluate these interfaces for prospective applications in Majorana-based quantum computing and spintronics. In both interfaces, states from the Heusler penetrate into the gap of the semiconductor, decaying within a few atomic layers. The magnetic interactions at the interface are weak and local in space and energy. Magnetic moments of less than 0.1 µB are induced in the two atomic layers closest to the interface. The induced spin polarization around the Fermi level of the semiconductor decays within a few atomic layers. The decisive factor for the induced spin polarization around the Fermi level of the semiconductor is the spin polarization around the Fermi level in the Heusler, rather than the overall magnetic moment. As a result, the ferrimagnetic narrow-gap semiconductor Ti 2 MnIn induces a more significant spin polarization in the InSb than the ferromagnetic metal Ni 2 MnIn induces in the InAs. This is explained by the position of the transition metal d states in the Heusler with respect to the Fermi level. Based on our results, these interfaces are unlikely to be useful for Majorana devices but could be of interest for spintronics.

36 MATERIALS SCIENCE↗

DOE OSTI2022

The Critical Stack Pressure to Alter Void Generation at Li/Solid-Electrolyte Interfaces during Stripping

The lithium stripping process generates vacancies, which may accumulate as voids and lead to uneven current distribution and dendrite growth in the following plating cycles. A stack pressure is typically required during stripping, but how to optimize the stack pressure is not clear. In this work, extremely lithiophilic Li/Li 2 O and lithiophobic Li/LiF interfaces were used to reveal the combining effect of interface interaction and stack pressure induced lithium creep on the stripping critical current density (CCD). A multiscale simulation scheme with Density Functional Theory (DFT), kinetic Monte Carlo (KMC) simulations, and an analytical model was developed. The analytical model predicted lithiophobic interfaces require a higher stack pressure than lithiophilic interfaces to reach the same CCD. The KMC simulations also showed higher stack pressure is needed at lithiophobic interfaces to accelerate Li vacancy diffusion into the bulk and maintain a flat surface. This stack pressure needs to be high enough to alter the Li forward-and-backward hopping barriers at the interface. This multiscale simulation scheme illustrates the importance to include the chemical-mechanical effects during Li stripping morphology evolution. It can be used to design ideal interlayer coating materials to maintain a flat Li surface during cycling.

25 ENERGY STORAGE↗

DOE OSTI2023

An implicit barotropic mode solver for MPAS-ocean using a modern Fortran solver interface

Here, we demonstrate use of a modern Fortran solver interface to manage solver algorithms for an implicit barotropic mode solver in the Model for Predictions Across Scales-Ocean (MPAS-O). ForTrilinos, a Fortran interface to Trilinos that contains a large collection of solver capabilities written in C++, has been implemented in MPAS-O to provide access to a suite of linear solver options. By virtue of the simplified wrapper and interface generator (SWIG) automation tool that generates modern Fortran interfaces to C++ code, we were able to implement the Fortran solver interface in MPAS-O using a familiar Fortran coding style while minimizing performance degradation. The ForTrilinos solver interface is written within MPAS-O’s time stepping modules as a subroutine in conjunction with MPAS-O code. Applied to an idealized ocean and a high-resolution realistic ocean test case, parallel performance of ForTrilinos solvers is examined. It is found that parallel scalability of the ForTrilinos solvers is highly dependent on the number of global synchronization points per solver iteration in each iterative solver algorithm. ForTrilinos solvers perform best compared to the Fortran hand-crafted (FHC) solver when the amount of work per processor is large enough. However, parallel scalability is better with the FHC solver and so when the work per core is modest FHC outperforms ForTrilinos. The intercomparison between the ForTrilinos and FHC solvers reveals that this performance hit in the ForTrilinos solver mostly comes from the global synchronization process, while suggesting that the matrix-vector multiplication process in the FHC solver needs to be optimized for better performance.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

A Scalable & Non-Destructive Characterization Strategy to Study Semiconductor/Dielectric Interfaces and Predict Wafer-Level Device Performance

The defect density present at the dielectric-semiconductor interface in an MOS structure directly influences the channel carrier characteristics in semiconductor devices, especially in wide bandgap material systems used in power devices. While these trap defects are typically quantified through electrical characterization of MOS-capacitor test structures, this treatment offers very little insight into the physical nature of interface defects. Such shortcomings demand a physical characterization strategy to guide fabrication optimization. X-ray photoelectron spectroscopy (XPS) is suggested as a viable technique to determine chemical data for dielectric interfaces formed using atomic layer deposition (ALD) on GaN substrates. Previously, 1-D XPS characterization has confirmed the presence of a Ga x O y interlayer between ALD dielectrics and the GaN substrate. In this work, XPS data is serially collected to form 2-D images of an ALD-Al 2 O 3 /GaN interface as a proof-of-concept experiment for in-situ XPS quality monitoring during ALD processing. The information provided by this work reveals some of the challenges for incorporating XPS characterization as an in-situ strategy during fabrication of GaN-based devices. Separately, electrical mapping of a 2-D array of ALD-Al 2 O 3 /GaN MOS-capacitor devices provide a means to quantify the spatial variations in interface quality across a single wafer. Physical characterization techniques, such as time-of-flight secondary ion mass spectroscopy, provide additional chemical information about the Al 2 O 3 /Ga x O y /GaN structure that complement the electrical mapping results. This analysis shows that a higher Ga x O y content correlates with higher interface state defects for trap energies deep in the band gap.

42 ENGINEERING↗

NASA NTRS1974

Interplanetary stream interfaces

At 1 AU there is a distinct boundary (the stream interface) in the interaction region of a stream in the solar wind, characterized by an abrupt drop in density, a similar increase in temperature, and a small increase in speed. In some cases, this is a tangential discontinuity, in others it is probably evolving into a tangential discontinuity. It is suggested that stream interfaces form in the interplanetary medium as a consequence of the nonlinear evolution of streams generated by an increase in temperature in the solar envelope. This evolution eventually leads to the formation of a reverse shock behind the interface and a forward shock ahead of it. Two instances in which both a stream interface and a reverse shock had developed at 1 AU are presented. Examples of flare-generated shocks that passed through a stream and were observed near a stream interface are also presented. It is shown that stream interfaces are definitely not the same structures that others have identified as piston boundaries.

Burlaga, L. F.↗

NASA NTRS1976

Free-interface methods of substructure coupling for dynamic analysis

Benfield, et al. (1972) showed that among fixed-interface, free-interface, and hybrid substructure coupling methods, the fixed-interface methods as the most accurate and the free-interface methods are the least accurate. In the present note, a substructure coupling method is proposed which employs free-interface substructure modes supplemented by 'reduced flexibility.' Substructure coupling based on the improved substructure model is discussed, and a numerical comparison with Hou's free-interface method is given. To simplify representation of the method proposed, the substructure equations are developed first for constrained substructures, and then the equations representing substructures with rigid-body modes are given. Finally, the equations for coupling of substructures are derived. Example calculations are included.

Craig, R. R., Jr.↗

NASA NTRS1978

Analysis of solidification interface shape during continuous casting of a slab

An analysis was made of the two-dimensional interface shape of a slab ingot being cast continuously by withdrawing it from a mold. The sides of the ingot are being cooled and the upper boundary of the ingot is in contact with a pool of molten metal. The solidification interface shape was determined from the analysis of the heat flow, utilizing the condition that the solidification interface is at constant temperature and must be normal to the lines of heat flow carrying away latent heat of fusion from the interface. The analysis includes the effect of interface curvature which, for a constant rate of withdrawing the cast ingot from the mold, causes the solidification to be nonuniform along the interface. The analysis was carried out by a conformal mapping procedure.

Siegel, R.↗

NASA NTRS1982

Analysis of solidification interface shape resulting from applied sinusoidal heating

Maintaining a flat solidification interface is important for forming desired crystal structures in certain types of metal casting processes. This has application in new manufacturing techniques for naturally strengthened composite components such as turbine blades. The solidification interface shape will adjust to be compatible with the spatial distribution of energy being transferred to it. The interface shape must be found that satisfies conditions of simultaneously being at the fusion temperature and having an imposed spatially varying heat flux. Specific results are obtained for the heat transfer from the liquid phase varying along the interface in a cosine fashion. Interface shapes are found as a function of the amplitude and wavelength of the imposed heat transfer variations, and the sensitivity of the interface shape to these variations is examined.

Siegel, R.↗

NASA NTRS1984

Orbiter middeck/payload standard interfaces control document

The interfaces which shall be provided by the baseline shuttle mid-deck for payload use within the mid-deck area are defined, as well as all constraints which shall be observed by all the users of the defined interfaces. Commonality was established with respect to analytical approaches, analytical models, technical data and definitions for integrated analyses by all the interfacing parties. Any payload interfaces that are out of scope with the standard interfaces defined shall be defined in a Payload Unique Interface Control Document (ICD) for a given payload. Each Payload Unique ICD will have comparable paragraphs to this ICD and will have a corresponding notation of A, for applicable; N/A, for not applicable; N, for note added for explanation; and E, for exception. On any flight, the STS reserves the right to assign locations to both payloads mounted on an adapter plate(s) and payloads stored within standard lockers. Specific locations requests and/or requirements exceeding standard mid-deck payload requirements may result in a reduction in manifesting opportunities.

Source record↗

NASA NTRS1985

The Control of Float Zone Interfaces by the Use of Selected Boundary Conditions

Since the float zone process involves two solid-melt interfaces, possible gas interfaces, heat and mass transfers, various driving forces and complex heating sources, an analysis of the entire process would be very complex. For an initial investigation, a more feasible approach is to examine each component of the process separately. The three principal components are: (1) the shapes of the melt and solid-melt interfaces, (2) the heat and mass transfers, and (3) the heating and cooling sources. This study combined facets of all three components. The purpose of this effort was to study and compute the surface boundary conditions required to give flat (float zone) FZ solid-melt interfaces. This study was undertaken in two phases. The first phase was to investigate the solid zones surface boundary conditions required for flat solid-melt interfaces when given the melt zone surface boundary conditions. The second phase complemented the first and was to investigate the melt zone surface boundary conditions required for flat solid-melt interfaces if given the solid zones surface boundary conditions. Dual integral transform methods were used in both phases; in addition, the use of various numerical methods for differential equations and linear systems of equations were required.

Foster, L. M.↗

NASA NTRS1987

Interface roughness effect on stresses in ceramic coatings

This paper presents an analysis of the interface stress in plasma-sprayed zirconia coatings. The stress distributions along smooth and rough interfaces were calculated for perfectly bonded materials. The effect of mechanial interlock along the interface was also calculated. The interface stresses for noninterlocking interfaces were consistently higher; the interlocking interfaces showed high stresses in small regions only.

Mullen, Robert L.↗

NASA NTRS1989

Numerical studies of the effects of jet-induced mixing on liquid-vapor interface condensation

Numerical solutions of jet-induced mixing in a partially full cryogenic tank are presented. An axisymmetric laminar jet is discharged from the central part of the tank bottom toward the liquid-vapor interface. Liquid is withdrawn at the same volume flow rate from the outer part of the tank. The jet is at a temperature lower than the interface, which is maintained at a certain saturation temperature. The interface is assumed to be flat and shear-free and the condensation-induced velocity is assumed to be negligibly small compared with radial interface velocity. Finite-difference method is used to solve the nondimensional form of steady state continuity, momentum, and energy equations. Calculations are conducted for jet Reynolds numbers ranging from 150 to 600 and Prandtl numbers ranging from 0.85 to 2.65. The effects of above stated parameters on the condensation Nusselt and Stanton numbers which characterize the steady-state interface condensation process are investigated. Detailed analysis to gain a better understanding of the fundamentals of fluid mixing and interface condensation is performed.

Lin, Chin-Shun↗

NASA NTRS1989

Numerical studies of the effects of jet-induced mixing on liquid-vapor interface condensation

Lin, Chin-Shun↗

NASA NTRS1989

Hubble Space Telescope-Space Shuttle interface dynamic verification test

A test program has been developed for the interface between the Space Shuttle Orbiter and the Hubble Space Telescope which couples a standard modal test for a simple suspended structure with a novel, 'interface verification' test. While the free-free modal test is used to verify the high loads generating structural modes due to the interaction of internal components of the structure with the rest of the structure, the interface verification test verifies the character of the high-loading generating modes in which the structure reacts against the booster interface. The novel method excites the structure at a single payload-booster interface DOF, while all other interfaces are left free to move.

Blair, Mark A.↗

NASA NTRS1989

Ballistic-electron-emission microscopy of subsurface defects at the Au-GaAs(100) interface

The application of ballistic-electron-emission microscopy (BEEM) to a study of the influence of GaAs(100) substrate conditions on the formation of a multidefect structure at the Au-GaAs(100) Schottky barrier interface is described. Interfaces prepared on both melt-grown GaAs(100) wafer substrates and MBF-deposited GaAs(100) buffer layers are considered. As a comparison to the study of Au-GaAs(100) interfaces, BEEM imaging is performed on Au-Si(100) interfaces. It is noted that Au-GaAs(100) interface formation is relatively insensitive to the effects of substrate surface condition and substrate bulk defect density, and that the combination of BEEM imaging and BEEM spectroscopy indicates that the heterogeneous interface defects are the result of diffusion between the Schottky barrier electrodes.

Hecht, M. H.↗