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DOE OSTI2011

Structure and mechanism of the diterpene cyclase ent-copalyl diphosphate synthase

The structure of ent-copalyl diphosphate synthase reveals three {alpha}-helical domains ({alpha}, {beta} and {gamma}), as also observed in the related diterpene cyclase taxadiene synthase. However, active sites are located at the interface of the {beta}{gamma} domains in ent-copalyl diphosphate synthase but exclusively in the {alpha} domain of taxadiene synthase. Modular domain architecture in plant diterpene cyclases enables the evolution of alternative active sites and chemical strategies for catalyzing isoprenoid cyclization reactions.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Standard model physics and the digital quantum revolution: thoughts about the interface

Advances in isolating, controlling and entangling quantum systems are transforming what was once a curious feature of quantum mechanics into a vehicle for disruptive scientific and technological progress. Pursuing the vision articulated by Feynman, a concerted effort across many areas of research and development is introducing prototypical digital quantum devices into the computing ecosystem available to domain scientists. Through interactions with these early quantum devices, the abstract vision of exploring classically-intractable quantum systems is evolving toward becoming a tangible reality. Beyond catalyzing these technological advances, entanglement is enabling parallel progress as a diagnostic for quantum correlations and as an organizational tool, both guiding improved understanding of quantum many-body systems and quantum field theories defining and emerging from the standard model. Here, from the perspective of three domain science theorists, this article compiles thoughts about the interface on entanglement, complexity, and quantum simulation in an effort to contextualize recent NISQ-era progress with the scientific objectives of nuclear and high-energy physics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Understanding Self-Assembly and the Stabilization of Liquid/Liquid Interfaces: The Importance of Ligand Tail Branching and Oil-Phase Solvation

Organophosphorus-based ligands represent a versatile set of solvent extraction reagents whose chemical makeup plays an important role in extraction mechanism. We hypothesize that the branching of the extractant hydrophobic tail and its oil-phase solvation affect the liquid/liquid interfacial structure. Understanding the structure mediated adsorption and interfacial ordering becomes key in designing ligands with enhanced selectivity and efficiency for targeted extractions. We employed vibrational sum frequency generation spectroscopy and interfacial tension measurements to extract thermodynamic adsorption energies, map interfacial ordering, and rationalize disparate behaviors of model di-(2-ethylhexyl) phosphoric acid and dioctyl phosphoric acid ligands at the hexadecane water interface. With increased surface loading, ligands with branched hydrophobic tails formed stable interfaces at much lower concentrations than those observed for ligands with linear alkyl tails. The lack of an oil phase and associated solvation results in markedly different interfacial properties, and thus measurements made at air/liquid surfaces cannot be assumed to correlate with the processes occurring at buried liquid/liquid interfaces. Here, we attribute these differences in the surface mediated self-assembly to key variations in hydrophobic interactions and tail solvation taking place in the oil phase demonstrating that interactions in both the polar and nonpolar phases are essential to understand self-assembly and function.

36 MATERIALS SCIENCE↗

NASA NTRS1990

Microgravity Science and Application Program tasks, 1989 revision

The active research tasks, as of the fiscal year 1989, of the Microgravity Science and Applications Program, NASA Office of Space Science and Applications, involving several NASA Centers and other organizations are compiled. The purpose is to provide an overview of the program scope for managers and scientists in industry, university, and government communities. The scientists in industry, university, and government communities. An introductory description of the program, the strategy and overall goal, identification of the organizational structures and people involved, and a description of each task are included. Also provided is a list of recent publications. The tasks are grouped into several major categories: electronic materials, solidification of metals, alloys, and composites; fluids, interfaces, and transport; biotechnology; glasses and ceramics; combustion science; physical and chemistry experiments (PACE); and experimental technology, facilities, and instrumentation.

Source record↗

DOE OSTI2019

Formation Mechanisms and Microstructure Characterization of Al/Al{sub 3}Ni In-situ Composite by Compound Casting

The Compound casting method was used to produce an Al/Ni bimetal composite. The mechanisms of formation of the reinforcing intermetallic phases were studied and the produced bimetal composite’s microstructure was then characterized. The results showed that the Al/Ni interface consisted of two intermetallic layers including Al{sub 3}Ni{sub 2} and Al{sub 3}Ni. It is suggested that the Al{sub 3}Ni reinforcing particles of the composite originated from two sources. (1) Some Al{sub 3}Ni particles detached from the Al{sub 3}Ni layer formed at the interface between the Ni core and the Al melt and dispersed in the liquid Al and (2) Al-Al{sub 3}Ni eutectic phase, which formed during the solidification process. The increase in the temperature led to the formation of more reinforcing particles and extended the depth of dispersion of the particles in the Al matrix.

36 MATERIALS SCIENCE↗

DOE OSTI2011

Flexible, foldable, actively multiplexed, high-density electrode array for mapping brain activity in vivo

Arrays of electrodes for recording and stimulating the brain are used throughout clinical medicine and basic neuroscience research, yet are unable to sample large areas of the brain while maintaining high spatial resolution because of the need to individually wire each passive sensor at the electrode-tissue interface. To overcome this constraint, we developed new devices that integrate ultrathin and flexible silicon nanomembrane transistors into the electrode array, enabling new dense arrays of thousands of amplified and multiplexed sensors that are connected using fewer wires. We used this system to record spatial properties of cat brain activity in vivo, including sleep spindles, single-trial visual evoked responses and electrographic seizures. We found that seizures may manifest as recurrent spiral waves that propagate in the neocortex. As a result, the developments reported here herald a new generation of diagnostic and therapeutic brain-machine interface devices.

high spatial resolution↗

DOE OSTI2018

Molecular Beam Epitaxy of Materials Interfaces with Atomic Precision

In this contribution a few selected examples to engineer material interfaces in nanostructured solids with atomic precision by means of molecular beam epitaxy (MBE) are presented. The examples include 2D electron gas systems for quantum transport and mesoscopic physics, quantum cascade lasers, Sb-based materials, ferromagnet-semiconductor heterostructures, as well as oxide materials for electronics and quantum physics. Finally, the prospects to fabricate novel van-der-Waals heterostructures are briefly discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Interfacial thermal conductance between few to tens of layered-MoS 2 and c-Si: Effect of MoS 2 thickness

We report a systematic investigation of interfacial thermal conductance (G k ) between few to tens -layered mechanical exfoliated molybdenum disulfide (MoS 2 ) and crystalline silicon (c-Si). Based on Raman spectroscopy, we find G k at room temperature increases with increased layer numbers of MoS 2 from 0.974 MW m -2 K -1 to 68.6 MW m -2 K -1 . The higher G k of thicker samples reveals their better interface contact with the substrate, leading to accordingly improved interfacial energy coupling. Molecular dynamics (MD) simulations are conducted to interpret and compare with the experimental observations. MD simulations predict a thermal conductance in the range of 53–77 MW m -2 K -1 , which agrees well with the upper bound G k measured in our work. The thickness dependence of measured G k reflects the improved interface spacing for thicker MoS 2 samples. This phenomenon is further confirmed by the Raman intensity enhancement study by the interface spacing and local optical interference calculations.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Optical absorption in silicon layers in the presence of charge inversion/accumulation or ion implantation

We determine the optical losses in gate-induced charge accumulation/inversion layers at a Si/SiO{sub 2} interface. Comparison between gate-induced charge layers and ion-implanted thin silicon films having an identical sheet resistance shows that optical losses can be significantly lower for gate-induced layers. For a given sheet resistance, holes produce higher optical loss than electrons. Measurements have been performed at λ = 1550 nm.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Elastic Green’s Function in Anisotropic Bimaterials Considering Interfacial Elasticity

Here, the two-dimensional elastic Green’s function is calculated for a general anisotropic elastic bimaterial containing a line dislocation and a concentrated force while accounting for the interfacial structure by means of a generalized interfacial elasticity paradigm. The introduction of the interface elasticity model gives rise to boundary conditions that are effectively equivalent to those of a weakly bounded interface. The equations of elastic equilibrium are solved by complex variable techniques and the method of analytical continuation. The solution is decomposed into the sum of the Green’s function corresponding to the perfectly bonded interface and a perturbation term corresponding to the complex coupling nature between the interface structure and a line dislocation/concentrated force. Such construct can be implemented into the boundary integral equations and the boundary element method for analysis of nano-layered structures and epitaxial systems where the interface structure plays an important role.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Revealing the surface interface correlations in a-Si:H films by 2D detrended fluctuation analysis

Modified 2D detrended fluctuation analysis is used to reveal surface interface correlations. Model surfaces with a known rule of construction and different structural properties (ordered, weakly ordered, and random) are investigated. Obtained values of the scaling exponent are compared with known scales of values. Features of the scaling behavior on different scales are established. It is shown that the method can be effectively applied to studying the surface evolution, e.g., in growing disordered semiconductor films, estimating the degree of ordering, and investigating self-organization processes. The surfaces of amorphous hydrogenated silicon films are investigated by atomic force microscopy. 2D detrended fluctuation analysis shows the non-monofractality of the surfaces and the presence of several surface interface components: noise and sinusoidal.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Note: Sample cells to investigate solid/liquid interfaces with neutrons

The design of sample cells to study solid/liquid interfaces by neutron reflection is presented. Use of standardized components and a modular design has allowed a wide range of experiments that include grazing incidence scattering and conventional small-angle scattering. Features that reduce background scattering are emphasized. Various flow arrangements to fill and replenish the liquid in the cell as well as continuous stirring are described.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2018

Dynamic Impact of Electrode Materials on Interface of Single-Crystalline Methylammonium Lead Bromide Perovskite

One of the current challenges in methylammonium lead halide (MAPbX 3 ) perovskite application research is understanding contact formation and interfacial phenomena for highly efficient and stable device performance. For semiconductors, development of contact formation is inseparable from device performance and stability. Single–crystalline MAPbX3 has become of great interest for perovskite devices in photodetectors, light–emitting diodes, and more recently in high–energy radiation detection. Deeper research is required to understand interfacial interactions in single–crystalline MAPbX 3 . This article focuses on the dynamic impact of electrode metal (Au and Cr) on methylammonium lead bromide (MAPbBr 3 ) single crystals. It is studied how charge transport properties of single crystal MAPbBr 3 can be tuned via electrode material selection at the metal/MAPbBr 3 interface to improve device performance with proper contact formation. The ability to create an ohmic–like or nonohmic contact by switching the electrode metal from Cr to Au, respectively, is demonstrated. It is observed that the interfacial charge transfer resistance (recombination resistance) of the Cr/MAPbBr 3 interface is 1.79 × 10 9 Ω, compared to 1.32 × 10 7 Ω for the Au/MAPbBr 3 . Cr contacts can reduce hysteretic behavior by reducing interfacial recombination and interfacial polarization. Furthermore, these studies provide insight to metal/MAPbX 3 interfacial interactions toward device engineering for hole transport layer–free MAPbX 3 device structures.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Codesigning Alloy Compositions of CdSe y Te 1− y Absorbers and Mg x Zn 1− x O Contacts to Increase Solar Cell Efficiency

Thin‐film solar cells such as CdTe are a major commercial photovoltaic technology, with more than 25 GW installed worldwide and levelized costs of electricity competitive with fossil fuels. Further progress may result from integrating CdSe y Te 1− y absorbers with Mg x Zn 1− x O contacts, but the device efficiency is difficult to maximize due to coupled dependence on chemical composition of both alloys. Herein, a high‐throughput approach is demonstrated to codesign chemical compositions in alloyed Mg x Zn 1− x O/CdSe y Te 1− y thin‐film solar cells, using combinatorial libraries of PV devices with orthogonal composition gradients in CdSe y Te 1− y absorbers and Mg x Zn 1− x O contacts. It is found that the solar cell performance is a strong and coupled function of both elemental compositions, with efficiency up to 17.7% ( V OC = 836 mV, fill factor = 69%, J SC = 30.6 mA cm −2 ) at atomic compositions of Mg/(Mg + Zn) ≈18% and average Se/(Se + Te) ≈4%. These performance trends among >100 devices are explained by >100 ns lifetime of photoexcited charge carriers at the Mg x Zn 1− x O/CdSe y Te 1− y interface where strong Se accumulation is also observed. This study reports the optimal compositions of the commercially relevant Mg x Zn 1− x O/CdSe y Te 1− y solar cells and demonstrates a general approach to codesigning performance of alloyed thin‐film solar cells and other optoelectronic devices.

14 SOLAR ENERGY↗

DOE OSTI2019

Dopant-Dependent Stability of Garnet Solid Electrolyte Interfaces with Lithium Metal

Li 7 La 3 Zr 2 O 12 (LLZO) garnet-based materials doped with Al, Nb or Ta to stabilize the Li + -conductive cubic phase are a particularly promising class of solid electrolytes for all-solid-state lithium metal batteries. Understanding of the intrinsic reactivity between solid electrolytes and relevant electrode materials is crucial to developing high voltage solid-state batteries with long lifetimes. Using a novel, surface science-based approach to characterize the intrinsic reactivity of the Li-solid electrolyte interface, we determine that, surprisingly, some degree of Zr reduction takes place for all three dopant types, with the extent of reduction increasing as Ta < Nb < Al. Significant reduction of Nb also takes place for Nb-doped LLZO, with electrochemical impedance spectroscopy (EIS) of Li||Nb-LLZO||Li symmetric cells further revealing significant increases in impedance with time and suggesting that the Nb reduction propagates into the bulk. Density functional theory (DFT) calculations reveal that Nb-doped material shows a strong preference for Nb dopants towards the interface between LLZO and Li, while Ta does not exhibit a similar preference. Furthermore EIS and DFT results, coupled with the observed reduction of Zr at the interface, are consistent with the formation of an “oxygen-deficient interphase” (ODI) layer whose structure determines the stability of the LLZO-Li interface.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Nucleation and Growth of PbBrF Crystals at the Liquid Mercury–Electrolyte Interface Studied by Operando X-ray Scattering

In this work, detailed in operando studies of electrochemically induced PbBrF deposition at the liquid mercury/liquid electrolyte interface are presented. The nucleation and growth were monitored using time-resolved X-ray diffraction and reflectivity combined with electrochemical measurements, revealing a complex potential-dependent behavior. PbBrF deposition commences at potentials above –0.7 V with the rapid formation of an ultrathin adlayer of one unit cell thickness, on top of which (001)-oriented three-dimensional crystallites are formed. Two potential regimes are identified. At low overpotentials, slow growth of a low surface density film of large crystals is observed. At high overpotentials, crossover to a potential-independent morphology occurs, consisting of a compact PbBrF deposit with a saturation thickness of 25 nm, which forms within a few minutes. This potential behavior can be rationalized by the increasing supersaturation near the interface, caused by the potential-dependent Pb2+ deamalgamation, which changes from a slow reaction-controlled process to a fast transport-controlled process in this range of overpotentials. In addition, growth on the liquid substrate is found to involve complex micromechanical effects, such as crystal reorientation and film breakup during dissolution.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Graphical tools for macromolecular crystallography in PHENIX

A new Python-based graphical user interface for the PHENIX suite of crystallography software is described. This interface unifies the command-line programs and their graphical displays, simplifying the development of new interfaces and avoiding duplication of function. With careful design, graphical interfaces can be displayed automatically, instead of being manually constructed. The resulting package is easily maintained and extended as new programs are added or modified.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Hybrid stretchable circuits on silicone substrate

When rigid and stretchable components are integrated onto a single elastic carrier substrate, large strain heterogeneities appear in the vicinity of the deformable-non-deformable interfaces. In this paper, we report on a generic approach to manufacture hybrid stretchable circuits where commercial electronic components can be mounted on a stretchable circuit board. Similar to printed circuit board development, the components are electrically bonded on the elastic substrate and interconnected with stretchable electrical traces. The substrate—a silicone matrix carrying concentric rigid disks—ensures both the circuit elasticity and the mechanical integrity of the most fragile materials.

36 MATERIALS SCIENCE↗