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At least 1,261 records · Page 70

Blockage and flow studies of a generalized test apparatus including various wing configurations in the Langley 7-inch Mach 7 Pilot Tunnel

A 1/12th scale model of the Curved Surface Test Apparatus (CSTA), which will be used to study aerothermal loads and evaluate Thermal Protection Systems (TPS) on a fuselage-type configuration in the Langley 8-Foot High Temperature Structures Tunnel (8 ft HTST), was tested in the Langley 7-Inch Mach 7 Pilot Tunnel. The purpose of the tests was to study the overall flow characteristics and define an envelope for testing the CSTA in the 8 ft HTST. Wings were tested on the scaled CSTA model to select a wing configuration with the most favorable characteristics for conducting TPS evaluations for curved and intersecting surfaces. The results indicate that the CSTA and selected wing configuration can be tested at angles of attack up to 15.5 and 10.5 degrees, respectively. The base pressure for both models was at the expected low level for most test conditions. Results generally indicate that the CSTA and wing configuration will provide a useful test bed for aerothermal pads and thermal structural concept evaluation over a broad range of flow conditions in the 8 ft HTST.

Albertson, C. W.↗

Quaternary rare-earth sulfides RE{sub 3}M{sub 0.5}GeS{sub 7} (RE=La–Nd, Sm; M=Co, Ni) and Y{sub 3}Pd{sub 0.5}SiS{sub 7}

The two metal-deficient series of quaternary Ge-containing sulfides RE{sub 3}M{sub 0.5}GeS{sub 7} (RE = La–Nd, Sm; M = Co, Ni), as well as the related Si-containing sulfide Y{sub 3}Pd{sub 0.5}SiS{sub 7}, were prepared by reactions of the elements at 1050 °C. Single-crystal X-ray diffraction analysis performed on all compounds confirmed noncentrosymmetric hexagonal structures (space group P6{sub 3}, Z =2) with cell parameters in the ranges of a =10.0–10.3 Å and c =5.7–5.8 Å for RE{sub 3}Co{sub 0.5}GeS{sub 7} and RE{sub 3}Ni{sub 0.5}GeS{sub 7}, or a =9.7891(3) Å and c =5.6840(4) Å for Y{sub 3}Pd{sub 0.5}SiS{sub 7}. They are classified as La{sub 3}Mn{sub 0.5}SiS{sub 7}-type structures, with M atoms centred within octahedra (in contrast to La{sub 3}CuSiS{sub 7}-type structures in which M atoms occupy trigonal planar sites) and Ge atoms centred within tetrahedra, both types of polyhedra being arranged in one-dimensional stacks aligned along the c-direction. Charge balance requirements dictate half-occupancy of the M sites. However, bond valence sum arguments indicated that the M atoms are somewhat underbonded within these octahedral sites, so that there is evidence that in some compounds, they can also enter the trigonal planar site at low occupancy (~5%). Magnetic measurements on RE{sub 3}Co{sub 0.5}GeS{sub 7} (RE = Ce, Pr, Sm) revealed paramagnetic behaviour for the Ce and Pr members and apparent antiferromagnetic ordering (T{sub N} =14 K) for the Sm member; fitting to the Curie-Weiss law gave effective magnetic moments consistent with the presence of RE{sup 3+} and Co{sup 2+} species. Band structure calculations on ordered models of La{sub 3}M{sub 0.5}GeS{sub 7} (M = Co, Ni) showed that the Fermi level cuts through M 3d states in the DOS curve and supported the presence of strong M–S and Ge–S bonding interactions. - Graphical abstract: RE{sub 3}M{sub 0.5}GeS{sub 7} (M = Co, Ni) and Y{sub 3}Pd{sub 0.5}SiS{sub 7} contain M atoms partially occupying octahedral and, in some cases, trigonal planar sites within noncentrosymmetric hexagonal structures. - Highlights: • The missing M = Co and Ni series in hexagonal RE{sub 3}M{sub 0.5}GeS{sub 7} have been prepared. • Charge balance is ensured through half occupancy of octahedral M sites. • In some cases, a secondary trigonal planar M site is occupied at very low levels. • Magnetic measurements on RE{sub 3}Co{sub 0.5}GeS{sub 7} support presence of RE{sup 3+} and Co{sup 2+}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

XAFS studies on battery materials: Data analysis supported by a chemometric approach

The large amount of data collected during a typical operando X-ray absorption fine structure (XAFS) experiment and the interest to thoroughly investigate and comprehend a redox process occurring in a Li-ion battery need an advanced data analysis approach. In this context, multivariate curve resolution (MCR) has gained attention as chemometric technique that allows the identification of the number of the species and their existence range without any a priori information on the studied system. Herein the call for an advanced data treatment is answered by a joint XAFS-MCR approach, able to unveil the local structural dynamics of the selected species, providing a quick and efficient data interpretation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Deciphering phase evolution in complex metal oxide thin films via high-throughput materials synthesis and characterization

Discovery of structure-property relationships in thin film alloys of complex metal oxides enabled by high-throughput materials synthesis and characterization facilities is demonstrated here with a case-study. In this study, thin films of binary transition metal oxides (Ti–Zn) are prepared by pulsed laser deposition with continuously varying Ti:Zn ratio, creating combinatorial samples for exploration of the properties of this material family. The atomic structure and electronic properties are probed by spatially resolved techniques including x-ray absorption near edge structures (XANES) and x-ray fluorescence (XRF) at the Ti and Zn K-edge, x-ray diffraction, and spectroscopic ellipsometry. The observed properties as a function of Ti:Zn ratio are resolved into mixtures of five distinguishable phases by deploying multivariate curve resolution analysis on the XANES spectral series, under constraints set by results from the other characterization techniques. First-principles computations based on density function theory connect the observed properties of each distinct phase with structural and spectral characteristics of crystalline polymorphs of Ti–Zn oxide. Continuous tuning of the optical absorption edge as a function of Ti:Zn ratio, including the unusual observation of negative optical bowing, exemplifies a functional property of the film correlated to the phase evolution.

36 MATERIALS SCIENCE↗

Data Processing Package for Cyclic Integrated Reversible Bending Fatigue Testing

A data processing software package has been introduced. The package was developed using MATLAB with the aid of the Curve Fitting Toolbox. The package is made up of four modules: pre-processing, data processing for static testing, data processing for monitoring, and data processing for measurements. CIRFT data are structured with multiple levels of architecture involving group, specimen, session, and scan/block. The degree of complexity of the data structure depends on whether a test is static or cyclic.The test results are presented in figures, scatter plots, and tables. For static testing, the output in tables provides bending mechanical properties and characteristic points of moment–curvature relation: flexural rigidities in linear segments of loading and unloading stages, intersection points between characteristic segments of the curve, and equivalent stress and strain quantities. For cyclic testing, the table output lists control and fatigue life and responsive/dependent quantities including moment, curvature, flexural rigidity, flexural hysteresis, rigidity phase angle, and equivalent stresses and strains. In addition, derivatives such as half-gage length and sensor spacing correction are included. The output also provides standard deviations of the reported quantities when they are applicable or available. The data processing package can serve as a fundamental characterization tool in mechanical study of materials. The package is intended primarily for data processing for the CIRFT process and can also be used in applications for which similar testing requirements exist.

36 MATERIALS SCIENCE↗

The Center for Momentum Transport and Flow Organization in Plasmas - Final Scientific Report

Overview of University of Colorado Efforts: The University of Colorado group has focused on two primary fronts during the grant period: development of a variety of multi-point diagnostic and/or imaging analysis techniques, and momentum-transport related experiments on a variety of devices (NSTX at PPPL, CSDX at UCSD, LAPD at UCLA, DIII-D at GA). Experimental work has taken advantage of several diagnostic instruments, including fast-framing cameras for imaging of electron density fluctuations (either directly or using injected gas puffs), ECEI for imaging of electron temperature fluctuations, and multi-tipped Langmuir and magnetic probes for corroborating measurements of Reynolds and Maxwell stresses. Mode Characterization in CSDX: We have performed a series of experiments at the CSDX linear device at UCSD, in collaboration with Center PI G. Tynan's group. The experiments included a detailed study of velocity estimation techniques, including direct comparisons between Langmuir probes and image-based velocimetry from fast-framing camera data. We used the camera data in a second set of studies to identify the spatial and spectral structure of coherent modes, which illuminates wave behavior to a level of detail previously unavailable, and enables direct comparison of dispersion curves to theoretical estimates. In another CSDX study, similar techniques were used to demonstrate a controlled transition from nonlinearly coupled discrete eigenmodes to fully developed broadband turbulence. The axial magnetic field was varied from 40-240 mT, which drove the transition. At low magnetic fields, the plasma is dominated by drift waves. As the magnetic field is increased, a strong potential gradient at the edge introduces an ExB shear-driven instability. At the transition, another mode with signatures of a rotation-induced Rayleigh–Taylor instability appears at the central plasma region. Concurrently, large axial velocities were found in the plasma core. For larger magnetic fields, all of the instabilities co-exist, leading to rich plasma dynamics and fully developed broadband turbulence. Edge-Turbulence and Flow Experiments in NSTX: A series of Gas Puff Imaging (GPI) observations on NSTX revealed a quasi-periodic oscillation in the plasma edge preceding the L-H transition in a limited set of neutral beam heated plasmas. These ~3 kHz flow oscillations exhibit both long wavelength and long correlation lengths, suggesting they are zonal-flow-like. The flow oscillations are strongly correlated with modulations of the level of edge turbulence, thus the system appears to undergo a predator--prey-type limit-cycle preceding the L-H transition. However, a clear trigger for the L-H transition was not observed. Reynolds stress profiles were obtained directly from image velocimetry for L-mode periods ELM-Precursor Studies in NSTX: A separate study based on NSTX-GPI data captured the two-dimensional evolution of edge-localized mode (ELM) precursors. Precursor events were observed preceding ELMs and ELM-induced H–L back-transitions in radio-frequency heated H-mode plasmas, and the growth of the precursor mode through the ELM filamentation was imaged in the plane perpendicular to the local B-field. Strong edge intensity modulations appeared to propagate in the electron diamagnetic direction while steadily drifting radially outwards. Intensity fluctuations were observed at frequencies around 20 kHz and wavenumbers of 0.05-0.2 cm -1 . Upon growing to a trigger point, precursor fluctuations were seen to form filamentary structures and move into the scrape-off layer (SOL) explosively with radial velocities peaking at 8 km/s. Once in the SOL, filaments reverse their propagation direction and travel in the ion diamagnetic direction. Edge intensity fluctuations were strongly correlated with magnetic signals from Mirnov coils, and toroidally distributed coils estimated toroidal mode numbers of n=5-10. Quantitatively similar precursors have been observed in ohmic H-mode plasmas as well, though significantly fewer events are seen in the ohmic cases and none were observed in the near-threshold NBI H-modes studied. Development of Velocimetry and Image Analysis Techniques: Along with the experiments listed above, the Colorado group has continued to explore various velocimetry techniques and their range of validity. We have developed a “linear optical flow” code, which calculates smooth velocity maps while accurately assessing local regions of high curl. This is critical for separating spatial scales of velocity behavior, and thus transport. This code has recently come on-line, and we are currently using it to revisit a number of older datasets. Additionally, we have worked on developing pattern-recognition techniques for imaging diagnostics, based on established digital image compression algorithms. This has the potential to open the analysis of turbulent plasma behavior beyond the well-trodden Fourier and wavelet approaches. Finally, we have extended several of these image-analysis routines to multiple other diagnostic sets, including GPI datasets in NSTX and ECEI imaging on DIII-D. In one study, correlation maps were used to measure the full 2-D mode structure of drift-wave level structures using ECEI for the first time. This enabled direct comparison to gyrokinetic simulations using the GEM code, from which is was determined that TEM modes were being measured in DIII-D.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Comment on 'Observation of intrinsic bistability in resonant-tunneling structures'

It is suggested that the intrinsic bistability observed by Goldman et al. (1987) occurred not because of charging of the well, as is claimed, but because of oscillations in the negative-resistance region. A typical I-V curve for a double-barrier resonant-tunneling (DBRT) diode which is known to be oscillating is presented. In a reply to this comment, Goldman et al. show that the series resistance (of about 100 ohms) in Sollner's sample leads to extrinsic, rather than intrinsic, bistability. It is furthermore suggested that the mere presence of an oscillation does not in itself exclude intrinsic bistability in a DBRT structure. It is also noted that the intrinsic bistability and buildup of negative charge-space in a DBRT structure well has been demonstrated experimentally by Payling et al. (1987).

Sollner, T. C. L. G.↗

Robotic Assisted Non-Destructive Testing (NDT)

Mission Statement: Concrete wall characterization for structural integrity evaluation of H-Canyon exhaust tunnel using a remote controlled robotic arm with a NDT Concrete Instrument. Challenges: Rough and Curved Surfaces, Remote location. The UR5 is a collaborative robotic arm capable of: Payload: 11 lbs (5 kg), Reach: 33.5 in (850 mm), Footprint: 5.87 in (149 mm) diameter, Weight: 45.4 Ibs (20.6 kg). The force torque sensor reacts to a set value inputted by the user that can be utilized for sensitive products. This allows the UR5 to react to surfaces using the built-in function to search for a wall and orient itself normal to that plane. The Proceq Pundit 250 array is a nondestructive device that the user applies against a concrete wall and scans using ultrasonic transducers. The back wall and other defects can be show through the touchscreen. A fixture to hold the Proceq Pundit 250 array onto the UR5 robotic arm was designed and 3D printed. It includes openings for easy access to the buttons from the Pundit array as well as a reinforced structural design. The scan from the Pundit array can show the back-wall, rebars, and other defects to assist in determining the structural integrity. In order to scan, a program was made to search for the wall first. 1. The UR5 robotic arm will go to the desired location away from the wall. 2. It will then search for the wall by moving towards it slowly. 3. After contact, the force applied will slowly but steadily increase to a preset value inputted by the user. 4. The force torque sensor will use those values and communicate with the UR5 by adjusting the arm to become normal to the wall. 5. The arm will then apply force to push back the transducers on the Pundit array to avoid gaps. 6. It will then prompt the user to collect data and wait until finished. The UR5 teach pendant allows the user to program the robot to perform automated and repeatable tasks. It includes a free drive mode which allows the user to move the arm to a desired position by hand. The user can also apply restricted planes which include either stopped or slower motion to ensure safety. The concrete sample being tested includes rebars and different grades of surface roughness to understand the readings from the Proceq Pundit 250 array. Desired concrete samples are currently being fabricated that will simulate the terrain being tested.

3D PRINTING↗

Changes in the Stress–Strain States of Subsurface Layers of Steel During Loading

As a result of investigations of compressive deformation of steel specimens using a Vic-3D optical system it is found out that the regions of local deformations along two mutually perpendicular directions possess different character near the butt ends of the specimen in compression. It is underlined that the values of strains along these directions are also different. In the central part of the specimen, an oval region is formed with varied patterns of microstrain distribution. The transition from the stage of elastic strain (Region I in the stress–strain curve σ = f(ɛ)) to plastic deformation is accompanied by a transition from the chaotic diversified distribution of the spatial structural elements into long bands with a characteristic distribution pattern on the specimen surface: along the macrobands of plastic deformation from the corners and side faces of the specimen towards its center. Starting from Stage 1 and to the middle of Stage IV, the key role in the strain evolution on the surface belongs to the macrobands of localized plastic flow. At the end of Stage IV, the macrobands of plastic flow degenerate. A special focus is made on the fact that the transition from one stage to the other results in the changes of the strain field distributions on the specimen surface and is characterized by a different value of the strain hardening coefficient.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Special Aspects of Microstructure, Deformation and Fracture of Bioinert Zirconium and Titanium-Niobium Alloys in Different Structural States

The characteristics of microstructure, deformation and fracture of Zr – 1 wt% Nb and Ti – 45 wt% Nb bioinert alloys in the coarse- and ultrafine-grained states are investigated. It is shown that the ultrafine-grained structure formed in them ensures excellent mechanical properties of the alloys and affects the stages of the stress-strain curves and the behavior of the maximum temperature vs. deformation time plot. The formation of an α-phase in the Ti – 45 wt% Nb ultrafine-grained alloy suppresses the linear stage VI characterized by a constant strain hardening coefficient. In stage VII, the strain hardening coefficient rapidly becomes negative, which indicates the material softening prior to its failure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Development of the multi-purpose Cologne Compact Differential Plunger (CoCoDiff) for the measurement of nuclear level lifetimes with the Recoil Distance Doppler-shift method

Here, a new 3-foil plunger device, the Cologne Compact Differential (CoCoDiff) plunger has been built and commissioned. Due to its compact size, it can be used together with many different spectrometers and auxiliary detectors. As a commissioning experiment, level lifetimes of the $2^{+}_{1}$ and the $4^{+}_{1}$ excited states of 50 Cr have been measured, using the Differential Decay Curve method (DDCM). A derivation is given on how this method can be applied to a differential plunger measurement, in order to measure distances for lifetimes from two different regions of sensitivity at the same time. The commissioning experiment took place at the Cologne FN tandem accelerator, using the reaction 24 Mg( 32 S,4p2n) 50 Cr. Lifetimes, deduced from this measurement, agree well with literature values from earlier measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Identification of the molecular-weight growth reaction network in counterflow flames of the C 3 H 4 isomers allene and propyne

The reaction networks responsible for aromatics formation in counterflow flames of the C 3 H 4 isomers allene and propyne are identified through a combined experimental and modeling study. Mole fraction profiles of near-atmospheric pressure (933 mbar) diffusion flames fueled by the C 3 H 4 isomers are analyzed by means of a newly assembled, chemically detailed kinetic mechanism. The experiment consists of a counterflow burner system that is coupled to a high-resolution time-of-flight molecular-beam mass spectrometer with single-photon ionization via synchrotron-generated vacuum-ultraviolet photons. Flame-sampled, mass-specific photoionization efficiency curves are used to identify the presence of aliphatically substituted aromatic species in addition to the commonly considered pericondensed ring structures. The new mechanism describes the formation and growth of aromatics through repetitive sequences of radical–radical and radical–molecule reactions that include C 1 6 intermediates. Higher concentrations of aromatic species are observed in the allene flame and the new mechanism captures the observed experimental trends very accurately. The results indicate the importance of the aliphatically substituted aromatics and of ring-enlargement reactions for the growth reactions. According to the model simulations, radical+radical recombination and PAH-radical+molecule reactions play an important role in PAH growth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Observations of modal coupling due to bolted joints in an experimental benchmark structure

The goal of this paper is to present a set of measurements from a benchmark structure containing two bolted joints to support future efforts to predict the damping due to the joints and to model nonlinear coupling between the first two elastic modes. Bolted joints introduce nonlinearities in structures, typically causing a softening in the natural frequency and an increase in damping because of frictional slip between the contact interfaces within the joint. These nonlinearities pose significant challenges when characterizing the response of the structure under a large range of load amplitudes, especially when the modal responses become coupled, causing the effective damping and natural frequency to not only depend on the excitation amplitude of the targeted mode, but also the relative amplitudes of other modes. In this work, two nominally identical benchmark structures, known in some prior works as the S4 beam, are tested to characterize their nonlinear properties for the first two elastic modes. Detailed surface measurements are presented and validated through finite element analysis and reveal distinct contact interactions between the two sets of beams. The free-free test structures are excited with an impact hammer and the transient response is analyzed to extract the damping and frequency backbone curves. A range of impact amplitudes and drive points are used to isolate a single mode or to excite both modes simultaneously. Differences in the nonlinear response correlate with the relative strength of the modes that are excited, allowing one to characterize mode coupling. Each of the beams shows different nonlinear properties for each mode, which is attributed to the different contact pressure distributions between the parts, although the mode coupling relationship is found to be consistent between the two. Lastly, the test data key finding are presented in this paper and the supporting data is available on a public repository for interested researchers.

42 ENGINEERING↗

Understanding How Ligand Functionalization Influences CO2 and N2 Adsorption in a Sodalite Metal–Organic Framework

In this work, a detailed study is conducted to understand how ligand substitution influences the CO2 and N2 adsorption properties of two highly crystalline sodalite metal–organic frameworks (MOFs) known as Cu–BTT (BTT–3 = 1,3,5-benzenetristetrazolate) and Cu–BTTri (BTTri–3 = 1,3,5-benzenetristriazolate). The enthalpy of adsorption and observed adsorption capacities at a given pressure are significantly lower for Cu–BTTri compared to its tetrazole counterpart, Cu–BTT. In situ X-ray and neutron diffraction, which allow visualization of the CO2 and N2 binding sites on the internal surface of Cu–BTTri, provide insights into understanding the subtle differences. As expected, slightly elongated distances between the open Cu2+ sites and surface-bound CO2 in Cu–BTTri can be explained by the fact that the triazolate ligand is a better electron donor than the tetrazolate. The more pronounced Jahn–Teller effect in Cu–BTTri leads to weaker guest binding. The results of the aforementioned structural analysis were complemented by the prediction of the binding energies at each CO2 and N2 adsorption site by density functional theory calculations. In addition, variable temperature in situ diffraction measurements shed light on the fine structural changes of the framework and CO2 occupancies at different adsorption sites as a function of temperature. Finally, simulated breakthrough curves obtained for both sodalite MOFs demonstrate the materials’ potential performance in dry postcombustion CO2 capture. The simulation, which considers both framework uptake capacity and selectivity, predicts better separation performance for Cu–BTT. The information obtained in this work highlights how ligand substitution can influence adsorption properties and hence provides further insights into the material optimization for important separations.

adsorption capacities↗

Adsorption Mechanisms of Glyphosate on Ferrihydrite: Effects of Al Substitution and Aggregation State

Ferrihydrite is one of the most reactive iron (Fe) (oxyhydr)oxides in soils, but the adsorption mechanisms of glyphosate, the most widely used herbicide, on ferrihydrite remain unknown. Here, we determined the adsorption mechanisms of glyphosate on pristine and Al-substituted ferrihydrites with aggregated and dispersed states using macroscopic adsorption experiments, zeta potential, phosphorus K-edge X-ray absorption near-edge structure spectroscopy, in situ attenuated total reflectance Fourier transform infrared spectroscopy coupled with two-dimensional correlation spectroscopy, and multivariate curve resolution analyses. Aggregation of ferrihydrite decreases the glyphosate adsorption capacity. The partial substitution of Al in ferrihydrite inhibits glyphosate adsorption on aggregated ferrihydrite due to the decrease of external specific surface area, while it promotes glyphosate adsorption on dispersed ferrihydrite, which is ascribed to the increase of surface positive charge. Glyphosate predominately forms protonated and deprotonated, depending on the sorption pH, monodentate-mononuclear complexes (MMH 1 /MMH 0 , 77-90%) on ferrihydrites, besides minor deprotonated bidentate-binuclear complexes (BBH 0 , 23-10%). Both Al incorporation and a low pH favor the formation of the BB complex. The adsorbed glyphosate preferentially forms the MM complex on ferrihydrite and preferentially bonds with the Al-OH sites on Al-substituted ferrihydrite. In conclusion, these new insights are expected to be useful in predicting the environmental fate of glyphosate in ferrihydrite-rich environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Nanoparticle-Induced Disorder at Complex Liquid–Liquid Interfaces: Effects of Curvature and Compositional Synergy on Functional Surfaces

The self-assembly of surfactant monolayers at interfaces plays a sweeping role in tasks ranging from household cleaning to the regulation of the respiratory system. The synergy between different nanoscale species at an interface can yield assemblies with exceptional properties, which enhance or modulate their function. However, understanding the mechanisms underlying coassembly, as well as the effects of intermolecular interactions at an interface, remains an emerging and challenging field of study. Herein, we study the interactions of gold nanoparticles striped with hydrophobic and hydrophilic ligands with phospholipids at a liquid–liquid interface and the resulting surface-bound complexes. We show that these nanoparticles, which are themselves minimally surface active, have a direct concentration-dependent effect on the rapid reduction of tension for assembling phospholipids at the interface, implying molecular coassembly. Through the use of sum frequency generation vibrational spectroscopy, we reveal that nanoparticles impart structural disorder to the lipid molecular layers, which is related to the increased volumes that amphiphiles can sample at the curved surface of a particle. The results strongly suggest that hydrophobic and electrostatic attractions imparted by nanoparticle functionalization drive lipid–nanoparticle complex assembly at the interface, which synergistically aids lipid adsorption even when lipids and nanoparticles approach the interface from opposite phases. The use of tensiometric and spectroscopic analyses reveals a physical picture of the system at the nanoscale, allowing for a quantitative analysis of the intermolecular behavior that can be extended to other systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Gaussian approximation potentials for accurate thermal properties of two-dimensional materials

Two-dimensional materials (2DMs) continue to attract a lot of attention, particularly for their extreme flexibility and superior thermal properties. Molecular dynamics simulations are among the most powerful methods for computing these properties, but their reliability depends on the accuracy of interatomic interactions. While first principles approaches provide the most accurate description of interatomic forces, they are computationally expensive. In contrast, classical force fields are computationally efficient, but have limited accuracy in interatomic force description. Machine learning interatomic potentials, such as Gaussian Approximation Potentials, trained on density functional theory (DFT) calculations offer a compromise by providing both accurate estimation and computational efficiency. Here, in this work, we present a systematic procedure to develop Gaussian approximation potentials for selected 2DMs, graphene, buckled silicene, and h-XN (X = B, Al, and Ga, as binary compounds) structures. We validate our approach through calculations that require various levels of accuracy in interatomic interactions. The calculated phonon dispersion curves and lattice thermal conductivity, obtained through harmonic and anharmonic force constants (including fourth order) are in excellent agreement with DFT results. HIPHIVE calculations, in which the generated GAP potentials were used to compute higher-order force constants instead of DFT, demonstrated the first-principles level accuracy of the potentials for interatomic force description. Molecular dynamics simulations based on phonon density of states calculations, which agree closely with DFT-based calculations, also show the success of the generated potentials in high-temperature simulations.

2D Materials↗

Magnetic properties of Nd-Ga-Fe{sub bal}-Nb-B alloy

Here, we have synthesized Nd-Ga-Fe{sub bal}-Nb-B alloy by strip casting method. The crystalline and magnetic properties of sample were investigated with x-ray diffractometer (XRD), vibrating sample magnetometer (VSM), and Mössbauer spectrometer. The XRD pattern was analyzed with the Rietveld refinement method, indicating a tetragonal structure and the space group of P4{sub 2}/mnm. The temperature dependence of zero-field cooled (ZFC) magnetization curve was measured under applied field at temperature ranging from 4.2 to 740 K. From the ZFC curve, Curie temperature and spin reorientation temperature are determined to be 615 K and 130 K, respectively. Also, Mössbauer spectra were measured at various temperatures ranging from 4.2 to 620 K. Each spectrum was fitted with 6-sextets for Fe site (8j{sub 1}, 8j{sub 2}, 16k{sub 1}, 16k{sub 2}, 4c, and 4e), and magnetic hyperfine field, Isomer shift, electric quadrupole shift, and area ratio values were obtained from the fit. We observed the change in slope of magnetic hyperfine field and electric quadrupole shift at 130 K while the Curie temperature was determined to be 615 K from the measurement of zero velocity counter, agreeing with the values obtained from VSM measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗