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At least 343 records · Page 19

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DOE OSTI2020

Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides

Results from extensive molecular dynamics simulations of molten LiCl, NaCl, KCl, and RbCl over a wide range of temperatures are reported. Comparison is made between the “Polarizable Ion Model” (PIM) and the non-polarizable “Rigid Ion Model” (RIM). Densities, self-diffusivities, shear viscosities, ionic conductivities, and thermal conductivities are computed and compared with experimental data. In addition, radial distribution functions are computed from ab initio molecular dynamics simulations and compared with the two sets of classical simulations as well as experimental data. Here, the two classical models perform reasonably well at capturing structural and dynamic properties of the four molten alkali chlorides, both qualitatively and often quantitatively. With the singular exception of liquid density, for which the PIM is more accurate than the RIM, there are few clear trends to suggest that one model is more accurate than the other for the four alkali halide systems studied here.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Design and Development of a Fixtureless, Pass-through Machine Tool for Extrusion Machining

The aerospace, construction/architecture, and transportation manufacturing industries rely heavily on the mass production of near-net shape metallic and composite extrusions. While the production of raw extrusions is a relatively fast process, adding functional features such as holes and slots require additional time, cost, and energy to produce. To compensate for the inherent flexibility of extrusions, conventional machining requires rigid purpose-built fixtures for operations such as trimming, drilling and thinning. This approach requires that the machine tools be as large or larger than the parts themselves. This results in the need for excess shop floor space, energy for auxiliary equipment and motion systems, and significant capital expenditure. Considerable engineering expense and time involved in the designing, building, and proving out of part-specific fixtures for holding the components in specific configurations while machining add to the overall manufacturing cost. The primary objective of the technical collaboration between Oak Ridge National Laboratory and Fairmount Technologies (FT) is to improve the XM-3, a fixtureless CNC milling machine designed by FT. The machine was developed to trim, drill, and thin extrusions without part specific fixturing to make the manufacturing process more efficient and flexible. Dynamic measurements of the existing structure were collected, and modeling efforts were made to evaluate optimal machining parameters for the current system. Areas of improvement to increase the system stiffness, manufacturability, and machining efficiency were evaluated and highlighted for the next generation design. The impact of this effort may enable agile manufacturing across the commercial and defense aerospace industries, and other industries where extrusions are utilized like in the construction, architecture, and transportation industries.

42 ENGINEERING↗

DOE OSTI2025

Design and Development of a Fixtureless, Pass-through Machine Tool for Extrusion Machining

42 ENGINEERING↗

DOE OSTI2021

Open-Loop Control of Adjustable Tuned Mass Dampers for Floating Wind Turbine Platforms: Preprint

Floating offshore wind turbines have several advantages over their land-based counterparts, including access to stronger, more consistent winds and proximity to population centers. However, increased costs from the platform have been a challenge inhibiting their widespread adoption. New damping technologies with tunable target frequencies and damping ratios promise a greater degree of control over platform motions, allowing hulls to be designed smaller and reducing the overall cost of the turbines. In this work, a control strategy is proposed for these adjustable tuned mass dampers (TMDs). A frequency-domain model of the system is developed, from which response amplitude operators (RAOs) for the platform's rigid-body modes can be obtained for different natural frequencies and damping ratios of the dampers. Using these RAOs, and JONSWAP spectrums of operational and extreme sea states, the performance of the various damper settings are compared by evaluating the standard deviation of a rigid-body motion of interest (platform pitch or heave). By finding the optimal damper setting for a range of representative design load cases (DLCs), a lookup function is made to return the damper target frequency given the peak period of the sea state. To determine the current sea state, we propose a simple estimator that uses wave measurements (e.g., from a measurement buoy) to determine the peak period and significant wave height. The significant wave height is determined using the statistics of the past 100 seconds of wave elevation information and the peak period is computed using a frequency locked loop. Initial results show that we can use these estimated values to control the TMD natural frequency with an open loop controller. The controlled system is tested in a range of environmental conditions determined by the International Electrotechnical Commission design load cases (DLCs), which include normal and extreme wind and wave models. In these tests, we compare the performance of 4 cases: (1) no TMD, (2) a constant TMD based on the worst case DLC, (3) a controlled TMD based on known wind and wave environments, and (4) a real-time controlled TMD using estimated wind and wave environments. The effect of hull-based TMD control is also compared to changes in traditional wind turbine control via blade pitch.

control↗

DOE OSTI2017

Fine-tuning the release of molecular guests from mesoporous silicas by controlling the orientation and mobility of surface phenyl substituents

Phenyl-functionalized mesoporous silica materials were used to explore the effect of non-covalent interactions on the release of Ibuprofen into simulated body fluid. Variations in orientation and conformational mobility of the surface phenyl groups were introduced by selecting different structural precursors: a rigid upright orientation was obtained using phenyl groups directly bound to surface Si atoms (Ph-MSN), mobile groups were produced by using ethylene linkers to connect phenyl groups to the surface (PhEt-MSN), and groups co-planar to the surface were obtained by synthesizing a phenylene-bridged periodic mesoporous organosilica (Ph-PMO). The Ibuprofen release profiles from these materials and non-functionalized mesoporous silica nanoparticles (MSN) were analyzed using an adsorption-diffusion model. The model provided kinetic and thermodynamic parameters that evidenced fundamental differences in drug-surface interactions between the materials. All phenyl-bearing materials show lower Ibuprofen initial release rates than bare MSN. The conformationally locked Ph-MSN and Ph-PMO have stronger interactions with the drug (negative ΔG of adsorption) than the flexible PhEt-MSN and bare MSN (positive ΔG of adsorption). These differences in strength of adsorption are consistent with differences between interaction geometries obtained from DFT calculations. B3LYP-D3-optimized models show that π-π interactions contribute more to drug adsorption than H-bonding with silanol groups. Here, the results suggest that the type and geometry of interactions control the kinetics and extent of drug release, and should therefore serve as a guide to design new drug delivery systems with precise release behaviors customized to any desired target.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2006

Non-linear controls influence functions in an aircraft dynamics simulator

In the development and testing of novel structural and controls concepts, such as morphing aircraft wings, appropriate models are needed for proper system characterization. In most instances, available system models do not provide the required additional degrees of freedom for morphing structures but may be modified to some extent to achieve a compatible system. The objective of this study is to apply wind tunnel data collected for an Unmanned Air Vehicle (UAV), that implements trailing edge morphing, to create a non-linear dynamics simulator, using well defined rigid body equations of motion, where the aircraft stability derivatives change with control deflection. An analysis of this wind tunnel data, using data extraction algorithms, was performed to determine the reference aerodynamic force and moment coefficients for the aircraft. Further, non-linear influence functions were obtained for each of the aircraft s control surfaces, including the sixteen trailing edge flap segments. These non-linear controls influence functions are applied to the aircraft dynamics to produce deflection-dependent aircraft stability derivatives in a non-linear dynamics simulator. Time domain analysis of the aircraft motion, trajectory, and state histories can be performed using these nonlinear dynamics and may be visualized using a 3-dimensional aircraft model. Linear system models can be extracted to facilitate frequency domain analysis of the system and for control law development. The results of this study are useful in similar projects where trailing edge morphing is employed and will be instrumental in the University of Maryland s continuing study of active wing load control.

Guerreiro, Nelson M.↗

DOE OSTI2022

Comparing measurement of limiting current in block copolymer electrolytes as a function of salt concentration with theoretical predictions

Optimizing electrolyte performance is crucial for the widespread adoption of electrochemical energy storage. We demonstrate that limiting current provides a robust criterion for determining the optimum electrolyte. Experiments were conducted on rigid block copolymer electrolytes comprising mixtures of polystyrene-block-poly(ethylene oxide) copolymer (SEO) and lithium bis(trifluoromethanesulfonyl) imide salt (LiTFSI) over a salt concentration range from r av = 0.04 to r av = 0.20 (r av is the molar ratio of lithium ions to ethylene oxide). Here we show that the maximum limiting current density is 4.3 mA cm –2 at r av = 0.12. The dependence of limiting current on salt concentration is in good agreement with predictions from Newman's concentrated solution theory with no adjustable parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Hamiltonians and order parameters for crystals of orientable molecules

Many modern functional materials exhibit microscopic degrees of freedom that are difficult to describe mathematically or do not conform to conventional models in solid state physics. In this paper, we consider crystals containing orientable molecular species, which encompass the class of promising photovoltaic materials CH 3 NH 3 PbX 3 . Abstracting these materials as crystals of orientable rigid rotors, we develop an effective Hamiltonian that expresses the crystal potential energy in terms of collective orientations of interacting rigid rotors. The approach is motivated by the cluster expansion framework from alloy theory and is appropriate for describing both chiral and achiral molecules. This framework utilizes a quaternion parametrization of molecular orientation and makes full use of the symmetry both of the rotors and of the crystal in order to constrain the functional form of the final Hamiltonian expression. The resulting Hamiltonian is compact, systematically improvable, and is suitable for Monte Carlo or molecular dynamics simulation. We apply this formalism to CH 3 NH 3 PbI 3 and report symmetry-adapted basis functions that can be used to construct order parameters or Hamiltonians that describe orientational correlation of methylammonium ions in hybrid organic-inorganic halide perovskite materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1984

NASA research on viscous drag reduction II

An assessment is made of determinations from NASA research on viscous drag reduction for aircraft, which extends to both laminar flow control and turbulent drag reduction methods. Attention is given to achievements in natural and suction-induced laminar flow control, hybrid systems incorporating both principles, turbulent drag reduction by means of low momentum fluid injection from discrete tangential slots, large eddy breakup devices, and an 'ion wind' system that functions on an inversion of the corona wind phenomenon. Surface-based drag reduction effects under study involve 'riblets', or small longitudinal surface striations, convex curvatures, and rigid, wavy walls.

Bushnell, D. M.↗

NASA NTRS1985

Origin of the difference of the coverage-dependent vibrational shift for S on Ni(100) and O on Ni(100)

The p(2 x 2) and c(2 x 2) coverages of S on Ni(100) are studied with a cluster model. Consistent with a recent lattice-dynamics study, the chemical contribution (rigid Ni lattice) to the coverage-dependent shift of the S vibrational energy is of opposite sign to that for O. Analysis of the cluster wave functions suggests that S becomes less negatively charged with coverage, while O becomes more ionic; however, this effect is small.

Bauschlicher, C. W., Jr.↗

NASA NTRS1999

Effects of walking velocity on vertical head and body movements during locomotion

Trunk and head movements were characterized over a wide range of walking speeds to determine the relationship between stride length, stepping frequency, vertical head translation, pitch rotation of the head, and pitch trunk rotation as a function of gait velocity. Subjects (26-44 years old) walked on a linear treadmill at velocities of 0.6-2.2 m/s. The head and trunk were modeled as rigid bodies, and rotation and translation were determined using a video-based motion analysis system. At walking speeds up to 1.2 m/s there was little head pitch movement in space, and the head pitch relative to the trunk was compensatory for trunk pitch. As walking velocity increased, trunk pitch remained approximately invariant, but a significant head translation developed. This head translation induced compensatory head pitch in space, which tended to point the head at a fixed point in front of the subject that remained approximately invariant with regard to walking speed. The predominant frequency of head translation and rotation was restricted to a narrow range from 1.4 Hz at 0.6 m/s to 2.5 Hz at 2.2 m/s. Within the range of 0.8-1.8 m/s, subjects tended to increase their stride length rather than step frequency to walk faster, maintaining the predominant frequency of head movement at close to 2.0 Hz. At walking speeds above 1.2 m/s, head pitch in space was highly coherent with, and compensatory for, vertical head translation. In the range 1.2-1.8 m/s, the power spectrum of vertical head translation was the most highly tuned, and the relationship between walking speed and head and trunk movements was the most linear. We define this as an optimal range of walking velocity with regard to head-trunk coordination. The coordination of head and trunk movement was less coherent at walking velocities below 1.2 m/s and above 1.8 m/s. These results suggest that two mechanisms are utilized to maintain a stable head fixation distance over the optimal range of walking velocities. The relative contribution of each mechanism to head orientation depends on the frequency of head movement and consequently on walking velocity. From consideration of the frequency characteristics of the compensatory head pitch, we infer that compensatory head pitch movements may be produced predominantly by the angular vestibulocollic reflex (aVCR) at low walking speeds and by the linear vestibulocollic reflex (1VCR) at the higher speeds.

NASA Discipline Neuroscience↗

NASA NTRSDate not supplied

Blade Displacement Measurements of a Rotor in Forward Flight in the Langley 14- by 22-Ft Wind Tunnel

Stereo photogrammetry was used to measure the elastic bending and twist of a three-bladed rotor in forward flight in the NASA Langley 14-by 22-Ft Subsonic Wind Tunnel. The rotor was imaged from below by two cameras mounted at windows of a large turntable in the floor of the test section. At each test condition, the turntable and cameras were rotated and the cameras were triggered to allow measurements over a range of blade azimuth angles. Retro-reflective targets were applied along the leading and trailing edges of the lower surface of each blade. Image blur due to blade motion was minimized by illuminating the targets with high-intensity LED flash lamps mounted next to each camera. The cameras were re-calibrated at each angular position of the turntable using the positions in each image of retro-reflective targets on the ceiling of the test section whose spatial coordinates had been very accurately measured. The blade displacement measurements yielded elastic bending and twist along each blade as functions of blade azimuth, thrust coefficient, and advance ratio, all at a constant rotor angle-of-attack. In addition, the measurements produced estimates of the rigid-body blade pitch, flap, and lag angles.

rotor blade displacement↗

DOE OSTI2020

Equilibrium carbon isotope fractionation factors of hydrocarbons: Semi-empirical force-field method

Here, we have calculated the reduced partition function ratios for carbon isotopes (β-factor) of 67 hydrocarbons (alkanes, alkenes, alkynes, cycloalkanes, and aromatics), including their 267 single-substituted isotopomers. The calculations were performed using the harmonic oscillator – rigid rotator model and the Urey / Bigeleisen-Mayer approach. Normal frequencies of molecular vibrations of the isotopologues were calculated from the molecular structures data and valence field force constants stored in the Light-handled Elucidation of Vibrations (LEV) database elaborated by Dr. Gribov and his colleagues in Russia. The LEV database is constructed from experimental spectroscopic and structural data by solving inverse problems of molecular vibrations. The LEV is internally consistent and the most comprehensive database available to date. The β-factor were calculated in the temperature range of 200–800 K with a 10 K step. Our calculations predict that the β-factors increase with an increasing number of C atoms within the same groups of hydrocarbons (e.g., alkanes). Our calculations also show a general descending order of 13 C enrichments among the different groups of hydrocarbons: cycloalkanes, aromatics, alkenes (double bonds) and isoalkanes, alkanes, alkynes (triple bonds). Position-specific, intramolecular isotope effects within hydrocarbons are determined by the β-factors of C in the different functional groups in the order: quaternary (C), tertiary (methine, CH), secondary (methylene, CH 2 ), primary (methyl, CH 3 ) and double bond (C=C), saturated bond (C - C), triple bond (HC≡). Our calculations on bulk and position-specific carbon isotope β-factors of the hydrocarbons, which are generally consistent with very limited ab initio calculations in the literature, are internally consistent and the most comprehensive to date for future applications to position-specific isotope geochemistry of hydrocarbons.

58 GEOSCIENCES↗

NASA NTRS2009

Improved Model of a Mercury Ring Damper

A short document discusses the general problem of mathematical modeling of the three-dimensional rotational dynamics of rigid bodies and of the use of Euler parameters to eliminate the singularities occasioned by the use of Euler angles in such modeling. The document goes on to characterize a Hamiltonian model, developed by the authors, that utilizes the Euler parameters and, hence, is suitable for use in computational simulations that involve arbitrary rotational motion. In this formulation unlike in prior Euler-parameter-based formulations, there are no algebraic constraints. This formulation includes a general potential energy function, incorporates a minimum set of momentum variables, and takes an explicit state-space form convenient for numerical implementation. Practical application of this formulation has been demonstrated by the development of a new and simplified model of the rotational motion of a rigid rotor to which is attached a partially filled mercury ring damper. Models like this one are used in guidance and control of spin-stabilized spacecraft and gyroscope-stabilized seekers in guided missiles.

Fahrenthold, Eric P.↗

DOE OSTI2022

Unveiling the origins of work-hardening enhancement and mechanical instability in laser shock peened titanium

Laser shock-peening (LSP) produces complex gradients in microstructures and residual stresses, which enables fabrication of metallic engineering components with superior mechanical properties. In this work, we use non-destructive and spatially resolved high-energy X-ray diffraction (HE-XRD) to investigate the influences of LSP on microstructure, surface topography, and residual stress for high purity titanium plates. LSP is found to produce large compressive in-plane residual stresses near the peened surface which monotonically decay to zero about 2.5 mm below the surface. These properties were also tracked during in-situ tensile loading, allowing stress partitioning and work-hardening rates to be measured as a function of depth. The surface region is found to have the highest work-hardening rate and remain mechanically stable up to sample failure. In addition, a crystal rigid rotation along a transversal axis of about 27 & nbsp; was observed at large applied strain near the surface region, which is attributed to the formation of denser dispersed shear bands. Furthermore, a sudden drop in tensile stress was observed at a depth of similar to 160 mu m from the LSP surface, indicating the formation of a localized mechanical instability zone (LMIZ). The origin of this LMIZ could be attributed to the increase in shear stress induced by a load transfer from LSP surface due to the formation of denser dispersed shear bands. These observations indicate a localized transition in deformation behavior has occurred from dispersed shear banding to LMIZ and homogeneous deformation.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Quantum Vibronic Effects on the Electronic Properties of Molecular Crystals

We present a study of molecular crystals, focused on the effect of nuclear quantum motion and anharmonicity on their electronic properties. We consider a system composed of relatively rigid molecules, a diamondoid crystal, and one composed of floppier molecules, NAI-DMAC, a thermally activated delayed fluorescence compound. We compute fundamental electronic gaps at the density functional theory (DFT) level of theory, with the Perdew–Burke–Erzenhof (PBE) and strongly constrained and approximately normed (SCAN) functionals, by coupling first-principles molecular dynamics with a nuclear quantum thermostat. We find a sizable zero-point renormalization (ZPR) of the band gaps, which is much larger in the case of diamondoids (0.6 eV) than for NAI-DMAC (0.22 eV). We show that the frozen phonon (FP) approximation, which neglects intermolecular anharmonic effects, leads to a large error (~50%) in the calculation of the band gap ZPR. Instead, when using a stochastic method, we obtain results in good agreement with those of our quantum simulations for the diamondoid crystal. However, the agreement is worse for NAI-DMAC where intramolecular anharmonicities contribute to the ZPR. Our results highlight the importance of accurately including nuclear and anharmonic quantum effects to predict the electronic properties of molecular crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Protein crowding and lipid complexity influence the nanoscale dynamic organization of ion channels in cell membranes

Cell membranes are crowded and complex environments. To investigate the effect of protein-lipid interactions on dynamic organization in mammalian cell membranes, we have performed coarse-grained molecular dynamics simulations containing >100 copies of an inwardly rectifying potassium (Kir) channel which forms specific interactions with the regulatory lipid phosphatidylinositol 4,5-bisphosphate (PIP 2 ). The tendency of protein molecules to cluster has the effect of organizing the membrane into dynamic compartments. At the same time, the diversity of lipids present has a marked effect on the clustering behavior of ion channels. Sub-diffusion of proteins and lipids is observed. Protein crowding alters the sub-diffusive behavior of proteins and lipids such as PIP 2 which interact tightly with Kir channels. Protein crowding also affects bilayer properties, such as membrane undulations and bending rigidity, in a PIP 2 -dependent manner. As a result, this interplay between the diffusion and the dynamic organization of Kir channels may have important implications for channel function.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2018

Interplay of Structure, Elasticity, and Dynamics in Actin-Based Nematic Materials

Achieving control and tunability of lyotropic materials has been a long-standing goal of liquid crystal research. Here we show that the elasticity of a liquid crystal system consisting of a dense suspension of semiflexible biopolymers can be manipulated over a relatively wide range of elastic moduli. Specifically, thin films of actin filaments are assembled at an oil-water interface. At sufficiently high concentrations, one observes the formation of a nematic phase riddled with +/- 1/2 topological defects, characteristic of a two-dimensional nematic system. As the average filament length increases, the defect morphology transitions from a U shape into a V shape, indicating the relative increase of the material's bend over splay modulus. Furthermore, through the sparse addition of rigid microtubule filaments, one can gain additional control over the liquid crystal's elasticity. We show how the material's bend constant can be raised linearly as a function of microtubule filament density, and present a simple means to extract absolute values of the elastic moduli from purely optical observations. Finally, we demonstrate that it is possible to predict not only the static structure of the material, including its topological defects, but also the evolution of the system into dynamically arrested states. Despite the nonequilibrium nature of the system, our continuum model, which couples structure and hydrodynamics, is able to capture the annihilation and movement of defects over long time scales. Thus, we have experimentally realized a lyotropic liquid crystal system that can be truly engineered, with tunable mechanical properties, and a theoretical framework to capture its structure, mechanics, and dynamics.

36 MATERIALS SCIENCE↗