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At least 235 records · Page 13

Gears Based on Carbon Nanotubes

Gears based on carbon nanotubes (see figure) have been proposed as components of an emerging generation of molecular- scale machines and sensors. In comparison with previously proposed nanogears based on diamondoid and fullerene molecules, the nanotube-based gears would have simpler structures and are more likely to be realizable by practical fabrication processes. The impetus for the practical development of carbon-nanotube- based gears arises, in part, from rapid recent progress in the fabrication of carbon nanotubes with prescribed diameters, lengths, chiralities, and numbers of concentric shells. The shafts of the proposed gears would be made from multiwalled carbon nanotubes. The gear teeth would be rigid molecules (typically, benzyne molecules), bonded to the nanotube shafts at atomically precise positions. For fabrication, it may be possible to position the molecular teeth by use of scanning tunneling microscopy (STM) or other related techniques. The capability to position individual organic molecules at room temperature by use of an STM tip has already been demonstrated. Routes to the chemical synthesis of carbon-nanotube-based gears are also under investigation. Chemical and physical aspects of the synthesis of molecular scale gears based on carbon nanotubes and related molecules, and dynamical properties of nanotube- based gears, have been investigated by computational simulations using established methods of quantum chemistry and molecular dynamics. Several particularly interesting and useful conclusions have been drawn from the dynamical simulations performed thus far: The forces acting on the gears would be more sensitive to local molecular motions than to gross mechanical motions of the overall gears. Although no breakage of teeth or of chemical bonds is expected at temperatures up to at least 3,000 K, the gears would not work well at temperatures above a critical range from about 600 to about 1,000 K. Gear temperature could probably be controlled by use of coolant gases. For a given application, the gears would work well at temperatures below the critical range, provided that the rotational energy was less than the energy required to tilt the teeth through an angle of 20 . The predominant mechanism of gear failure would be slippage caused by tilting of teeth. Gears would resume functioning if the slipping gears were decelerated sufficiently.

Jaffe, Richard↗

Phonon-mediated lipid raft formation in biological membranes

Short-wavelength collective molecular motions, also known as phonons, have recently attracted much interest in revealing dynamic properties of biological membranes through the use of neutron and x-ray scattering, infrared and Raman spectroscopies, and molecular dynamics simulations. Experimentally detecting unique vibrational patterns such as, shear phonon excitations, viscoelastic crossovers, transverse acoustic phonon gaps, and continuous and truncated optical phonon modes in cellular membranes, to name a few, has proven non-trivial. Here, we review recent advances in liquid thermodynamics that have resulted in the development of the phonon theory of 1 liquids. The theory has important predictions regarding the shear vibrational spectra of fluids, namely the emergence of viscoelastic crossovers and transverse acoustic phonon gaps. Furthermore, we show that these vibrational patterns are common in soft (non-crystalline) materials, including, but not limited to liquids, colloids, liquid crystals (mesogens), block copolymers, and biological membranes. The existence of viscoelastic crossovers and acoustic phonon gaps define the self-diffusion properties of cellular membranes and provide a molecular picture of the transient nature of lipid rafts.1 Importantly, the timescales (picoseconds) for the formation and dissolution of transient lipid rafts match the lifetime of the formation and breakdown of interfacial water hydrogen bonds. Apart from acoustic propagating phonon modes, biological membranes can also support more energetic non-propagating optical phonon excitations, also known as standing waves or breathing modes. Importantly, optical phonons can be truncated due to the existence of finite size nanodomains made up of strongly correlated lipid-cholesterol molecular pairs. These strongly coupled molecular pairs can serve as nucleation centers for the formation of stable rafts at larger length scales, due to correlations of spontaneous fluctuations (Onsager’s regression hypothesis). Finally and importantly, molecular level viscoelastic crossovers, acoustic phonon gaps, and continuous and truncated optical phonon modes may offer insights as to how lipid-lipid and lipid-protein interactions enable biological function.

59 BASIC BIOLOGICAL SCIENCES↗

STRUCTURE AND PROPERTIES STUDY ON ENERGY MATERIALS: THERMOELECTRIC MATERIAL TETRAHEDRITE AND LITHIUM ION CONDUCTOR LiPON

Development of efficient energy materials is critical in order to ease the energy demand and reduce our dependence of fossil fuel. Thermoelectric materials are promising due to their capability of generating electrical power by recovering waste heat. The performance of thermoelectric materials is quantified by a dimensionless figure of merit zT, which depends on their properties such as electrical conductivity, Seebeck coefficient and thermal conductivity. Tetrahedrites, a copper antimony sulfosalt mineral, typified by Cu12-xMxSb4S13, where M is a transition metal element such as Ni, Zn, Fe or Mn, have great potential for thermoelectric application due to their relatively high zT (close to 1 at 700 K), earth-abundance, environmental friendliness, favorable electrical properties, and most importantly intrinsic low lattice thermal conductivity (less than 1 W m-1 K-1) in wide temperature. In addition to energy recovery, reliable energy storage devices are also emerging to relieve the energy demand and improve the efficiency of consuming energy resources. Lithium-ion batteries are known to be reliable and successful electrochemical energy storage devices and appliable in various aspects, including laptops, smartphones and electrical vehicles. Lithium phosphorous oxynitride (LiPON) are widely used as thin-film solid-state electrolytes in Li-ion battery, which is the only demonstrated solid-state electrolyte that is quite stable in direct contact with Li metal at potentials from 0-5 V. However, the structure of LiPON, the effects of N doping, and the origin of its good electrochemical stability remains inconclusive.In this thesis, reliable modeling techniques accompanied with experimental tools, are applied to study the thermoelectric material tetrahedrite and the ionic conductor LiPON, in order to study their structural and dynamical properties. Accurate and efficient density-functional theory (DFT) and density-functional tight-binding (DFTB) methods, combined with molecular dynamics (MD) simulations are utilized in order to investigate the structures and properties of these energy materials. The incoherent and coherent atomic dynamics study of tetrahedrite Cu10.5NiZn0.5Sb4S13 provides the origin of softening upon cooling by investigate the motion of Cu12e at different temperatures. The dynamic structure factors in the longitudinal and transverse direction will also be discussed. The Cu movement of Cu-rich tetrahedrite Cu14Sb4S13 is revealed by Cu self-diffusivity, nuclear density map and "nudged elastic band" (NEB). Moreover, we investigate the effect of simulation cell size and basis sets on the DFT-based MD simulation results using tetrahedrite Cu10Zn2Sb4S13 thermoelectric as a model material, showing the advantage of larger cell by accessing smaller Q range. In addition, the low-temperature structural properties of Cu12Sb4S13 is measured by neutron diffraction, which indicates that no cubic to tetragonal transition occurs at metal-semiconductor transition (MST) temperature. Thermoelectric properties such as Seebeck coefficient, electrical resistivity and electrical thermal conductivity will also be investigated. DFTB method is implemented to study the structure and transport properties of Li3PO4 and LiPON, while the exploration of N doping effect is included. Lastly, the LiPON/Li interphase will be revealed in order to study the origin of electrochemical stability

25 ENERGY STORAGE↗

STRUCTURE AND PROPERTIES STUDY ON ENERGY MATERIALS: THERMOELECTRIC MATERIAL TETRAHEDRITE AND LITHIUM ION CONDUCTOR

Development of efficient energy materials is critical in order to ease the energy demand and reduce our dependence of fossil fuel. Thermoelectric materials are promising due to their capability of generating electrical power by recovering waste heat. The performance of thermoelectric materials is quantified by a dimensionless figure of merit zT, which depends on their properties such as electrical conductivity, Seebeck coefficient and thermal conductivity. Tetrahedrites, a copper antimony sulfosalt mineral, typified by Cu 12-x MxSb 4 S 13 , where M is a transition metal element such as Ni, Zn, Fe or Mn, have great potential for thermoelectric application due to their relatively high zT (close to 1 at 700 K), earth-abundance, environmental friendliness, favorable electrical properties, and most importantly intrinsic low lattice thermal conductivity (less than 1 W m -1 K -1 ) in wide temperature. In addition to energy recovery, reliable energy storage devices are also emerging to relieve the energy demand and improve the efficiency of consuming energy resources. Lithium-ion batteries are known to be reliable and successful electrochemical energy storage devices and appliable in various aspects, including laptops, smartphones and electrical vehicles. Lithium phosphorous oxynitride (LiPON) are widely used as thin-film solid-state electrolytes in Li-ion battery, which is the only demonstrated solid-state electrolyte that is quite stable in direct contact with Li metal at potentials from 0-5 V. However, the structure of LiPON, the effects of N doping, and the origin of its good electrochemical stability remains inconclusive. In this thesis, reliable modeling techniques accompanied with experimental tools, are applied to study the thermoelectric material tetrahedrite and the ionic conductor LiPON, in order to study their structural and dynamical properties. Accurate and efficient density-functional theory (DFT) and density-functional tight-binding (DFTB) methods, combined with molecular dynamics (MD) simulations are utilized in order to investigate the structures and properties of these energy materials. The incoherent and coherent atomic dynamics study of tetrahedrite Cu 10.5 NiZn 0.5 Sb 4 S 13 provides the origin of softening upon cooling by investigate the motion of Cu12e at different temperatures. The dynamic structure factors in the longitudinal and transverse direction will also be discussed. The Cu movement of Cu-rich tetrahedrite Cu 14 Sb 4 S 13 is revealed by Cu self-diffusivity, nuclear density map and “nudged elastic band” (NEB). Moreover, we investigate the effect of simulation cell size and basis sets on the DFT-based MD simulation results using tetrahedrite Cu1 0 Zn 2 Sb 4 S 13 thermoelectric as a model material, showing the advantage of larger cell by accessing smaller Q range. In addition, the low-temperature structural properties of Cu 12 Sb 4 S 13 is measured by neutron diffraction, which indicates that no cubic to tetragonal transition occurs at metal-semiconductor transition (MST) temperature. Thermoelectric properties such as Seebeck coefficient, electrical resistivity and electrical thermal conductivity will also be investigated. DFTB method is implemented to study the structure and transport properties of Li 3 PO 4 and LiPON, while the exploration of N doping effect is included. Lastly, the LiPON/Li interphase will be revealed in order to study the origin of electrochemical stability.

Li, Junchao↗

Performance of a dynamic single bubbler in single and two-phase immiscible liquids

Ensuring nonproliferation and safeguards of special nuclear materials (SNM) is a critical aspect of advancing the nuclear fuel cycle. Traditional bubbler systems used to estimate liquid levels and densities in nuclear recycling processes have limitations, particularly in harsh environments where dip-tube corrosion and buildup necessitate frequent maintenance and recalibration. This study explores the Dynamic Single Bubbler (DSB) method, which utilizes a single dip-tube attached to a linear actuator to estimate liquid properties dynamically. This approach is extended to estimate liquid-liquid interfaces in immiscible liquids and employs a linear regression method to reduce uncertainties and improve accuracy. The DSB method achieved density estimate uncertainties of less than 0.5% and surface level estimate uncertainties typically under 0.5%, across various fluids including water, acetone, methanol, mineral oil, glycerol, and aqueous salt solutions. Results indicate that the DSB method provides accurate and robust estimates of liquid density and surface levels with minimal maintenance and without the need for calibration. Additionally, the method's applicability to immiscible liquids and various dip-tube geometries was demonstrated, showing promise for widespread use in nuclear and other industrial applications.

98 - NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL↗

Dynamic characterization and performance evaluation of a 10-kW power take-off with mechanical motion rectifier for wave energy conversion

The power take-off (PTO) is a key component for wave energy converters. In this paper, a compact PTO with mechanical motion rectification rated at 10 kW is designed and prototyped, and characterized. A piecewise nonlinear dynamic model is established to describe its unique dynamic property. A linear hydraulic actuator is adopted in lab testing to drive the prototype and the unknown parameters of the dynamic model are identified. Further verification shows that the model can predict the dynamic performance of the PTO well. The test results show that the mechanical motion rectifier-based PTO can achieve overall energy transfer efficiency as high as 65% in regular waves even when the generator is working below the rated electric load and speed. In the irregular wave test, the PTO achieved the overall energy transfer efficiency of 54%, and the peak-to-average ratio acquired during the test is 12.5.

16 TIDAL AND WAVE POWER↗

Cavitation Effects on the Structural Dynamics of Turbomachinery Components

The structural integrity of inducer and impeller blades in rocket engine turbomachinery must be evaluated in the face of complex excitation mechanisms including fluctuating pressures due to cavitation. Cavitation occurs when the local fluid pressure drops below the vapor pressure, causing the formation of vapor-filled bubbles. Cavitation can exist to various extents within the typical operating range of rocket engine turbopumps. Despite recent progress towards reducing uncertainties in structural dynamic models of turbomachinery components, the extent to which pump cavitation affects the structural dynamic properties (i.e., natural frequencies, damping, and mode shapes) of inducer and impeller blades remains largely unknown. To study the structural dynamic effects of cavitating flows, experiments are conducted in a high-speed water tunnel. The test articles mimic a single inducer blade that is unwrapped from the hub, thus resembling a low aspect ratio cantilevered plate. To induce cavitation, the plates are oriented at a non-zero angle of attack and have rough strips near their leading edges. To control the extent of cavitation, the static pressure of the water tunnel is controlled between roughly 0.5 and 1.5 atm. A high-speed camera is used to quantify the coverage of the cavitations heet. The sheet coverage is then correlated to changes in fluid-added mass and hydroelstic damping. In addition, a corresponding two-way coupled CFD/FE model is under development for test/analysis correlation.

Ben Davis↗

Cavitation Effects on the Structural Dynamics of Turbomachinery Components

The structural integrity of inducer and impeller blades in rocket engine turbomachinery must be evaluated in the face of complex excitation mechanisms including fluctuating pressures due to cavitation. Cavitation occurs when the local fluid pressure drops below the vapor pressure, causing the formation of vapor-filled bubbles. Cavitation can exist to various extents within the typical operating range of rocket engine turbopumps. Despite recent progress towards reducing uncertainties in structural dynamic models of turbomachinery components, the extent to which pump cavitation affects the structural dynamic properties (i.e., natural frequencies, damping, and mode shapes) of inducer and impeller blades remains largely unknown. To study the structural dynamic effects of cavitating flows, experiments are conducted in a high-speed water tunnel. The test article is a low aspect ratio cantilevered plate, thus mimicing a single inducer blade that is unwrapped from its hub. The test article is oriented at zero angle of attack and has a triangular trip at its leading edge to induce cavitation. To change the extent of cavitation, the static pressure of the water tunnel is controlled. A high-speed camera is used to quantify the coverage of the cavitation sheet.

Fluid-Structure Interaction↗

Cavitation Effects on the Structural Dynamics of Turbomachinery Components

The structural integrity of inducer and impeller blades in rocket engine turbo machinery must be evaluated in the face of complex excitation mechanisms including fluctuating pressures due to cavitation. Cavitation occurs when the local fluid pressure drops below the vapor pressure, causing the formation of vapor-filled bubbles. Cavitation can exist to various extents within the typical operating range of rocket engine turbo pumps. Despite recent progress towards reducing uncertainties in structural dynamic models of turbo machinery components, the extent to which pump cavitation affects the structural dynamic properties (i.e., natural frequencies, damping, and mode shapes) of inducer and impeller blades remains largely unknown. To study the structural dynamic effects of cavitating flows, experiments are conducted in a high-speed water tunnel. The test article is a low aspect ratio cantilevered plate, thus mimicing a single inducer blade that is unwrapped from its hub. The test article is oriented at zero angle of attack and has a triangular trip at its leading edge to induce cavitation. To change the extent of cavitation, the static pressure of the water tunnel is controlled. A high-speed camera is used to quantify the coverage of the cavitation sheet.

Structural Dynamics↗

De Novo Design of Proteins That Bind Naphthalenediimides, Powerful Photooxidants with Tunable Photophysical Properties

De novo protein design provides a framework to test our understanding of protein function and build proteins with cofactors and functions not found in nature. Here, we report the design of proteins designed to bind powerful photooxidants and the evaluation of the use of these proteins to generate diffusible small-molecule reactive species. Because excited-state dynamics are influenced by the dynamics and hydration of a photooxidant’s environment, it was important to not only design a binding site but also to evaluate its dynamic properties. Thus, we used computational design in conjunction with molecular dynamics (MD) simulations to design a protein, designated NBP (NDI Binding Protein), that held a naphthalenediimide (NDI), a powerful photooxidant, in a programmable molecular environment. Solution NMR confirmed the structure of the complex. We evaluated two NDI cofactors in this de novo protein using ultrafast pump–probe spectroscopy to evaluate light-triggered intra- and intermolecular electron transfer function. Moreover, we demonstrated the utility of this platform to activate multiple molecular probes for protein labeling.

carbonyls↗

Dynamic deuterium retention properties of tungsten measured using laser-induced breakdown spectroscopy

Dynamic deuterium (D) retention properties of tungsten (W) are investigated under steady-state D plasma exposure in the PISCES-A linear plasma device. In contrast to static retention, dynamic retention is quickly released from the material at the termination of the incident plasma flux, and thus in-operando laser-induced breakdown spectroscopy (LIBS) measurements have been conducted during steady-state D plasma exposure. A procedure is, first, established to extract the dynamic retention component from the in-operando LIBS D I 656.1 nm line intensity, which can contain contributions from dynamic and static retention as well as background D/D 2 gas, excited by both steady-state and laser-induced plasmas. Using the developed procedure, the dynamic D retention in W is systematically examined while scanning the following plasma exposure parameters: incident ion energy, E i , sample temperature, T s , incident ion flux, Γ i . No clear E i dependence is seen in the range of E i ~ 45–175 eV, as expected from a small variation in the average implantation depth (~3-6 nm) of D in W. The dynamic retention is found to monotonously decrease with increasing T s from 348 to 573 K, while the total static retention is reported to peak at T s ~ 500–600 K. It is revealed that the dynamic retention linearly increases with increasing Γ i , and then saturates at Γ i ≥ 0.75 × 10 21 m –2 s –1 . Possible physical mechanisms for the observed dependence of the dynamic retention on T s and Γ i are discussed. Furthermore, sequential pure He, followed by pure D, plasma exposures show that the dynamic D retention is not strongly affected by He bubbles in the near-surface region.

super-saturated surface layer↗

Uncovering fast solid-acid proton conductors based on dynamics of polyanion groups and proton bonding strength

Achieving high proton conductivity in inorganic solids is key for advancing many electrochemical technologies, including low-energy nano-electronics and energy-efficient fuel cells and electrolyzers. A quantitative understanding of the physical traits of a material that regulate proton diffusion is necessary for accelerating the discovery of fast proton conductors. In this work, we have mapped the structural, chemical and dynamic properties of solid acids to the elementary steps of the Grotthuss mechanism of proton diffusion. Our approach combines ab initio molecular dynamics simulations, analysis of phonon spectra and atomic structure calculations. We have identified the donor–hydrogen bond lengths and the acidity of polyanion groups as key descriptors of local proton transfer and the vibrational frequencies of the cation framework as the key descriptor of lattice flexibility. The latter facilitates rotations of polyanion groups and long-range proton migration in solid acid proton conductors. The calculated lattice flexibility also correlates with the experimentally reported superprotonic transition temperatures. Using these descriptors, we have screened the Materials Project database and identified potential solid acid proton conductors with monovalent, divalent and trivalent cations, including Ag + , Sr 2+ , Ba 2+ and Er 3+ cations, which go beyond the traditionally considered monovalent alkali cations (Cs + , Rb + , K + , and NH 4 + ) in solid acids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

RXJ0440.9+4431: a Persistent Be-x-ray Binary in Outburst

The persistent Be/X-ray binary RXJ0440.9+4431 flared in 2010 and 2011 and has been followed by various X-ray facilities (Swift, RXTE, XMM-Newton, and INTEGRAL).We studied the source timing and spectral properties as a function of its X-ray luminosity to investigate the transition from normal to flaring activity and the dynamical properties of the system. We have determined the orbital period from the long-term Swift/BAT light curve, but our determinations of the spin-period are not precise enough to constrain any orbital solution. The source spectrum can always be described by a bulk-motion Comptonization model of black body seed photons attenuated by a moderate photoelectric absorption. At the highest luminosity, we measured a curvature of the spectrum, which we attribute to a significant contribution of the radiation pressure in the accretion process. This allows us to estimate that the transition from a bulk-motion-dominated flow to a radiatively dominated one happens at a luminosity of approx 2 × 10(exp 36) erg/ s. The luminosity dependency of the size of the black body emission region is found to be r(sub BB) varies as L(sub x) (exp 0.39 +/- 0.02). This suggests that either matter accreting onto the neutron star hosted in RXJ0440.9+4431 penetrates through closed magnetic field lines at the border of the compact object magnetosphere or that the structure of the Neutron star magnetic field is more complicated than a simple dipole close to the surface.

binary↗

Design of a force reflecting hand controller for space telemanipulation studies

The potential importance of space telemanipulator systems is reviewed, along with past studies of master-slave manipulation using a generalized force reflecting master arm. Problems concerning their dynamic interaction with the human operator have been revealed in the use of these systems, with marked differences between 1-g and simulated weightless conditions. A study is outlined to investigate the optimization of the man machine dynamics of master-slave manipulation, and a set of specifications is determined for the apparatus necessary to perform this investigation. This apparatus is a one degree of freedom force reflecting hand controller with closed loop servo control which enables it to simulate arbitrary dynamic properties to high bandwidth. Design of the complete system and its performance is discussed. Finally, the experimental adjustment of the hand controller dynamics for smooth manual control performance with good operator force perception is described, resulting in low inertia, viscously damped hand controller dynamics.

Paines, J. D. B.↗

A piecewise continuous Timoshenko beam model for the dynamic analysis of tapered beam-like structures

Distributed parameter modeling offers a viable alternative to the finite element approach for modeling large flexible space structures. The introduction of the transfer matrix method into the continuum modeling process provides a very useful tool to facilitate the distributed parameter model applied to some more complex configurations. A uniform Timoshenko beam model for the estimation of the dynamic properties of beam-like structures has given comparable results. But many aeronautical and aerospace structures are comprised of non-uniform sections or sectional properties, such as aircraft wings and satellite antennas. This paper proposes a piecewise continuous Timoshenko beam model which is used for the dynamic analysis of tapered beam-like structures. A tapered beam is divided into several segments of uniform beam elements. Instead of arbitrarily assumed shape functions used in finite element analysis, the closed-form solution of the Timoshenko beam equation is used. Application of the transfer matrix method relates all the elements as a whole. By corresponding boundary conditions and compatible conditions a characteristic equation for the global tapered beam has been developed, from which natural frequencies can be derived. A computer simulation is shown in this paper, and compared with the results obtained from the finite element analysis. While piecewise continuous Timoshenko beam model decreases the number of elements significantly; comparable results to the finite element method are obtained.

Shen, Ji Yao↗

Geometric, Kinematic and Radiometric Aspects of Image-Based Measurements

This paper discusses theoretical foundations of quantitative image-based measurements for extracting and reconstructing geometric, kinematic and dynamic properties of observed objects. New results are obtained by using a combination of methods in perspective geometry, differential geometry. radiometry, kinematics and dynamics. Specific topics include perspective projection transformation. perspective developable conical surface, perspective projection under surface constraint, perspective invariants, the point correspondence problem. motion fields of curves and surfaces. and motion equations of image intensity. The methods given in this paper arc useful for determining morphology and motion fields of deformable bodies such as elastic bodies. viscoelastic mediums and fluids.

Liu, Tianshu↗

Analysis of dynamic system response to product random processes

The response of dynamic systems to the product of two independent Gaussian random processes is developed by use of the Fokker-Planck and associated moment equations. The development is applied to the amplitude modulated process which is used to model atmospheric turbulence in aeronautical applications. The exact solution for the system response is compared with the solution obtained by the quasi-steady approximation which omits the dynamic properties of the random amplitude modulation. The quasi-steady approximation is valid as a limiting case of the exact solution for the dynamic response of linear systems to amplitude modulated processes. In the nonlimiting case the quasi-steady approximation can be invalid for dynamic systems with low damping.

Sidwell, K.↗