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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

A new configurational bias scheme for sampling supramolecular structures

We present a new simulation scheme which allows an efficient sampling of reconfigurable supramolecular structures made of polymeric constructs functionalized by reactive binding sites. The algorithm is based on the configurational bias scheme of Siepmann and Frenkel and is powered by the possibility of changing the topology of the supramolecular network by a non-local Monte Carlo algorithm. Such a plan is accomplished by a multi-scale modelling that merges coarse-grained simulations, describing the typical polymer conformations, with experimental results accounting for free energy terms involved in the reactions of the active sites. We test the new algorithm for a system of DNA coated colloids for which we compute the hybridisation free energy cost associated to the binding of tethered single stranded DNAs terminated by short sequences of complementary nucleotides. In order to demonstrate the versatility of our method, we also consider polymers functionalized by receptors that bind a surface decorated by ligands. In particular, we compute the density of states of adsorbed polymers as a function of the number of ligand–receptor complexes formed. Such a quantity can be used to study the conformational properties of adsorbed polymers useful when engineering adsorption with tailored properties. We successfully compare the results with the predictions of a mean field theory. We believe that the proposed method will be a useful tool to investigate supramolecular structures resulting from direct interactions between functionalized polymers for which efficient numerical methodologies of investigation are still lacking.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

New compact hohlraum configuration research at the 1.7 MA Z-pinch generator

A new compact Z-pinch x-ray hohlraum design with parallel-driven x-ray sources was experimentally demonstrated in a full configuration with a central target and tailored shine shields (to provide a symmetric temperature distribution on the target) at the 1.7 MA Zebra generator. This presentation reports on the joint success of two independent lines of research. One of these was the development of new sources – planar wire arrays (PWAs). PWAs turned out to be a prolific radiator. Another success was the drastic improvement in energy efficiency of pulsed-power systems, such as the Load Current Multiplier (LCM). The Zebra/LCM generator almost doubled the plasma load current to 1.7 MA. The two above-mentioned innovative approaches were used in combination to produce a new compact hohlraum design for ICF, as jointly proposed by SNL and UNR. Good agreement between simulated and measured radiation temperature of the central target is shown. Experimental comparison of PWAs with planar foil liners (PFL) - another viable alternative to wire array loads at multi-MA generators show promising data. Results of research at the University of Nevada Reno allowed for the study of hohlraum coupling physics at University-scale generators. The advantages of new hohlraum design applications for multi-MA facilities with W or Au double PWAs or PFL x-ray sources are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Electronic configurations and magnetic anisotropy in organometallic metallocenes

Electronic configurations and magnetic anisotropy of organometallic metallocenes (MCp{sub 2}s) were investigated by means of first principles calculations based on the constraint density functional theory. The results predict that the ground states for M = Cr, Mn, Fe, Co, and Ni are the {sup 3}E{sub 2g}, {sup 2}E{sub 2g}, {sup 1}A{sub 1g}, {sup 2}E{sub 1g}, and {sup 3}A{sub 2g} states, respectively. The magnetizations of the CoCp{sub 2} and NiCp{sub 2} energetically favor highly orienting along the perpendicular and parallel directions to the cyclopentadienyl (Cp) plane, respectively, and the others show almost no preference for the magnetic easy axis.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Sensitive fast electron spectrometer in adjustable triode configuration with pulsed tunable laser for research on photo-induced field emission cathodes

We have completed an ultra-high vacuum system for sensitive fast electron spectroscopy from cold cathodes in triode configuration under high electric fields E (<100 MV/m) and pulsed tunable laser illumination (3.5 ns, 10 Hz, hν = 0.5-5.9 eV, and 0.3-17 mJ). The cathodes are prepared and inserted under clean room conditions and can be precisely 3D-positioned, cooled or heated (77-400 K). Commissioning results with the upgraded system are presented. Field emission measurements with a W tip yielded an energy resolution of 14 meV at 4 eV pass energy and a precise determination of the emitter work function, size, and temperature. Photoemission spectroscopy of short electron bunches from a virgin and laser-ablated S-GaP crystal and quantum efficiency measurements revealed surface states, energy relaxation, and band structure effects. In conclusion, this novel system is ready now for the development and characterization of photo-induced field emission cathodes.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

A high performance field-reversed configuration

Conventional field-reversed configurations (FRCs), high-beta, prolate compact toroids embedded in poloidal magnetic fields, face notable stability and confinement concerns. These can be ameliorated by various control techniques, such as introducing a significant fast ion population. Indeed, adding neutral beam injection into the FRC over the past half-decade has contributed to striking improvements in confinement and stability. Further, the addition of electrically biased plasma guns at the ends, magnetic end plugs, and advanced surface conditioning led to dramatic reductions in turbulence-driven losses and greatly improved stability. Together, these enabled the build-up of a well-confined and dominant fast-ion population. Under such conditions, highly reproducible, macroscopically stable hot FRCs (with total plasma temperature of ∼1 keV) with record lifetimes were achieved. These accomplishments point to the prospect of advanced, beam-driven FRCs as an intriguing path toward fusion reactors. This paper reviews key results and presents context for further interpretation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

The role of N-Si-O bonding configurations in tunable photoluminescence of oxygenated amorphous silicon nitride films

Last year, we have reported that the internal quantum efficiency of photoluminescence (PL) from amorphous silicon oxynitride (a-SiN{sub x}O{sub y}) films has been achieved as high as 60%. The present work intensively investigated the mechanisms for tunable PL in the 2.05–2.95 eV range from our a-SiN{sub x}:O films, by using a combination of optical characterizations, X-ray photoelectron spectroscopy (XPS) and electron paramagnetic resonance (EPR) measurements. The results of XPS, EPR, and photoluminescence excited measurements indicated that the incorporation of oxygen atoms into silicon nitride (a-SiN{sub x}) networks not only reduced the band tail structure disorder (Urbach tail width E{sub U}) but also created N-Si-O (N{sub x}) defect states in the band gap. We have discovered the distinctive PL characteristics from a-SiN{sub x}:O films with various NH{sub 3/}SiH{sub 4} ratios. The PL peak energy (E{sub PL}) is independent of the excitation energy (E{sub exc}) and the PL intensity (I{sub PL}) is regardless of the optical band gap (E{sub opt}) but is proportional to the N{sub x} defects concentration, both of which are completely different from the PL characteristics by band tail states recombination mechanism, in which the E{sub PL} is proportional to E{sub exc} (when E{sub exc} ≤ E{sub opt}) and the I{sub PL} is dependent on the relative position of E{sub exc} and E{sub opt}. Based on the N-Si-O bonding configurations and the distinctive PL characteristics, the radiative recombination mechanism through the N-Si-O defect states has been proposed, by which the performance of stimulated emission may be realized in this kind of a-SiN{sub x}:O films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

The multi-configurational time-dependent Hartree approach revisited

The multi-configurational time-dependent Hartree (MCTDH) approach facilitates accurate high-dimensional quantum dynamics simulations. In the approach, the wavefunction is expanded in a direct product of self-adapting time-dependent single-particle functions (SPFs). The equations of motion for the expansion coefficients and the SPFs are obtained via the Dirac-Frenkel variational principle. While this derivation yields well-defined differential equations for the motion of occupied SPFs, singularities in the working equations resulting from unoccupied SPFs have to be removed by a regularization procedure. Here, an alternative derivation of the MCTDH equations of motion is presented. It employs an analysis of the time-dependence of the single-particle density matrices up to second order. While the analysis of the first order terms yields the known equations of motion for the occupied SPFs, the analysis of the second order terms provides new equations which allow one to identify optimal choices for the unoccupied SPFs. The effect of the optimal choice of the unoccupied SPFs on the structure of the MCTDH equations of motion and their regularization is discussed. Generalized equations applicable in the multi-layer MCTDH framework are presented. Finally, the effects resulting from the initial choice of the unoccupied SPFs are illustrated by a simple numerical example.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A theoretical method to compute sequence dependent configurational properties in charged polymers and proteins

A general formalism to compute configurational properties of proteins and other heteropolymers with an arbitrary sequence of charges and non-uniform excluded volume interaction is presented. A variational approach is utilized to predict average distance between any two monomers in the chain. The presented analytical model, for the first time, explicitly incorporates the role of sequence charge distribution to determine relative sizes between two sequences that vary not only in total charge composition but also in charge decoration (even when charge composition is fixed). Furthermore, the formalism is general enough to allow variation in excluded volume interactions between two monomers. Model predictions are benchmarked against the all-atom Monte Carlo studies of Das and Pappu [Proc. Natl. Acad. Sci. U. S. A. 110, 13392 (2013)] for 30 different synthetic sequences of polyampholytes. These sequences possess an equal number of glutamic acid (E) and lysine (K) residues but differ in the patterning within the sequence. Without any fit parameter, the model captures the strong sequence dependence of the simulated values of the radius of gyration with a correlation coefficient of R{sup 2} = 0.9. The model is then applied to real proteins to compare the unfolded state dimensions of 540 orthologous pairs of thermophilic and mesophilic proteins. The excluded volume parameters are assumed similar under denatured conditions, and only electrostatic effects encoded in the sequence are accounted for. With these assumptions, thermophilic proteins are found—with high statistical significance—to have more compact disordered ensemble compared to their mesophilic counterparts. The method presented here, due to its analytical nature, is capable of making such high throughput analysis of multiple proteins and will have broad applications in proteomic studies as well as in other heteropolymeric systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Strong domain configuration dependence of the nonlinear dielectric response in (K,Na)NbO{sub 3}-based ceramics

The nonlinear dielectric response in (Na{sub 0.52}K{sub 0.4425}Li{sub 0.0375})(Nb{sub 0.92−x}Ta{sub x}Sb{sub 0.08})O{sub 3} ceramics with different amounts of Ta was measured using subcoercive electric fields and quantified by the Rayleigh model. The irreversible extrinsic contribution, mainly caused by the irreversible domain wall translation, was strongly dependent on the domain configuration. The irreversible extrinsic contributions remained approximately the same within the single-phase regions, either orthorhombic or tetragonal, due to the similar domain morphology. However, in the polymorphic phase transition region, the domain wall density was increased by minimized domain size, as observed by transmission electron microscopy. This resulted in constrained domain wall motion due to self-clamping and reduced the irreversible extrinsic contribution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Laser-driven high-energy-density deuterium and tritium ions for neutron production in a double-cone configuration

By using two-dimensional particle-in-cell simulations, we investigate laser-driven ion acceleration and compression from a thin DT foil in a double-cone configuration. By using two counterpropagating laser pulses, it is shown that a double-cone structure can effectively guide, focus, and strengthen the incident laser pulses, resulting in the enhanced acceleration and compression of D{sup +} and T{sup +}. Due to the ion Coulomb repulsion and the effective screening from the external laser electric fields, the transverse diffusion of ions is significantly suppressed. Finally, the peak energy density of the compressed ions exceeds 2.73 × 10{sup 16 }J/m{sup 3}, which is about five orders of magnitude higher than the threshold for high energy density physics, 10{sup 11 }J/m{sup 3}. Under this condition, DT fusion reactions are initiated and the neutron production rate per volume is estimated to be as high as 7.473 × 10{sup 35}/m{sup 3} s according to Monte Carlo simulations. It is much higher than that of the traditional large neutron sources, which may facilitate many potential applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

A detailed analysis of the energy levels configuration existing in the band gap of supersaturated silicon with titanium for photovoltaic applications

The energy levels created in supersaturated n-type silicon substrates with titanium implantation in the attempt to create an intermediate band in their band-gap are studied in detail. Two titanium ion implantation doses (10{sup 13 }cm{sup -2} and 10{sup 14 }cm{sup -2}) are studied in this work by conductance transient technique and admittance spectroscopy. Conductance transients have been measured at temperatures of around 100 K. The particular shape of these transients is due to the formation of energy barriers in the conduction band, as a consequence of the band-gap narrowing induced by the high titanium concentration. Moreover, stationary admittance spectroscopy results suggest the existence of different energy level configuration, depending on the local titanium concentration. A continuum energy level band is formed when titanium concentration is over the Mott limit. On the other hand, when titanium concentration is lower than the Mott limit, but much higher than the donor impurity density, a quasi-continuum energy level distribution appears. Finally, a single deep center appears for low titanium concentration. At the n-type substrate, the experimental results obtained by means of thermal admittance spectroscopy at high reverse bias reveal the presence of single levels located at around E{sub c}-425 and E{sub c}-275 meV for implantation doses of 10{sup 13 }cm{sup −2} and 10{sup 14 }cm{sup −2}, respectively. At low reverse bias voltage, quasi-continuously distributed energy levels between the minimum of the conduction bands, E{sub c} and E{sub c}-450 meV, are obtained for both doses. Conductance transients detected at low temperatures reveal that the high impurity concentration induces a band gap narrowing which leads to the formation of a barrier in the conduction band. Besides, the relationship between the activation energy and the capture cross section values of all the energy levels fits very well to the Meyer-Neldel rule. As it is known, the Meyer-Neldel rule typically appears in processes involving multiple excitations, like carrier capture and emission in deep levels, and it is generally observed in disordered systems. The obtained Meyer-Neldel energy value, 15.19 meV, is very close to the value obtained in multicrystalline silicon samples contaminated with iron (13.65 meV), meaning that this energy value could be associated to the phonons energy in this kind of substrates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Laterally configured resistive switching device based on transition-metal nano-gap electrode on Gd oxide

We have developed a fabrication process for a laterally configured resistive switching device based on a Gd oxide. A nano-gap electrode connected by a Gd oxide with the ideal interfaces has been created by adapting the electro-migration method in a metal/GdO{sub x} bilayer system. Bipolar set and reset operations have been clearly observed in the Pt/GdO{sub x} system similarly in the vertical device based on GdO{sub x}. Interestingly, we were able to observe a clear bipolar switching also in a ferromagnetic CoFeB nano-gap electrode with better stability compared to the Pt/GdO{sub x} device. The superior performance of the CoFeB/GdO{sub x} device implies the importance of the spin on the resistive switching.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Indium tin oxide refractometer in the visible and near infrared via lossy mode and surface plasmon resonances with Kretschmann configuration

An indium tin oxide (ITO) refractometer based on the generation of lossy mode resonances (LMRs) and surface plasmon resonances (SPRs) is presented. Both LMRs and SPRs are excited, in a single setup, under grazing angle incidence with Kretschmann configuration in an ITO thin-film deposited on a glass slide. The sensing capabilities of the device are demonstrated using several solutions of glycerin and water with refractive indices ranging from 1.33 to 1.47. LMRs are excited in the visible range, from 617 nm to 682 nm under TE polarization and from 533 nm to 637 nm under TM polarization, with a maximum sensitivity of 700 nm/RIU and 1200 nm/RIU, respectively. For the SPRs, a sensing range between 1375 nm and 2494 nm with a maximum sensitivity of 8300 nm/RIU is measured under TM polarization. Experimental results are supported with numerical simulations based on a modification of the plane-wave method for a one-dimensional multilayer waveguide.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Elements configuration of the open lead test circuit

In the field of electronics, small electronic devices are widely utilized because they are easy to carry. The devices have various functions by user’s request. Therefore, the lead’s pitch or the ball’s pitch have been narrowed and high-density printed circuit board has been used in the devices. Use of the ICs which have narrow lead pitch makes normal connection difficult. When logic circuits in the devices are fabricated with the state-of-the-art technology, some faults have occurred more frequently. It can be divided into types of open faults and short faults. We have proposed a new test method using a test circuit in the past. This paper propose elements configuration of the test circuit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Magnetization reversal in magnetic dot arrays: Nearest-neighbor interactions and global configurational anisotropy

Various proposals for future magnetic memories, data processing devices, and sensors rely on a precise control of the magnetization ground state and magnetization reversal process in periodically patterned media. In finite dot arrays, such control is hampered by the magnetostatic interactions between the nanomagnets, leading to the non-uniform magnetization state distributions throughout the sample while reversing. In this paper, we evidence how during reversal typical geometric arrangements of dots in an identical magnetization state appear that originate in the dominance of either Global Configurational Anisotropy or Nearest-Neighbor Magnetostatic interactions, which depends on the fields at which the magnetization reversal sets in. Based on our findings, we propose design rules to obtain the uniform magnetization state distributions throughout the array, and also suggest future research directions to achieve non-uniform state distributions of interest, e.g., when aiming at guiding spin wave edge-modes through dot arrays. Our insights are based on the Magneto-Optical Kerr Effect and Magnetic Force Microscopy measurements as well as the extensive micromagnetic simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Transport studies in high-performance field reversed configuration plasmas

A significant improvement of field reversed configuration (FRC) lifetime and plasma confinement times in the C-2 plasma, called High Performance FRC regime, has been observed with neutral beam injection (NBI), improved edge stability, and better wall conditioning [Binderbauer et al., Phys. Plasmas 22, 056110 (2015)]. A Quasi-1D (Q1D) fluid transport code has been developed and employed to carry out transport analysis of such C-2 plasma conditions. The Q1D code is coupled to a Monte-Carlo code to incorporate the effect of fast ions, due to NBI, on the background FRC plasma. Numerically, the Q1D transport behavior with enhanced transport coefficients (but with otherwise classical parametric dependencies) such as 5 times classical resistive diffusion, classical thermal ion conductivity, 20 times classical electron thermal conductivity, and classical fast ion behavior fit with the experimentally measured time evolution of the excluded flux radius, line-integrated density, and electron/ion temperature. The numerical study shows near sustainment of poloidal flux for nearly 1 ms in the presence of NBI.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Modeling of the merging of two colliding field reversed configuration plasmoids

The field reversed configuration (FRC) is one of the candidate plasma targets for the magneto-inertial fusion, and a high temperature FRC can be formed by using the collision-merging technology. Although the merging process and mechanism of FRC are quite complicated, it is thinkable to build a simple model to investigate the macroscopic equilibrium parameters including the density, the temperature and the separatrix volume, which may play an important role in the collision-merging process of FRC. It is quite interesting that the estimates of the related results based on our simple model are in agreement with the simulation results of a two-dimensional magneto-hydrodynamic code (MFP-2D), which has being developed by our group since the last couple of years, while these results can qualitatively fit the results of C-2 experiments by Tri-alpha energy company. On the other hand, the simple model can be used to investigate how to increase the density of the merged FRC. It is found that the amplification of the density depends on the poloidal flux-increase factor and the temperature increases with the translation speed of two plasmoids.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Positional stability of field-reversed-configurations in the presence of resistive walls

We show that in a field-reversed-configuration, the plasma is unstable to either transverse or axial rigid displacement, but never to both. Driving forces are found to be parallel to the direction of displacement with no orthogonal components. Furthermore, we demonstrate that the properties of a resistive wall (geometry and resistivity) in the vicinity of the plasma do not affect whether the plasma is stable or unstable, but in the case of an unstable system determine the instability growth rate. Depending on the properties of the wall, the instability growth is dominated by plasma inertia (and not affected by wall resistivity) or dominated by ohmic dissipation of wall eddy currents (and thus proportional to the wall resistivity).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗