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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Three-chain B{sub 6n+14} cages as possible precursors for the syntheses of boron fullerenes

Using the first principle methods, we proposed a series of three-chain boron cages B{sub 6n+14} (n = 1–12) which are mainly built by fusing three boron semi-double-rings. Their simple geometric structures (approximate D{sub 3} or C{sub 3} symmetry) facilitate their bottom-up syntheses from the hexagonal B{sub 7} and the double-chain boron clusters, such as B{sub 2}, B{sub 4}, B{sub 6}, B{sub 8}H{sub 2}, B{sub 10}H{sub 2}, B{sub 12}H{sub 2}, and the double ring B{sub 20}. The spherical shapes of these three-chain boron cages show that they could be taken as the possible precursors to further synthesize the boron fullerenes, such as B{sub 80}. Therefore, these three-chain boron cages provide a possible synthesis pathway of the boron fullerenes from the experimentally synthesized small planar boron clusters.

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

Conductance and spin-filter effects of oxygen-incorporated Au, Cu, and Fe single-atom chains

We studied the spin-polarized electron transport in oxygen-incorporated Au, Cu, and Fe single-atom chains (SACs) by first-principles calculations. We first investigated the mechanism responsible for the low conductance (<1G{sub 0}) of the Au and Cu SACs in an oxygen environment reported in recent experiments. We found that for the Au SACs, the low conductance plateau around 0.6G{sub 0} can be attributed to a distorted chain doped with a single oxygen atom, while the 0.1G{sub 0} conductance comes from a linear chain incorporated with an oxygen molecule and is caused by an antibonding state formed by oxygen's occupied frontier orbital with d{sub z} orbitals of adjacent Au atoms. For the Cu SACs, the conductance about 0.3G{sub 0} is ascribed to a special configuration that contains Cu and O atoms in an alternating sequence. This exhibits an even-odd conductance oscillation with an amplitude of ∼0.1G{sub 0}. In contrast, for the alternating Fe-O SACs, conductance overall decreases with an increase in O atoms and it approaches nearly zero for the chain with more than four O atoms. While the Cu-O SACs behave as perfect spin filters for one spin channel due to the half metallic nature, the Fe-O SACs can serve as perfect spin filters for two spin channels depending on the polarity of the applied gate voltage.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

First principles calculation of the structural, electronic, and magnetic properties of Au-Pd atomic chains

The structural, electronic and magnetic properties of free standing Au-Pd bimetallic atomic chain is studied using ab-initio method. It is found that electronic and magnetic properties of chains depend on position of atoms and number of atoms. Spin polarization factor for different atomic configuration of atomic chain is calculated predicting a half metallic behavior. It suggests a total spin polarised transport in these chains.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Lattice model of linear telechelic polymer melts. I. Inclusion of chain semiflexibility in the lattice cluster theory

The lattice cluster theory (LCT) for the thermodynamics of polymer systems has recently been reformulated to treat strongly interacting self-assembling polymers composed of fully flexible linear telechelic chains [J. Dudowicz and K. F. Freed, J. Chem. Phys. 136, 064902 (2012)]. Here, we further extend the LCT for linear telechelic polymer melts to include a description of chain semiflexibility, which is treated by introducing a bending energy penalty whenever a pair of consecutive bonds from a single chain lies along orthogonal directions. An analytical expression for the Helmholtz free energy is derived for the model of semiflexible linear telechelic polymer melts. The extension provides a theoretical tool for investigating the influence of chain stiffness on the thermodynamics of self-assembling telechelic polymers, and for further exploring the influence of self-assembly on glass formation in such systems.

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

Plasmon-induced dynamics of H{sub 2} splitting on a silver atomic chain

Localized surface plasmon resonances (LSPR) supported in metal nanostructures can be efficiently harnessed to drive photocatalytic reactions, whose atomic scale mechanism remains a challenge. Here, real-time dynamics of H{sub 2} photosplitting on a linear silver atomic chain, upon exposure to femtosecond laser pulses, has been investigated using time-dependent density functional theory. The wavelength dependent H{sub 2} splitting process is strongly coupled to LSPR excitation in silver chain. We identify that hot electrons produced in the silver chain by plasmon excitation are transferred to the antibonding state of the adsorbed H{sub 2} and trigger H{sub 2} dissociation, consistent with experimental observations. Increasing illumination intensity and the length of atomic chain promote H{sub 2} splitting, thanks to stronger LSPR. Dynamic electronic response can be quantitatively described within the present approach, providing insights towards a complete fundamental understanding on plasmon-induced chemical reactions at the microscopic scale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Perturbation theory for multicomponent fluids based on structural properties of hard-sphere chain mixtures

An analytical expression for the Laplace transform of the radial distribution function of a mixture of hard-sphere chains of arbitrary segment size and chain length is used to rigorously formulate the first-order Barker-Henderson perturbation theory for the contribution of the segment-segment dispersive interactions into thermodynamics of the Lennard-Jones chain mixtures. Based on this approximation, a simple variant of the statistical associating fluid theory is proposed and used to predict properties of several mixtures of chains of different lengths and segment sizes. The theory treats the dispersive interactions more rigorously than the conventional theories and provides means for more accurate description of dispersive interactions in the mixtures of highly asymmetric components.

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

Mass dependence of the activation enthalpy and entropy of unentangled linear alkane chains

The mass scaling of the self-diffusion coefficient D of polymers in the liquid state, D ∼ M{sup β}, is one of the most basic characteristics of these complex fluids. Although traditional theories such as the Rouse and reptation models of unentangled and entangled polymer melts, respectively, predict that β is constant, this exponent for alkanes has been estimated experimentally to vary from −1.8 to −2.7 upon cooling. Significantly, β changes with temperature T under conditions where the chains are not entangled and at temperatures far above the glass transition temperature T{sub g} where dynamic heterogeneity does not complicate the description of the liquid dynamics. Based on atomistic molecular dynamics simulations on unentangled linear alkanes in the melt, we find that the variation of β with T can be directly attributed to the dependence of the enthalpy ΔH{sub a} and entropy ΔS{sub a} of activation on the number of alkane backbone carbon atoms, n. In addition, we find a sharp change in the melt dynamics near a “critical” chain length, n ≈ 17. A close examination of this phenomenon indicates that a “buckling transition” from rod-like to coiled chain configurations occurs at this characteristic chain length and distinct entropy-enthalpy compensation relations, ΔS{sub a} ∝ ΔH{sub a}, hold on either side of this polymer conformational transition. We conclude that the activation free energy parameters exert a significant influence on the dynamics of polymer melts that is not anticipated by either the Rouse and reptation models. In addition to changes of ΔH{sub a} and ΔS{sub a} with M, we expect changes in these free energy parameters to be crucial for understanding the dynamics of polymer blends, nanocomposites, and confined polymers because of changes of the fluid free energy by interfacial interactions and geometrical confinement.

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

Side chain engineering of poly-thiophene and its impact on crystalline silicon based hybrid solar cells

The influence of ether groups in the side chain of spin coated regioregular polythiophene derivatives on the polymer layer formation and the hybrid solar cell properties was investigated using electrical, optical, and X-ray diffraction experiments. The polymer layers are of high crystallinity but the polymer with 3 ether groups in the side chain (P3TOT) did not show any vibrational fine structure in the UV-Vis spectrum. The presence of ether groups in the side chains leads to better adhesion resulting in thinner and more homogeneous polymer layers. This, in turn, enhances the electronic properties of the planar c-Si/poly-thiophene hybrid solar cell. We find that the power conversion efficiency increases with the number of ether groups in the side chains, and a maximum power conversion efficiency of η = 9.6% is achieved even in simple planar structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

A non-additive repulsive contribution in an equation of state: The development for homonuclear square well chains equation of state validated against Monte Carlo simulation

This work consists of the adaptation of a non-additive hard sphere theory inspired by Malakhov and Volkov [Polym. Sci., Ser. A 49(6), 745–756 (2007)] to a square-well chain. Using the thermodynamic perturbation theory, an additional term is proposed that describes the effect of perturbing the chain of square well spheres by a non-additive parameter. In order to validate this development, NPT Monte Carlo simulations of thermodynamic and structural properties of the non-additive square well for a pure chain and a binary mixture of chains are performed. Good agreements are observed between the compressibility factors originating from the theory and those from molecular simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Fast equilibration protocol for million atom systems of highly entangled linear polyethylene chains

Equilibrated systems of entangled polymer melts cannot be produced using direct brute force equilibration due to the slow reptation dynamics exhibited by high molecular weight chains. Instead, these dense systems are produced using computational techniques such as Monte Carlo-Molecular Dynamics hybrid algorithms, though the use of soft potentials has also shown promise mainly for coarse-grained polymeric systems. Through the use of soft-potentials, the melt can be equilibrated via molecular dynamics at intermediate and long length scales prior to switching to a Lennard-Jones potential. We will outline two different equilibration protocols, which use various degrees of information to produce the starting configurations. In one protocol, we use only the equilibrium bond angle, bond length, and target density during the construction of the simulation cell, where the information is obtained from available experimental data and extracted from the force field without performing any prior simulation. In the second protocol, we moreover utilize the equilibrium radial distribution function and dihedral angle distribution. This information can be obtained from experimental data or from a simulation of short unentangled chains. Both methods can be used to prepare equilibrated and highly entangled systems, but the second protocol is much more computationally efficient. These systems can be strictly monodisperse or optionally polydisperse depending on the starting chain distribution. Our protocols, which utilize a soft-core harmonic potential, will be applied for the first time to equilibrate a million particle system of polyethylene chains consisting of 1000 united atoms at various temperatures. Calculations of structural and entanglement properties demonstrate that this method can be used as an alternative towards the generation of entangled equilibrium structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Interaction of a magnetic island chain in a tokamak plasma with a resonant magnetic perturbation of rapidly oscillating phase

An investigation is made here into the interaction of a magnetic island chain, embedded in a tokamak plasma, with an externally generated magnetic perturbation of the same helicity whose helical phase is rapidly oscillating. The analysis is similar in form to the classic analysis used by Kapitza [Sov. Phys. JETP 21, 588 (1951)] to examine the angular motion of a rigid pendulum whose pivot point undergoes rapid vertical oscillations. The phase oscillations are found to modify the existing terms, and also to give rise to new terms, in the equations governing the secular evolution of the island chain's radial width and helical phase. An examination of the properties of the new secular evolution equation reveals that it is possible to phase-lock an island chain to an external magnetic perturbation with an oscillating helical phase in a stabilizing phase relation provided that the amplitude, ϵ, of the phase oscillations (in radians) is such that | J 0 ( ϵ ) | << 1 , and the mean angular frequency of the perturbation closely matches the natural angular frequency of the island chain.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Influence of temporal variations in plasma conditions on the electric potential near self-organized dust chains

Self-organization of dust grains into stable filamentary dust structures (or “chains”) largely depends on dynamic interactions between individual charged dust grains and complex electric potential arising from the distribution of charges within a local plasma environment. Recent studies have shown that the positive column of the gas discharge plasma in the Plasmakristall-4 (PK-4) experiment at the International Space Station supports the presence of fast-moving ionization waves, which lead to variations of plasma parameters by up to an order of magnitude from the average background values. The highly variable environment resulting from ionization waves may have interesting implications for the dynamics and self-organization of dust particles, particularly concerning the formation and stability of dust chains. Here, we investigate the electric potential surrounding dust chains in the PK-4 experiment by employing a molecular dynamics model of the dust and ions with boundary conditions supplied by a particle-in-cell with Monte Carlo collision simulation of the ionization waves. The model is used to examine the effects of the plasma conditions within different regions of the ionization wave and compare the resulting dust structure to that obtained by employing the time-averaged plasma conditions. Here, the comparison between simulated dust chains and experimental data from the PK-4 experiment shows that the time-averaged plasma conditions do not accurately reproduce observed results for dust behavior, indicating that more careful treatment of plasma conditions in the presence of ionization waves is required. It is further shown that commonly used analytic forms of the electric potential do not accurately describe the electric potential near charged dust grains under these plasma conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Controlling swelling in mixed transport polymers through alkyl side-chain physical cross-linking

Semiconducting conjugated polymers bearing glycol side chains can simultaneously transport both electronic and ionic charges with high charge mobilities, making them ideal electrode materials for a range of bioelectronic devices. However, heavily glycolated conjugated polymer films have been observed to swell irreversibly when subjected to an electrochemical bias in an aqueous electrolyte. The excessive swelling can lead to the degradation of their microstructure, and subsequently reduced device performance. An effective strategy to control polymer film swelling is to copolymerize glycolated repeat units with a fraction of monomers bearing alkyl side chains, although the microscopic mechanism that constrains swelling is unknown. Here we investigate, experimentally and computationally, a series of archetypal mixed transporting copolymers with varying ratios of glycolated and alkylated repeat units. Experimentally we observe that exchanging 10% of the glycol side chains for alkyl leads to significantly reduced film swelling and an increase in electrochemical stability. Through molecular dynamics simulation of the amorphous phase of the materials, we observe the formation of polymer networks mediated by alkyl side-chain interactions. When in the presence of water, the network becomes increasingly connected, counteracting the volumetric expansion of the polymer film.

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

Site-directed Mutagenesis Reveals Regions Implicated in the Stability and Fiber Formation of Human λ3r Light Chains

Light chain amyloidosis (AL) is a disease that affects vital organs by the fibrillar aggregation of monoclonal light chains. λ3r germ line is significantly implicated in this disease. In this paper, we contrasted the thermodynamic stability and aggregation propensity of 3mJL2 (nonamyloidogenic) and 3rJL2 (amyloidogenic) λ3 germ lines. Because of an inherent limitation (extremely low expression), Cys at position 34 of the 3r germ line was replaced by Tyr reaching a good expression yield. A second substitution (W91A) was introduced in 3r to obtain a better template to incorporate additional mutations. Although the single mutant (C34Y) was not fibrillogenic, the second mutation located at CDR3 (W91A) induced fibrillogenesis. We propose, for the first time, that CDR3 (position 91) affects the stability and fiber formation of human λ3r light chains. Using the double mutant (3rJL2/YA) as template, other variants were constructed to evaluate the importance of those substitutions into the stability and aggregation propensity of λ3 light chains. A change in position 7 (P7D) boosted 3rJL2/YA fibrillogenic properties. Modification of position 48 (I48M) partially reverted 3rJL2/YA fibril aggregation. Finally, changes at positions 8 (P8S) or 40 (P40S) completely reverted fibril formation. These results confirm the influential roles of N-terminal region (positions 7 and 8) and the loop 40–60 (positions 40 and 48) on AL. X-ray crystallography revealed that the three-dimensional topology of the single and double λ3r mutants was not significantly altered. Finally, this mutagenic approach helped to identify key regions implicated in λ3 AL.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Canted antiferromagnetism and spin reorientation in corner-shared single chain quasi-one-dimensional Ba 2 ⁢FeSe 3

Here, we report the canted antiferromagnetic (AFM) structure together with a spin reorientation in a single chain quasi-one-dimensional (Q-1D) iron chalcogenide Ba 2⁢ FeSe 3 . Ba 2 ⁢FeSe 3 crystallizes in Pnma (No. 62) orthorhombic structure with linear single iron chains consisting of corner-shared distorted FeSe 4 tetrahedra along the 𝑏 axis. Ba 2 ⁢FeSe 3 is a narrow-gap semiconductor and orders AFM below 60 K. Modeling of neutron powder diffraction data reveals a canted AFM ground state of magnetic space group 𝑃⁢𝑎⁢21/𝑐 (BNS No. 14.80) with commensurate propagation vector 𝐤 =(0, $\frac{1}{2}$, 0), where the Fe ion spins are AFM aligned with up-down-up-down (↑−↓−↑−↓) sequence along the Q-1D chain direction of the 𝑏 axis. In the magnetically ordered state, the canting of magnetic moments reorients from the 𝑎⁢𝑐 plane to the 𝑎⁢𝑏 plane below 30 K, with a 10° tilting angle toward the 𝑎 axis, and the magnetic moment does not induce a net moment in either orientation. The density functional theory results indicate that an ↑−↓−↑−↓ AFM state is stabilized along the chain direction. In this work, we elucidate the unique canted AFM of the iron chalcogenide and pave the way for searching exotic physics in Q-1D Ba 2⁢ FeSe 3 .

Gao, Fei [Univ. of Texas at Dallas, Richardson, TX↗
DOE OSTI2013

Identifying quantum states capable of high-fidelity transmission over a spin chain

A uniformly coupled double-quantum Hamiltonian for a spin chain has recently been implemented experimentally. We propose a method for the determination of initial quantum states that will provide perfect or near-perfect state transmission for an arbitrary Hamiltonian including this one. By calculating the eigenvalues and eigenvectors of a unitary operator obtained from the free evolution plus an exchange operator, we find that the double-quantum Hamiltonian spin chain will support a three-spin initial encoding that will transfer along the chain with remarkably high fidelity. The fidelity is also found to decrease very slowly with increasing chain length. In addition, we are able to explain previous results showing exceptional transfer using this method.

Wang, Zhao-Ming↗
DOE OSTI2024

Ion-chain sympathetic cooling and gate dynamics

Sympathetic cooling is a technique often employed to mitigate motional heating in trapped-ion quantum computers. However, choosing system parameters such as number of coolants and cooling duty cycle for optimal gate performance requires evaluating trade-offs between motional errors and other slower errors such as qubit dephasing. The optimal parameters depend on cooling power, heating rate, and ion spacing in a particular system. In this study, we aim to analyze best practices for sympathetic cooling of long chains of trapped ions using analytical and computational methods. We use a case study to show that optimal cooling performance is achieved when coolants are placed at the center of the chain and provide a perturbative upper bound on the cooling limit of a mode given a particular set of cooling parameters. In addition, using computational tools, we analyze the trade-off between the number of coolant ions in a chain and the center-of-mass mode heating rate. We also show that cooling as often as possible when running a circuit is optimal when the qubit coherence time is otherwise long. These results provide a roadmap for how to choose sympathetic cooling parameters to maximize circuit performance in trapped-ion quantum computers using long chains of ions.

Cooling & trapping↗
DOE OSTI2021

Strong and almost strong modes of Floquet spin chains in Krylov subspaces

Integrable Floquet spin chains are known to host strong zero and π modes which are boundary operators that respectively commute and anticommute with the Floquet unitary generating stroboscopic time evolution, in addition to anticommuting with a discrete symmetry of the Floquet unitary. Thus the existence of strong modes implies a characteristic pairing structure of the full spectrum. Weak interactions modify the strong modes to almost strong modes that almost commute or anticommute with the Floquet unitary. Manifestations of strong and almost strong modes are presented in two different Krylov subspaces. One is a Krylov subspace obtained from a Lanczos iteration that maps the time evolution generated by the Floquet Hamiltonian onto dynamics of a single particle on a fictitious chain with nearest-neighbor hopping. The second is a Krylov subspace obtained from the Arnoldi iteration that maps the time evolution generated directly by the Floquet unitary onto dynamics of a single particle on a fictitious chain with longer-range hopping. While the former Krylov subspace is sensitive to the branch of the logarithm of the Floquet unitary, the latter obtained from the Arnoldi scheme is not. In this work, the effective single-particle models in the Krylov subspace are discussed, and the topological properties of the Krylov chain that ensure stable zero and π modes at the boundaries are highlighted. The role of interactions is discussed. Expressions for the lifetime of the almost strong modes are derived in terms of the parameters of the Krylov subspace, and are compared with exact diagonalization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗