Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Chain”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Low-energy RI beam technology and nuclear clusters in the explosive pp-chain breakout process

The lecture includes two parts: One is a discussion on the technology for developing RIB beam facility based on the in-flight method and relevant experimental technology. The second part is a discussion on experimental efforts for studying the breakout process from the pp-chain region based on recent works with low energy RI beams. The discussion of the second part specifically covers the problem of the vp-process in type II supernovae in terms of alpha cluster nature for the reactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Concentration fluctuations in miscible polymer blends: Influence of temperature and chain rigidity

In contrast to binary mixtures of small molecule fluids, homogeneous polymer blends exhibit relatively large concentration fluctuations that can strongly affect the transport properties of these complex fluids over wide ranges of temperatures and compositions. The spatial scale and intensity of these compositional fluctuations are studied by applying Kirkwood-Buff theory to model blends of linear semiflexible polymer chains with upper critical solution temperatures. The requisite quantities for determining the Kirkwood-Buff integrals are generated from the lattice cluster theory for the thermodynamics of the blend and from the generalization of the random phase approximation to compressible polymer mixtures. We explore how the scale and intensity of composition fluctuations in binary blends vary with the reduced temperature τ ≡ (T − T{sub c})/T (where T{sub c} is the critical temperature) and with the asymmetry in the rigidities of the components. Knowledge of these variations is crucial for understanding the dynamics of materials fabricated from polymer blends, and evidence supporting these expectations is briefly discussed.

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

The Nosé–Hoover looped chain thermostat for low temperature thawed Gaussian wave-packet dynamics

We have used a generalised coherent state resolution of the identity to map the quantum canonical statistical average for a general system onto a phase-space average over the centre and width parameters of a thawed Gaussian wave packet. We also propose an artificial phase-space density that has the same behaviour as the canonical phase-space density in the low-temperature limit, and have constructed a novel Nosé–Hoover looped chain thermostat that generates this density in conjunction with variational thawed Gaussian wave-packet dynamics. This forms a new platform for evaluating statistical properties of quantum condensed-phase systems that has an explicit connection to the time-dependent Schrödinger equation, whilst retaining many of the appealing features of path-integral molecular dynamics.

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

Alkyl chain length-dependent surface reaction of dodecahydro-N-alkylcarbazoles on Pt model catalysts

The concept of liquid organic hydrogen carriers (LOHC) holds the potential for large scale chemical storage of hydrogen at ambient conditions. Herein, we compare the dehydrogenation and decomposition of three alkylated carbazole-based LOHCs, dodecahydro-N-ethylcarbazole (H{sub 12}-NEC), dodecahydro-N-propylcarbazole (H{sub 12}-NPC), and dodecahydro-N-butylcarbazole (H{sub 12}-NBC), on Pt(111) and on Al{sub 2}O{sub 3}-supported Pt nanoparticles. We follow the thermal evolution of these systems quantitatively by in situ high-resolution X-ray photoelectron spectroscopy. We show that on Pt(111) the relevant reaction steps are not affected by the different alkyl substituents: for all LOHCs, stepwise dehydrogenation to NEC, NPC, and NBC is followed by cleavage of the C–N bond of the alkyl chain starting at 380–390 K. On Pt/Al{sub 2}O{sub 3}, we discern dealkylation on defect sites already at 350 K, and on ordered, (111)-like facets at 390 K. The dealkylation process at the defects is most pronounced for NEC and least pronounced for NBC.

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

A law of order estimation and leading-order terms for a family of averaged quantities on a multibaker chain system

In this study, a family of local quantities defined on each partition and its averaging on a macroscopic small region, site, are defined on a multibaker chain system. On its averaged quantities, a law of order estimation in the bulk system is proved, making it possible to estimate the order of the quantities with respect to the representative partition scale parameter Δ. Moreover, the form of the leading-order terms of the averaged quantities is obtained, and the form enables us to have the macroscopic quantity in the continuum limit, as Δ → 0, and to confirm its partitioning independency. These deliverables fully explain the numerical results obtained by Ishida, consistent with the irreversible thermodynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Microsphere-chain waveguides: Focusing and transport properties

It is shown that the focusing properties of polystyrene microsphere-chain waveguides (MCWs) formed by sufficiently large spheres (D ≥ 20λ, where D is the sphere diameter and λ is the wavelength of light) scale with the sphere diameter as predicted by geometrical optics. However, this scaling behavior does not hold for mesoscale MCWs with D ≤ 10λ resulting in a periodical focusing with gradually reducing beam waists and in extremely small propagation losses. The observed effects are related to properties of nanojet-induced and periodically focused modes in such structures. The results can be used for developing focusing microprobes, laser scalpels, and polarization filters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Spin-lattice relaxation within a dimerized Ising chain in a magnetic field

A qualitative study of the spin-lattice relaxation within a dimerized Ising chain in a magnetic field is presented. We have first determined the time dependence of the deviation of the lattice distortion parameter δΔ from the equilibrium state within framework of a technique combining the statistical equilibrium theory based on the transfer matrix method and the linear theory of irreversible thermodynamics. We have shown that the time dependence of the lattice distortion parameter is characterized by a single time constant (τ) which diverges around the critical point in both dimerized (Δ≠0) and uniform (Δ=0) phase regions. When the temperature and magnetic field are fixed to certain values, the time τ depends only on exchange coupling between the spins. It is a characteristic time associated with the long wavelength fluctuations of distortion. We have also taken into account the effects of spatial fluctuations on the relaxation time using the full Landau-Ginzburg free energy functional. We have found an explicit expression for the relaxation time as a function of temperature, coupling constant and wave vector (q) and shown that the critical mode corresponds to the case q=0. Finally, our results are found to be in good qualitative agreement with the results obtained in recent experimental study on synchrotron x-ray scattering and muon spin relaxation in diluted material Cu{sub 1−y}Mg{sub y}GeO{sub 3} where the composition y is very close to 0.0209. These results can be considered as natural extensions of some previous works on static aspects of the problem.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Kinetics and thermodynamics of first-order Markov chain copolymerization

We report a theoretical study of stochastic processes modeling the growth of first-order Markov copolymers, as well as the reversed reaction of depolymerization. These processes are ruled by kinetic equations describing both the attachment and detachment of monomers. Exact solutions are obtained for these kinetic equations in the steady regimes of multicomponent copolymerization and depolymerization. Thermodynamic equilibrium is identified as the state at which the growth velocity is vanishing on average and where detailed balance is satisfied. Away from equilibrium, the analytical expression of the thermodynamic entropy production is deduced in terms of the Shannon disorder per monomer in the copolymer sequence. The Mayo-Lewis equation is recovered in the fully irreversible growth regime. The theory also applies to Bernoullian chains in the case where the attachment and detachment rates only depend on the reacting monomer.

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

Bilayer registry in a multicomponent asymmetric membrane: Dependence on lipid composition and chain length

A question of considerable interest to cell membrane biology is whether phase segregated domains across an asymmetric bilayer are strongly correlated with each other and whether phase segregation in one leaflet can induce segregation in the other. We answer both these questions in the affirmative, using an atomistic molecular dynamics simulation to study the equilibrium statistical properties of a 3-component asymmetric lipid bilayer comprising an unsaturated palmitoyl-oleoyl-phosphatidyl-choline, a saturated sphingomyelin, and cholesterol with different composition ratios. Our simulations are done by fixing the composition of the upper leaflet to be at the coexistence of the liquid ordered (l{sub o})-liquid disordered (l{sub d}) phases, while the composition of the lower leaflet is varied from the phase coexistence regime to the mixed l{sub d} phase, across a first-order phase boundary. In the regime of phase coexistence in each leaflet, we find strong transbilayer correlations of the l{sub o} domains across the two leaflets, resulting in bilayer registry. This transbilayer correlation depends sensitively upon the chain length of the participating lipids and possibly other features of lipid chemistry, such as degree of saturation. We find that the l{sub o} domains in the upper leaflet can induce phase segregation in the lower leaflet, when the latter is nominally in the mixed (l{sub d}) phase.

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

Monte Carlo simulation of the data acquisition chain of scintillation detectors

The good performance of a detector can be strongly affected by the instrumentation used to acquire the data. The possibility of anticipating how the acquisition chain will affect the signal can help in finding the best solution among different set-ups. In this work we developed a Monte Carlo code that aims to simulate the effect of the various components of a digital Data Acquisition system (DAQ) applied to scintillation detectors. The components included in the model are: the scintillator, the photomultiplier tube (PMT), the signal cable and the digitizer. We benchmarked the code against real data acquired with a NE213 scintillator, comparing simulated and real signal pulses induced by gamma-ray interaction. Then we studied the dependence of the energy resolution of a pulse height spectrum (PHS) on the sampling frequency and the bit resolution of the digitizer. We found that exceeding some values of the sampling frequency and the bit resolution improves only marginally the performance of the system. The method can be applied for the study of various detector systems relevant for nuclear techniques, such as in fusion diagnostics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Study on the thermal resistance in secondary particles chain of silica aerogel by molecular dynamics simulation

In this article, molecular dynamics simulation was performed to study the heat transport in secondary particles chain of silica aerogel. The two adjacent particles as the basic heat transport unit were modelled to characterize the heat transfer through the calculation of thermal resistance and vibrational density of states (VDOS). The total thermal resistance of two contact particles was predicted by non-equilibrium molecular dynamics simulations (NEMD). The defects were formed by deleting atoms in the system randomly first and performing heating and quenching process afterwards to achieve the DLCA (diffusive limited cluster-cluster aggregation) process. This kind of treatment showed a very reasonable prediction of thermal conductivity for the silica aerogels compared with the experimental values. The heat transport was great suppressed as the contact length increased or defect concentration increased. The constrain effect of heat transport was much significant when contact length fraction was in the small range (<0.5) or the defect concentration is in the high range (>0.5). Also, as the contact length increased, the role of joint thermal resistance played in the constraint of heat transport was increasing. However, the defect concentration did not affect the share of joint thermal resistance as the contact length did. VDOS of the system was calculated by numerical method to characterize the heat transport from atomic vibration view. The smaller contact length and greater defect concentration primarily affected the longitudinal acoustic modes, which ultimately influenced the heat transport between the adjacent particles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Tunable transport through a quantum dot chain with side-coupled Majorana bound states

We investigate the transport properties of a quantum dot (QD) chain side-coupled to a pair of Majorana bound states (MBSs). It is found that the zero-bias conductance is tightly dependent on the parity of QD number. First, if a Majorana zero mode is introduced to couple to one QD of the odd-numbered QD structure, the zero-bias conductance is equal to (e{sup 2})/(2h) , but the zero-bias conductance will experience a valley-to-peak transition if the Majorana zero mode couples to the different QDs of the even-numbered QD structure. On the other hand, when the inter-MBS coupling is nonzero, the zero-bias conductance spectrum shows a peak in the odd-numbered QD structure, and in the even-numbered QD structure one conductance valley appears at the zero-bias limit. These results show the feasibility to manipulate the current in a multi-QD structure based on the QD-MBS coupling. Also, such a system can be a candidate for detecting the MBSs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Singlet fission in linear chains of molecules

We develop a model configuration interaction Hamiltonian to study the electronic structure of a chain of molecules undergoing singlet fission. We first consider models for dimer and trimer and then we use a matrix partitioning technique to build models of arbitrary size able to describe the relevant electronic structure for singlet fission in linear aggregates. We find that the multi-excitonic state (ME) is stabilized at short inter-monomer distance and the extent of this stabilization depends upon the size of orbital coupling between neighboring monomers. We also find that the coupling between ME states located on different molecules is extremely small leading to bandwidths in the order of ∼10 meV. This observation suggests that multi-exciton states are extremely localized by electron-phonon coupling and that singlet fission involves the transition between a relatively delocalized Frenkel exciton and a strongly localized multi-exciton state. We adopt the methodology commonly used to study non-radiative transitions to describe the singlet fission dynamics in these aggregates and we discuss the limit of validity of the approach. The results indicate that the phenomenology of singlet fission in molecular crystals is different in many important ways from what is observed in isolated dimers.

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

Deep level centers and their role in photoconductivity transients of InGaAs/GaAs quantum dot chains

The in-plane photoconductivity and photoluminescence are investigated in quantum dot-chain InGaAs/GaAs heterostructures. Different photoconductivity transients resulting from spectrally selecting photoexcitation of InGaAs QDs, GaAs spacers, or EL2 centers were observed. Persistent photoconductivity was observed at 80 K after excitation of electron-hole pairs due to interband transitions in both the InGaAs QDs and the GaAs matrix. Giant optically induced quenching of in-plane conductivity driven by recharging of EL2 centers is observed in the spectral range from 0.83 eV to 1.0 eV. Conductivity loss under photoexcitation is discussed in terms of carrier localization by analogy with carrier distribution in disordered media.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Annealing-induced change in quantum dot chain formation mechanism

Self-assembled InGaAs quantum dot chains were grown using a modified Stranski-Krastanov method in which the InGaAs layer is deposited under a low growth temperature and high arsenic overpressure, which suppresses the formation of dots until a later annealing process. The dots are capped with a 100 nm GaAs layer. Three samples, having three different annealing temperatures of 460°C, 480°C, and 500°C, were studied by transmission electron microscopy. Results indicate two distinct types of dot formation processes: dots in the 460°C and 480°C samples form from platelet precursors in a one-to-one ratio whereas the dots in the sample annealed at 500°C form through the strain-driven self-assembly process, and then grow larger via an additional Ostwald ripening process whereby dots grow into larger dots at the expense of smaller seed islands. There are consequently significant morphological differences between the two types of dots, which explain many of the previously-reported differences in optical properties. Moreover, we also report evidence of indium segregation within the dots, with little or no indium intermixing between the dots and the surrounding GaAs barrier.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Chain rules for quantum Rényi entropies

We present chain rules for a new definition of the quantum Rényi conditional entropy sometimes called the “sandwiched” Rényi conditional entropy. More precisely, we prove analogues of the equation H(AB|C) = H(A|BC) + H(B|C), which holds as an identity for the von Neumann conditional entropy. In the case of the Rényi entropy, this relation no longer holds as an equality but survives as an inequality of the form H{sub α}(AB|C) ⩾ H{sub β}(A|BC) + H{sub γ}(B|C), where the parameters α, β, γ obey the relation (α)/(α−1) =(β)/(β−1) +(γ)/(γ−1) and (α − 1)(β − 1)(γ − 1) > 1; if (α − 1)(β − 1)(γ − 1) < 1, the direction of the inequality is reversed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Sanov and central limit theorems for output statistics of quantum Markov chains

In this paper, we consider the statistics of repeated measurements on the output of a quantum Markov chain. We establish a large deviations result analogous to Sanov’s theorem for the multi-site empirical measure associated to finite sequences of consecutive outcomes of a classical stochastic process. Our result relies on the construction of an extended quantum transition operator (which keeps track of previous outcomes) in terms of which we compute moment generating functions, and whose spectral radius is related to the large deviations rate function. As a corollary to this, we obtain a central limit theorem for the empirical measure. Such higher level statistics may be used to uncover critical behaviour such as dynamical phase transitions, which are not captured by lower level statistics such as the sample mean. As a step in this direction, we give an example of a finite system whose level-1 (empirical mean) rate function is independent of a model parameter while the level-2 (empirical measure) rate is not.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Surface effects on the mechanical elongation of AuCu nanowires: De-alloying and the formation of mixed suspended atomic chains

We report here an atomistic study of the mechanical deformation of Au{sub x}Cu{sub (1−x)} atomic-size wires (nanowires (NWs)) by means of high resolution transmission electron microscopy experiments. Molecular dynamics simulations were also carried out in order to obtain deeper insights on the dynamical properties of stretched NWs. The mechanical properties are significantly dependent on the chemical composition that evolves in time at the junction; some structures exhibit a remarkable de-alloying behavior. Also, our results represent the first experimental realization of mixed linear atomic chains (LACs) among transition and noble metals; in particular, surface energies induce chemical gradients on NW surfaces that can be exploited to control the relative LAC compositions (different number of gold and copper atoms). The implications of these results for nanocatalysis and spin transport of one-atom-thick metal wires are addressed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗