Low-Dimensional Network Formation in Molten Sodium Carbonate

PubMed Central

Wilding, Martin C.; Wilson, Mark; Alderman, Oliver L. G.; Benmore, Chris; Weber, J. K. R.; Parise, John B.; Tamalonis, Anthony; Skinner, Lawrie

2016-01-01

Molten carbonates are highly inviscid liquids characterized by low melting points and high solubility of rare earth elements and volatile molecules. An understanding of the structure and related properties of these intriguing liquids has been limited to date. We report the results of a study of molten sodium carbonate (Na2CO3) which combines high energy X-ray diffraction, containerless techniques and computer simulation to provide insight into the liquid structure. Total structure factors (Fx(Q)) are collected on the laser-heated carbonate spheres suspended in flowing gases of varying composition in an aerodynamic levitation furnace. The respective partial structure factor contributions to Fx(Q) are obtained by performing molecular dynamics simulations treating the carbonate anions as flexible entities. The carbonate liquid structure is found to be heavily temperature-dependent. At low temperatures a low-dimensional carbonate chain network forms, at T = 1100 K for example ~55% of the C atoms form part of a chain. The mean chain lengths decrease as temperature is increased and as the chains become shorter the rotation of the carbonate anions becomes more rapid enhancing the diffusion of Na+ ions. PMID:27080401

Front propagation in a vortex lattice: dependence on boundary conditions and vortex depth.

PubMed

Beauvier, E; Bodea, S; Pocheau, A

2016-11-04

We experimentally address the propagation of reaction-diffusion fronts in vortex lattices by combining, in a Hele-Shaw cell and at low Reynolds number, forced electroconvective flows and an autocatalytic reaction in solution. We consider both vortex chains and vortex arrays, the former referring to mixed free/rigid boundary conditions for vortices and the latter to free boundary conditions. Varying the depth of the fluid layer, we observe no variation of the mean front velocities for vortex arrays and a noticeable variation for vortex chains. This questions the two-dimensional character of front propagation in low Reynolds number vortex lattices, as well as the mechanisms of this dependence.

High sensitivity of positrons to oxygen vacancies and to copper-oxygen chain disorder in YBa2Cu3O(7-x)

NASA Astrophysics Data System (ADS)

von Stetten, E. C.; Berko, S.; Li, X. S.; Lee, R. R.; Brynestad, J.

1988-05-01

Temperature-dependent positron-electron momentum densities have been studied by two-dimensional angular correlation of annihilation radiation from 10 to 320 K in YBa2Cu3O(7-x) samples. The positron ground-state charge density, computed by the linearized augmented-plane-wave method, indicates that in YBa2Cu3O7 delocalized positrons sample preferentially the linear copper-oxygen chains. Positron localization due to disorder in these chains is invoked to explain the striking differences observed between superconducting (x = about 0.02) and nonsuperconducting (x = about 0.70) samples.

Limitations of discrete-time quantum walk on a one-dimensional infinite chain

NASA Astrophysics Data System (ADS)

Lin, Jia-Yi; Zhu, Xuanmin; Wu, Shengjun

2018-04-01

How well can we manipulate the state of a particle via a discrete-time quantum walk? We show that the discrete-time quantum walk on a one-dimensional infinite chain with coin operators that are independent of the position can only realize product operators of the form eiξ A ⊗1p, which cannot change the position state of the walker. We present a scheme to construct all possible realizations of all the product operators of the form eiξ A ⊗1p. When the coin operators are dependent on the position, we show that the translation operators on the position can not be realized via a DTQW with coin operators that are either the identity operator 1 or the Pauli operator σx.

On the mixing time in the Wang-Landau algorithm

NASA Astrophysics Data System (ADS)

Fadeeva, Marina; Shchur, Lev

2018-01-01

We present preliminary results of the investigation of the properties of the Markov random walk in the energy space generated by the Wang-Landau probability. We build transition matrix in the energy space (TMES) using the exact density of states for one-dimensional and two-dimensional Ising models. The spectral gap of TMES is inversely proportional to the mixing time of the Markov chain. We estimate numerically the dependence of the mixing time on the lattice size, and extract the mixing exponent.

Chemical scissors cut phosphorene and their novel electronic properties

NASA Astrophysics Data System (ADS)

Peng, Xihong; Wei, Qun

2015-03-01

Phosphorene, a recently fabricated two-dimensional puckered honeycomb structure of black phosphorus, showed promising properties for applications in nano-electronics. In this work, we report a chemical scissors effect on phosphorene, using first principles density-functional methods. It was found that chemical species, such as H, OH, F, and Cl, can act as scissors to cut phosphorene. Phosphorus nanochains and nanoribbons can be obtained using such chemical scissors. The scissors effect results from the strong bonding between the chemical species and phosphorus atoms. Other species such as O, S and Se fail to cut phosphorene due to their weak bonding with phosphorus. The electronic structures of the produced P-chains reveal that the hydrogenated P-chain is an insulator; however, the pristine P-chain is a one-dimensional Dirac material, in which the charge carriers are massless fermions travelling at an effective speed of light approximately 8x105 m/s. The obtained zigzag phosphorene nanoribbons show either metallic or semiconducting behaviors, depending on the treatment of the edge phosphorus atoms.

Chemical scissors cut phosphorene nanostructures

NASA Astrophysics Data System (ADS)

Peng, Xihong; Wei, Qun

2014-12-01

Phosphorene, a recently fabricated two-dimensional puckered honeycomb structure of phosphorus, showed promising properties for applications in nano-electronics. In this work, we report a chemical scissors effect on phosphorene, using first-principles method. It was found that chemical species, such as H, OH, F, and Cl, can act as scissors to cut phosphorene. Phosphorus nanochains and nanoribbons can be obtained. The scissors effect results from the strong bonding between the chemical species and phosphorus atoms. Other species such as O, S and Se fail to cut phosphorene nanostructures due to their weak bonding with phosphorus. The electronic structures of the produced P-chains reveal that the hydrogenated chain is an insulator while the pristine chain is a one-dimensional Dirac material, in which the charge carriers are massless fermions travelling at an effective speed of light ˜8 × 105 m s-1. The obtained zigzag phosphorene nanoribbons show either metallic or semiconducting behaviors, depending on the treatment of the edge phosphorus atoms.

Structural study of quasi-one-dimensional vanadium pyroxene LiVSi{sub 2}O{sub 6} single crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ishii, Yuto; Matsushita, Yoshitaka; Oda, Migaku

Single crystals of quasi-one-dimensional vanadium pyroxene LiVSi{sub 2}O{sub 6} were synthesized and the crystal structures at 293 K and 113 K were studied using X-ray diffraction experiments. We found a structural phase transition from the room-temperature crystal structure with space group C2/c to a low-temperature structure with space group P2{sub 1}/c, resulting from a rotational displacement of SiO{sub 4} tetrahedra. The temperature dependence of magnetic susceptibility shows a broad maximum around 116 K, suggesting an opening of the Haldane gap expected for one-dimensional antiferromagnets with S=1. However, an antiferromagnetic long-range order was developed below 24 K, probably caused by amore » weak inter-chain magnetic coupling in the compound. - Graphical abstract: Low temperature crystal structure of LiVSi{sub 2}O{sub 6} and an orbital arrangement within the V-O zig-zag chain along the c-axis. - Highlights: • A low temperature structure of LiVSi{sub 2}O{sub 6} was determined by single crystal X-ray diffraction measurements. • The origin of the structural transition is a rotational displacement of SiO{sub 4} tetrahedra. • The uniform orbital overlap in the V-O zigzag chain makes the system a quasi one-dimensional antiferromagnet.« less

Early stage aggregation of a coarse-grained model of polyglutamine

NASA Astrophysics Data System (ADS)

Haaga, Jason; Gunton, J. D.; Buckles, C. Nadia; Rickman, J. M.

2018-01-01

In this paper, we study the early stages of aggregation of a model of polyglutamine (polyQ) for different repeat lengths (number of glutamine amino acid groups in the chain). In particular, we use the Large-scale Atomic/Molecular Massively Parallel Simulator to study a generic coarse-grained model proposed by Bereau and Deserno. We focus on the primary nucleation mechanism involved and find that our results for the initial self-assembly process are consistent with the two-dimensional classical nucleation theory of Kashchiev and Auer. More specifically, we find that with decreasing supersaturation, the oligomer fibril (protofibril) transforms from a one-dimensional β sheet to two-, three-, and higher layer β sheets as the critical nucleus size increases. We also show that the results are consistent with several predictions of their theory, including the dependence of the critical nucleus size on the supersaturation. Our results for the time dependence of the mass aggregation are in reasonable agreement with an approximate analytical solution of the filament theory by Knowles and collaborators that corresponds to an additional secondary nucleation arising from filament fragmentation. Finally, we study the dependence of the critical nucleus size on the repeat length of polyQ. We find that for the larger length polyglutamine chain that we study, the critical nucleus is a monomer, in agreement with experiment and in contrast to the case for the smaller chain, for which the smallest critical nucleus size is four.

Dynamical ion transfer between coupled Coulomb crystals in a double-well potential.

PubMed

Klumpp, Andrea; Zampetaki, Alexandra; Schmelcher, Peter

2017-09-01

We investigate the nonequilibrium dynamics of coupled Coulomb crystals of different sizes trapped in a double well potential. The dynamics is induced by an instantaneous quench of the potential barrier separating the two crystals. Due to the intra- and intercrystal Coulomb interactions and the asymmetric population of the potential wells, we observe a complex reordering of ions within the two crystals as well as ion transfer processes from one well to the other. The study and analysis of the latter processes constitutes the main focus of this work. In particular, we examine the dependence of the observed ion transfers on the quench amplitude performing an analysis for different crystalline configurations ranging from one-dimensional ion chains via two-dimensional zigzag chains and ring structures to three-dimensional spherical structures. Such an analysis provides us with the means to extract the general principles governing the ion transfer dynamics and we gain some insight on the structural disorder caused by the quench of the barrier height.

Low temperature exciton dynamics and structural changes in perylene bisimide aggregates

NASA Astrophysics Data System (ADS)

Wolter, Steffen; Magnus Westphal, Karl; Hempel, Magdalena; Würthner, Frank; Kühn, Oliver; Lochbrunner, Stefan

2017-09-01

The temperature dependent exciton dynamics of J-aggregates formed by a perylene bisimide dye is investigated down to liquid nitrogen temperature (77 K) by femtosecond pump-probe spectroscopy. The analysis of the transient absorption data using a diffusion model for the excitons does not only reveal an overall decrease of the exciton mobility, but also a change in the dimensionality of the exciton transport at low temperatures. This change in dimensionality is further investigated by kinetic Monte Carlo simulations, identifying weakly interlinked one-dimensional aggregate chains as the most likely structure at low temperatures. This causes the exciton transport to be highly anisotropic.

Metal dependent motif transition in a self-assembled monolayer of bipyridine derivatives via coordination: An STM study.

PubMed

Wang, Yi; Yuan, Qunhui; Xu, Hongbo; Zhu, Xuefeng; Gan, Wei

2016-07-21

Low-dimensional molecular motifs with diversity developed via the on-surface chemistry are attracting growing interest for their potential in advanced nanofabrication. In this work, scanning tunneling microscopy was employed to investigate the in situ and ex situ metal coordinations between 4,4'-ditetradecyl-2,2'-bipyridine (bpy) and Zn(ii) or Cu(ii) ions at a highly oriented pyrolytic graphite (HOPG)/1-phenyloctane interface under ambient conditions. The results demonstrate that the bpy adopts a flat-lying orientation with its substituted alkyl chains in a tail-to-tail arrangement in a bpy monolayer. For the in situ coordination, the bpy/Zn(ii) and bpy/Cu(ii) complexes are aligned in edge-on fashions, wherein the bpy stands vertically on the HOPG surface and interdigitates at the alkyl chains. In the two-dimensional arrays of ex situ coordinated complexes, metal dependent motifs have been observed with Zn(ii) and Cu(ii), wherein the bipyridine moieties are parallel to the graphite surface. These results suggest that the desired on-surface coordination architectures may be achieved by the intentional selection of the metal centers.

Nonequilibrium electronic transport in a one-dimensional Mott insulator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Heidrich-Meisner, F.; Gonzalez, Ivan; Al-Hassanieh, K. A.

2010-01-01

We calculate the nonequilibrium electronic transport properties of a one-dimensional interacting chain at half filling, coupled to noninteracting leads. The interacting chain is initially in a Mott insulator state that is driven out of equilibrium by applying a strong bias voltage between the leads. For bias voltages above a certain threshold we observe the breakdown of the Mott insulator state and the establishment of a steady-state elec- tronic current through the system. Based on extensive time-dependent density-matrix renormalization-group simulations, we show that this steady-state current always has the same functional dependence on voltage, independent of the microscopic details of themore » model and we relate the value of the threshold to the Lieb-Wu gap. We frame our results in terms of the Landau-Zener dielectric breakdown picture. Finally, we also discuss the real-time evolution of the current, and characterize the current-carrying state resulting from the breakdown of the Mott insulator by computing the double occupancy, the spin structure factor, and the entanglement entropy.« less

Nonequilibrium dynamic critical scaling of the quantum Ising chain.

PubMed

Kolodrubetz, Michael; Clark, Bryan K; Huse, David A

2012-07-06

We solve for the time-dependent finite-size scaling functions of the one-dimensional transverse-field Ising chain during a linear-in-time ramp of the field through the quantum critical point. We then simulate Mott-insulating bosons in a tilted potential, an experimentally studied system in the same equilibrium universality class, and demonstrate that universality holds for the dynamics as well. We find qualitatively athermal features of the scaling functions, such as negative spin correlations, and we show that they should be robustly observable within present cold atom experiments.

Kondo necklace model in approximants of Fibonacci chains

NASA Astrophysics Data System (ADS)

Reyes, Daniel; Tarazona, H.; Cuba-Supanta, G.; Landauro, C. V.; Espinoza, R.; Quispe-Marcatoma, J.

2017-11-01

The low energy behavior of the one dimensional Kondo necklace model with structural aperiodicity is studied using a representation for the localized and conduction electron spins, in terms of local Kondo singlet and triplet operators at zero temperature. A decoupling scheme on the double time Green's functions is used to find the dispersion relation for the excitations of the system. We determine the dependence between the structural aperiodicity modulation and the spin gap in a Fibonacci approximant chain at zero temperature and in the paramagnetic side of the phase diagram.

Low-Dimensional Network Formation in Molten Sodium Carbonate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wilding, Martin C.; Wilson, Mark; Alderman, Oliver L. G.

2016-04-15

Molten carbonates are highly inviscid liquids characterized by low melting points and high solubility of rare earth elements and volatile molecules. An understanding of the structure and related properties of these intriguing liquids has been limited to date. We report the results of a study of molten sodium carbonate (Na2CO3) which combines high energy X-ray diffraction, containerless techniques and computer simulation to provide insight into the liquid structure. Total structure factors (F-x(Q)) are collected on the laser-heated carbonate spheres suspended in flowing gases of varying composition in an aerodynamic levitation furnace. The respective partial structure factor contributions to Fx(Q) aremore » obtained by performing molecular dynamics simulations treating the carbonate anions as flexible entities. The carbonate liquid structure is found to be heavily temperature-dependent. At low temperatures a low-dimensional carbonate chain network forms, at T = 1100 K for example similar to 55% of the C atoms form part of a chain. The mean chain lengths decrease as temperature is increased and as the chains become shorter the rotation of the carbonate anions becomes more rapid enhancing the diffusion of Na+ ions.« less

Two-dimensional (2D) infrared correlation study of the structural characterization of a surface immobilized polypeptide film stimulated by pH

NASA Astrophysics Data System (ADS)

Chae, Boknam; Son, Seok Ho; Kwak, Young Jun; Jung, Young Mee; Lee, Seung Woo

2016-11-01

The pH-induced structural changes to surface immobilized poly (L-glutamic acid) (PLGA) films were examined by Fourier transform infrared (FTIR) spectroscopy and two-dimensional (2D) correlation analysis. Significant spectral changes were observed in the FTIR spectra of the surface immobilized PLGA film between pH 6 and 7. The 2D correlation spectra constructed from the pH-dependent FTIR spectra of the surface immobilized PLGA films revealed the spectral changes induced by the alternations of the protonation state of the carboxylic acid group in the PLGA side chain. When the pH was increased from 6 to 8, weak spectral changes in the secondary structure of the PLGA main chain were induced by deprotonation of the carboxylic acid side group.

Spatiotemporally Resolved Acoustics in a Photoelastic Granular Material

NASA Astrophysics Data System (ADS)

Owens, Eli; Daniels, Karen

2010-03-01

In granular materials, stress transmission is manifested as force chains that propagate through the material in a branching structure. We send acoustic pulses into a two dimensional photoelastic granular material in which force chains are visible and investigate how the force chains influence the amplitude, speed, and dispersion of the sound waves. We observe particle scale dynamics using two methods, movies which provide spatiotemporally resolved measurements and accelerometers within individual grains. The movies allow us to visualize the sound's path through the material, revealing that the sound travels primarily along the force chains. Using the brightness of the photoelastic particles as a measure of the force chain strength, we observe that the sound travels both faster and at higher amplitude along the strong force chains. An exception to this trend is seen in transient force chains that only exist while the sound is closing particle contacts. We also measure the frequency dependence of the amplitude, speed, and dispersion of the sound wave.

Effective Mass Calculations for Two-dimensional Gas of Dipolar Fermions

NASA Astrophysics Data System (ADS)

Seydi, I.; Abedinpour, S. H.; Tanatar, B.

2017-06-01

We consider a two-dimensional system of ultracold dipolar fermions with dipole moments aligned in the perpendicular direction. We use the static structure factor information from Fermi-Hypernetted-Chain calculations to obtain the effective many-body dipole-dipole interaction and calculate the many-body effective mass of the system within the G0W approximation to the self-energy. A large cancellation between different contributions to the self-energy results in a weak dependence of the effective mass on the interaction strength over a large range of coupling constants.

Molecule-assisted ferromagnetic atomic chain formation

NASA Astrophysics Data System (ADS)

Kumar, Manohar; Sethu, Kiran Kumar Vidya; van Ruitenbeek, Jan M.

2015-06-01

One dimensional systems strongly enhance the quantum character of electron transport. Such systems can be realized in 5 d transition metals Au, Pt, and Ir, in the form of suspended monatomic chains between bulk leads. Atomic chains between ferromagnetic leads would open up many perspectives in the context of spin-dependent transport and spintronics, but the evidence suggests that for pure metals only the mentioned three 5 d metals are susceptible to chain formation. It has been argued that the stability of atomic chains made up from ferromagnetic metals is compromised by the same exchange interaction that produces the local moments. Here we demonstrate that magnetic atomic chains can be induced to form in break junctions under the influence of light molecules. Explicitly, we find deuterium assisted chain formation in the 3 d ferromagnetic transition metals Fe and Ni. Chain lengths up to eight atoms are formed upon stretching the ferromagnetic atomic contact in deuterium atmosphere at cryogenic temperatures. From differential conductance spectra vibronic states of D2 can be identified, confirming the presence of deuterium in the atomic chains. Shot noise spectroscopy indicates the presence of weakly spin polarized transmission channels.

Localization and delocalization of a one-dimensional system coupled with the environment

NASA Astrophysics Data System (ADS)

Zhu, Hong-Jun; Xiong, Shi-Jie

2010-03-01

We investigate several models of a one-dimensional chain coupling with surrounding atoms to elucidate disorder-induced delocalization in quantum wires, a peculiar behaviour against common wisdom. We show that the localization length is enhanced by disorder of side sites in the case of strong disorder, but in the case of weak disorder there is a plateau in this dependence. The above behaviour is the conjunct influence of the coupling to the surrounding atoms and the antiresonant effect. We also discuss different effects and their physical origin of different types of disorder in such systems. The numerical results show that coupling with the surrounding atoms can induce either the localization or delocalization effect depending on the values of parameters.

Theoretical modeling of the electronic structure and exchange interactions in a Cu(II)Pc one-dimensional chain

NASA Astrophysics Data System (ADS)

Wu, Wei; Fisher, A. J.; Harrison, N. M.

2011-07-01

We calculate the electronic structure and exchange interactions in a copper(II)phthalocyanine [Cu(II)Pc] crystal as a one-dimensional molecular chain using hybrid exchange density functional theory (DFT). In addition, the intermolecular exchange interactions are also calculated in a molecular dimer using Green’s function perturbation theory (GFPT) to illustrate the underlying physics. We find that the exchange interactions depend strongly on the stacking angle, but weakly on the sliding angle (defined in the text). The hybrid DFT calculations also provide an insight into the electronic structure of the Cu(II)Pc molecular chain and demonstrate that on-site electron correlations have a significant effect on the nature of the ground state, the band gap, and magnetic excitations. The exchange interactions predicted by our DFT calculations and GFPT calculations agree qualitatively with the recent experimental results on newly found η-Cu(II)Pc and the previous results for the α and β phases. This work provides a reliable theoretical basis for the further application of Cu(II)Pc to molecular spintronics and organic-based quantum information processing.

Novel bimetallic thiocyanate-bridged Cu(II)-Hg(II) compounds-synthesis, X-Ray studies and magnetic properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Machura, B., E-mail: basia@ich.us.edu.pl; Switlicka, A.; Zwolinski, P.

2013-01-15

Seven novel heterobimetallic Cu/Hg polymers based on thiocyanate bridges have been synthesised and characterised by means of IR, EPR, magnetic measurements and single crystal X-Ray. Three of them, [Cu(pzH){sub 4}Hg(SCN){sub 4}]{sub n} (1) [Cu(indH){sub 4}Hg(SCN){sub 4}]{sub n} (2) and [Cu(ampy){sub 2}Hg(SCN){sub 4}]{sub n} (3), have one-dimensional coordination structure. Two compounds [Cu(pzH){sub 2}Hg(SCN){sub 4}]{sub n} (4) and [Cu(abzimH)Hg(SCN){sub 4}]{sub n} (5) form two-dimensional nets, whereas the complexes [Cu(pyCN){sub 2}Hg(SCN){sub 4}]{sub n} (6) and [Cu(pyCH(OH)(OMe)){sub 2}Hg(SCN){sub 4}]{sub n} (7) are three-dimensional coordination polymers. The chains of 1 are connected by the intermolecular N-H Bullet Bullet Bullet N hydrogen bonds to the threemore » dimensional net. In 2 the N-H Bullet Bullet Bullet S hydrogen bonds link the polymeric chains to the two dimensional layer extending along crystallographic (0 0 1) plane. The polymeric chains of compound 3 are joined by the intermolecular N-H Bullet Bullet Bullet N and N-H Bullet Bullet Bullet S hydrogen bonds to the three dimensional net. The polymeric layers of 4 are connected by the intermolecular N-H Bullet Bullet Bullet N hydrogen bonds to the three dimensional net. - Graphical abstract: Novel bimetallic thiocyanate-bridged Cu(II)-Hg(II) compound-synthesis,X-Ray studies and magnetic properties. Highlights: Black-Right-Pointing-Pointer Novel heterobimetallic Cu/Hg coordination polymers were synthesised. Black-Right-Pointing-Pointer The multidimensional structures have been proved by single X-ray analysIs. Black-Right-Pointing-Pointer A variation in the crystalline architectures was observed depending on auxiliary ligands. Black-Right-Pointing-Pointer Magnetic measurements indicate weak exchange interaction between Cu(II) in the crystal lattices below 10 K.« less

Theoretical Studies of Interactions between O-Phosphorylated and Standard Amino-Acid Side-Chain Models in Water

PubMed Central

Wiśniewska, Marta; Sobolewski, Emil; Ołdziej, Stanisław; Liwo, Adam; Scheraga, Harold A.; Makowski, Mariusz

2015-01-01

Phosphorylation is a common post-translational modification of the amino-acid side chains (serine, tyrosine, and threonine) that contain hydroxyl groups. The transfer of the negatively charged phosphate group from an ATP molecule to such amino-acid side chains leads to changes in the local conformations of proteins and the pattern of interactions with other amino-acid side-chains. A convenient characteristic of the side chain–side chain interactions in the context of an aqueous environment is the potential of mean force (PMF) in water. A series of umbrella-sampling molecular dynamic (MD) simulations with the AMBER force field were carried out for pairs of O-phosphorylated serine (pSer), threonine (pThr), and tyrosine, (pTyr) with natural amino acids in a TIP3P water model as a solvent at 298 K. The weighted-histogram analysis method was used to calculate the four-dimensional potentials of mean force. The results demonstrate that the positions and depths of the contact minima and the positions and heights of the desolvation maxima, including their dependence on the relative orientation depend on the character of the interacting pairs. More distinct minima are observed for oppositely charged pairs such as, e.g., O-phosphorylated side-chains and positively charged ones, such as the side-chains of lysine and arginine. PMID:26100791

Substituent-induced effects on dimensionality in cadmium isophthalate coordination polymers containing 3-pyridylisonicotinamide

NASA Astrophysics Data System (ADS)

O'Donovan, Megan E.; Wudkewych, Megan J.; LaDuca, Robert L.

2015-08-01

Hydrothermal treatment of cadmium nitrate, a 5-substituted isophthalic acid, and 3-pyridylisonicotinamide (3-pina) resulted in three coordination polymers whose dimensionality depended critically on the nature of the aromatic ring substituent. These three new phases were characterized by single crystal X-ray diffraction. {[Cd(hip)(3-pina)(H2O)2]·2H2O}n (1, hip = 5-hydroxyisophthalate) and {[Cd(meoip)(3-pina)(H2O)2]·H2O}n (2, meoip = 5-methoxyisophthalate) both manifest simple 1-D chain structures with pendant 3-pina ligands. [Cd(mip)(3-pina)]n (3, mip = 5-methylisophthalate) possesses [Cd(mip)]n 1-D chains featuring {Cd2(OCO)2} dimeric units, linked by tethering 3-pina ligands into a non-interpenetrated 3-D 6-connected 41263 pcu network. Luminescent behavior in all cases is attributed to intra-ligand molecular orbital transitions.

Evidence for SrHo2O4 and SrDy2O4 as model J1-J2 zigzag chain materials

NASA Astrophysics Data System (ADS)

Fennell, A.; Pomjakushin, V. Y.; Uldry, A.; Delley, B.; Prévost, B.; Désilets-Benoit, A.; Bianchi, A. D.; Bewley, R. I.; Hansen, B. R.; Klimczuk, T.; Cava, R. J.; Kenzelmann, M.

2014-06-01

Neutron diffraction and inelastic spectroscopy is used to characterize the magnetic Hamiltonian of SrHo2O4 and SrDy2O4. Through a detailed computation of the crystal-field levels we find site-dependent anisotropic single-ion magnetism in both materials, and diffraction measurements show the presence of strong one-dimensional spin correlations. Our measurements indicate that competing interactions of the zigzag chain, combined with frustrated interchain interactions, play a crucial role in stabilizing spin-liquid type correlations in this series.

The rate dependent response of a bistable chain at finite temperature

NASA Astrophysics Data System (ADS)

Benichou, Itamar; Zhang, Yaojun; Dudko, Olga K.; Givli, Sefi

2016-10-01

We study the rate dependent response of a bistable chain subjected to thermal fluctuations. The study is motivated by the fact that the behavior of this model system is prototypical to a wide range of nonlinear processes in materials physics, biology and chemistry. To account for the stochastic nature of the system response, we formulate a set of governing equations for the evolution of the probability density of meta-stable configurations. Based on this approach, we calculate the behavior for a wide range of parametric values, such as rate, temperature, overall stiffness, and number of elements in the chain. Our results suggest that fundamental characteristics of the response, such as average transition stress and hysteresis, can be captured by a simple law which folds the influence of all these factors into a single non-dimensional quantity. We also show that the applicability of analytical results previously obtained for single-well systems can be extended to systems having multiple wells by proper definition of rate and of the transition stress.

Time-dependent density functional theory for open systems with a positivity-preserving decomposition scheme for environment spectral functions

NASA Astrophysics Data System (ADS)

Wang, RuLin; Zheng, Xiao; Kwok, YanHo; Xie, Hang; Chen, GuanHua; Yam, ChiYung

2015-04-01

Understanding electronic dynamics on material surfaces is fundamentally important for applications including nanoelectronics, inhomogeneous catalysis, and photovoltaics. Practical approaches based on time-dependent density functional theory for open systems have been developed to characterize the dissipative dynamics of electrons in bulk materials. The accuracy and reliability of such approaches depend critically on how the electronic structure and memory effects of surrounding material environment are accounted for. In this work, we develop a novel squared-Lorentzian decomposition scheme, which preserves the positive semi-definiteness of the environment spectral matrix. The resulting electronic dynamics is guaranteed to be both accurate and convergent even in the long-time limit. The long-time stability of electronic dynamics simulation is thus greatly improved within the current decomposition scheme. The validity and usefulness of our new approach are exemplified via two prototypical model systems: quasi-one-dimensional atomic chains and two-dimensional bilayer graphene.

Temperature-dependent layer breathing modes in two-dimensional materials

NASA Astrophysics Data System (ADS)

Maity, Indrajit; Maiti, Prabal K.; Jain, Manish

2018-04-01

Relative out-of-plane displacements of the constituent layers of two-dimensional materials give rise to unique low-frequency breathing modes. By computing the height-height correlation functions from molecular dynamics simulations, we show that the layer breathing modes (LBMs) can be mapped consistently to vibrations of a simple linear chain model. Our calculated thickness dependence of LBM frequencies for few-layer (FL) graphene and molybdenum disulfide (MoS2) are in excellent agreement with available experiments. Our results show a redshift of LBM frequency with an increase in temperature, which is a direct consequence of anharmonicities present in the interlayer interaction. We also predict the thickness and temperature dependence of LBM frequencies for FL hexagonal boron nitride. Our Rapid Communication provides a simple and efficient way to probe the interlayer interaction for layered materials and their heterostructures with the inclusion of anharmonic effects.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nekrasov, Nikita; ITEP, Moscow; Shatashvili, Samson

Supersymmetric vacua of two dimensional N = 4 gauge theories with matter, softly broken by the twisted masses down to N = 2, are shown to be in one-to-one correspondence with the eigenstates of integrable spin chain Hamiltonians. Examples include: the Heisenberg SU(2)XXX spin chain which is mapped to the two dimensional U(N) theory with fundamental hypermultiplets, the XXZ spin chain which is mapped to the analogous three dimensional super-Yang-Mills theory compactified on a circle, the XYZ spin chain and eight-vertex model which are related to the four dimensional theory compactified on T{sup 2}. A consequence of our correspondence ismore » the isomorphism of the quantum cohomology ring of various quiver varieties, such as cotangent bundles to (partial) flag varieties and the ring of quantum integrals of motion of various spin chains. The correspondence extends to any spin group, representations, boundary conditions, and inhomogeneity, it includes Sinh-Gordon and non-linear Schroedinger models as well as the dynamical spin chains like Hubbard model. Compactifications of four dimensional N = 2 theories on a two-sphere lead to the instanton-corrected Bethe equations.« less

DOS cones along atomic chains

NASA Astrophysics Data System (ADS)

Kwapiński, Tomasz

2017-03-01

The electron transport properties of a linear atomic chain are studied theoretically within the tight-binding Hamiltonian and the Green’s function method. Variations of the local density of states (DOS) along the chain are investigated. They are crucial in scanning tunnelling experiments and give important insight into the electron transport mechanism and charge distribution inside chains. It is found that depending on the chain parity the local DOS at the Fermi level can form cone-like structures (DOS cones) along the chain. The general condition for the local DOS oscillations is obtained and the linear behaviour of the local density function is confirmed analytically. DOS cones are characterized by a linear decay towards the chain which is in contrast to the propagation properties of charge density waves, end states and Friedel oscillations in one-dimensional systems. We find that DOS cones can appear due to non-resonant electron transport, the spin-orbit scattering or for chains fabricated on a substrate with localized electrons. It is also shown that for imperfect chains (e.g. with a reduced coupling strength between two neighboring sites) a diamond-like structure of the local DOS along the chain appears.

Electrical and thermal transport in the quasiatomic limit of coupled Luttinger liquids

NASA Astrophysics Data System (ADS)

Szasz, Aaron; Ilan, Roni; Moore, Joel E.

2017-02-01

We introduce a new model for quasi-one-dimensional materials, motivated by intriguing but not yet well-understood experiments that have shown two-dimensional polymer films to be promising materials for thermoelectric devices. We consider a two-dimensional material consisting of many one-dimensional systems, each treated as a Luttinger liquid, with weak (incoherent) coupling between them. This approximation of strong interactions within each one-dimensional chain and weak coupling between them is the "quasiatomic limit." We find integral expressions for the (interchain) transport coefficients, including the electrical and thermal conductivities and the thermopower, and we extract their power law dependencies on temperature. Luttinger liquid physics is manifested in a violation of the Wiedemann-Franz law; the Lorenz number is larger than the Fermi liquid value by a factor between γ2 and γ4, where γ ≥1 is a measure of the electron-electron interaction strength in the system.

A High-Dimensional, Multivariate Copula Approach to Modeling Multivariate Agricultural Price Relationships and Tail Dependencies

Treesearch

Xuan Chi; Barry Goodwin

2012-01-01

Spatial and temporal relationships among agricultural prices have been an important topic of applied research for many years. Such research is used to investigate the performance of markets and to examine linkages up and down the marketing chain. This research has empirically evaluated price linkages by using correlation and regression models and, later, linear and...

133Cs nuclear magnetic resonance study of one-dimensional fluctuations in CsH2PO4 and its ferroelectric and antiferroelectric transitions at high pressure

NASA Astrophysics Data System (ADS)

Schuele, Paul J.; Schmidt, V. Hugo

1989-02-01

Pressure and temperature effects on the one dimensional (1D) and higher-dimensionality correlations associated with the ferroelectric and antiferroelectric phase transitions in cesium dihydrogen phosphate were studied by means of the 133Cs nuclear magnetic resonance (NMR) spin-lattice relaxation time T1. We measured T1 at 6.5 MHz at temperatures down to the ferroelectric (FE) Curie point TC at 1 bar and at 1.5 and 3.0 kbar, down to the triple point Tt=124.6 K at 3.3 kbar, and down to the antiferroelectric (AFE) Néel point TN at 3.6 kbar. With decreasing temperature, T1 first decreases exponentially due to 1D fluctuations associated with the Jb interactions in disordered hydrogen-bonded chains running along b. As the temperature falls further, T1 then decreases linearly as the Jc interaction between these chains in hydrogen-bonded planes comes into play. From these results and the known pressure derivatives of TC and TN, we calculated pressure dependences for Jb, Jc, and for the interplanar interaction Ja. At 3.3 kbar Ja changes sign, so the plane stacking becomes AFE instead of FE. Above 8.9 kbar, where Jc extrapolates to zero, a new AFE phase with a checkerboard arrangement of FE b chains is predicted.

Interplay of non-Markov and internal friction effects in the barrier crossing kinetics of biopolymers: insights from an analytically solvable model.

PubMed

Makarov, Dmitrii E

2013-01-07

Conformational rearrangements in biomolecules (such as protein folding or enzyme-ligand binding) are often interpreted in terms of low-dimensional models of barrier crossing such as Kramers' theory. Dimensionality reduction, however, entails memory effects; as a result, the effective frictional drag force along the reaction coordinate nontrivially depends on the time scale of the transition. Moreover, when both solvent and "internal" friction effects are important, their interplay results in a highly nonlinear dependence of the effective friction on solvent viscosity that is not captured by common phenomenological models of barrier crossing. Here, these effects are illustrated using an analytically solvable toy model of an unstructured polymer chain involved in an inter- or intramolecular transition. The transition rate is calculated using the Grote-Hynes and Langer theories, which--unlike Kramers' theory--account for memory. The resulting effective frictional force exerted by the polymer along the reaction coordinate can be rationalized in terms of the effective number of monomers engaged in the transition. Faster transitions (relative to the polymer reconfiguration time scale) involve fewer monomers and, correspondingly, lower friction forces, because the polymer chain does not have enough time to reconfigure in response to the transition.

Confinement and Structural Changes in Vertically Aligned Dust Structures

NASA Astrophysics Data System (ADS)

Hyde, Truell

2013-10-01

In physics, confinement is known to influence collective system behavior. Examples include coulomb crystal variants such as those formed from ions or dust particles (classical), electrons in quantum dots (quantum) and the structural changes observed in vertically aligned dust particle systems formed within a glass box placed on the lower electrode of a Gaseous Electronics Conference (GEC) rf reference cell. Recent experimental studies have expanded the above to include the biological domain by showing that the stability and dynamics of proteins confined through encapsulation and enzyme molecules placed in inorganic cavities such as those found in biosensors are also directly influenced by their confinement. In this paper, the self-assembly and subsequent collective behavior of structures formed from n, charged dust particles interacting with one another and located within a glass box placed on the lower, powered electrode of a GEC rf reference cell is discussed. Self-organized formation of vertically aligned one-dimensional chains, two-dimensional zigzag structures, and three-dimensional helical structures of triangular, quadrangular, pentagonal, hexagonal, and heptagonal symmetries are shown to occur. System evolution is shown to progress from one-dimensional chain structures, through a zigzag transition to a two-dimensional, spindle like structures, and then to various three-dimensional, helical structures exhibiting various symmetries. Stable configurations are shown to be strongly dependent upon system confinement. The critical conditions for structural transitions as well as the basic symmetry exhibited by the one-, two-, and three-dimensional structures that subsequently develop will be shown to be in good agreement with molecular dynamics simulations.

Thermodynamics of a dilute XX chain in a field

DOE Office of Scientific and Technical Information (OSTI.GOV)

Timonin, P. N., E-mail: pntim@live.ru

Gapless phases in ground states of low-dimensional quantum spin systems are rather ubiquitous. Their peculiarity is a remarkable sensitivity to external perturbations due to permanent criticality of such phases manifested by a slow (power-low) decay of pair correlations and the divergence of the corresponding susceptibility. A strong influence of various defects on the properties of the system in such a phase can then be expected. Here, we consider the influence of vacancies on the thermodynamics of the simplest quantum model with a gapless phase, the isotropic spin-1/2 XX chain. The existence of the exact solution of this model gives amore » unique opportunity to describe in detail the dramatic effect of dilution on the gapless phase—the appearance of an infinite series of quantum phase transitions resulting from level crossing under the variation of a longitudinal magnetic field. We calculate the jumps in the field dependences of the ground-state longitudinal magnetization, susceptibility, entropy, and specific heat appearing at these transitions and show that they result in a highly nonlinear temperature dependence of these parameters at low T. Also, the effect of enhancement of the magnetization and longitudinal correlations in the dilute chain is established. The changes of the pair spin correlators under dilution are also analyzed. The universality of the mechanism of the quantum transition generation suggests that similar effects of dilution can also be expected in gapless phases of other low-dimensional quantum spin systems.« less

Gas-liquid phase coexistence in quasi-two-dimensional Stockmayer fluids: A molecular dynamics study.

PubMed

Ouyang, Wen-Ze; Xu, Sheng-Hua; Sun, Zhi-Wei

2011-01-07

The Maxwell construction together with molecular dynamics simulation is used to study the gas-liquid phase coexistence of quasi-two-dimensional Stockmayer fluids. The phase coexistence curves and corresponding critical points under different dipole strength are obtained, and the critical properties are calculated. We investigate the dependence of the critical point and critical properties on the dipole strength. When the dipole strength is increased, the abrupt disappearance of the gas-liquid phase coexistence in quasi-two-dimensional Stockmayer fluids is not found. However, if the dipole strength is large enough, it does lead to the formation of very long reversible chains which makes the relaxation of the system very slow and the observation of phase coexistence rather difficult or even impossible.

Three-dimensional thermocapillary flow regimes with evaporation

NASA Astrophysics Data System (ADS)

Bekezhanova, V. B.; Goncharova, O. N.

2017-10-01

A three-dimensional problem of evaporative convection in a system of the immiscible media with a common thermocapillary interface is studied. New exact solution, which is a generalization of the Ostroumov - Birikh solution of the Navier - Stokes equations in the Oberbeck - Boussinesq approximation, is presented in order to describe the joint flows of the liquid and gas - vapor mixture in an infinite channel with a rectangular cross-section. The motion occurs in the bulk force field under action of a constant longitudinal temperature gradient. The velocity components depend only on the transverse coordinates. The functions of pressure, temperature and concentration of vapor in the gas are characterized by the linear dependence on the longitudinal coordinate. In the framework of the problem statement, which takes into account diffusive mass flux through the interface and zero vapor flux at the upper boundary of the channel, the influence of the gravity and intensity of the thermal action on flow structure is studied. The original three-dimensional problem is reduced to a chain of two-dimensional problems which are solved numerically with help of modification of the method of alternating directions. Arising flows can be characterized as a translational-rotational motion, under that the symmetrical double, quadruple or sextuple vortex structures are formed. Quantity, shape and structure of the vortexes also depend on properties of the working media.

Conducting linear chains of sulphur inside carbon nanotubes

PubMed Central

Fujimori, Toshihiko; Morelos-Gómez, Aarón; Zhu, Zhen; Muramatsu, Hiroyuki; Futamura, Ryusuke; Urita, Koki; Terrones, Mauricio; Hayashi, Takuya; Endo, Morinobu; Young Hong, Sang; Chul Choi, Young; Tománek, David; Kaneko, Katsumi

2013-01-01

Despite extensive research for more than 200 years, the experimental isolation of monatomic sulphur chains, which are believed to exhibit a conducting character, has eluded scientists. Here we report the synthesis of a previously unobserved composite material of elemental sulphur, consisting of monatomic chains stabilized in the constraining volume of a carbon nanotube. This one-dimensional phase is confirmed by high-resolution transmission electron microscopy and synchrotron X-ray diffraction. Interestingly, these one-dimensional sulphur chains exhibit long domain sizes of up to 160 nm and high thermal stability (~800 K). Synchrotron X-ray diffraction shows a sharp structural transition of the one-dimensional sulphur occurring at ~450–650 K. Our observations, and corresponding electronic structure and quantum transport calculations, indicate the conducting character of the one-dimensional sulphur chains under ambient pressure. This is in stark contrast to bulk sulphur that needs ultrahigh pressures exceeding ~90 GPa to become metallic. PMID:23851903

Finite-temperature spin dynamics in a perturbed quantum critical Ising chain with an E₈ symmetry.

PubMed

Wu, Jianda; Kormos, Márton; Si, Qimiao

2014-12-12

A spectrum exhibiting E₈ symmetry is expected to arise when a small longitudinal field is introduced in the transverse-field Ising chain at its quantum critical point. Evidence for this spectrum has recently come from neutron scattering measurements in cobalt niobate, a quasi-one-dimensional Ising ferromagnet. Unlike its zero-temperature counterpart, the finite-temperature dynamics of the model has not yet been determined. We study the dynamical spin structure factor of the model at low frequencies and nonzero temperatures, using the form factor method. Its frequency dependence is singular, but differs from the diffusion form. The temperature dependence of the nuclear magnetic resonance (NMR) relaxation rate has an activated form, whose prefactor we also determine. We propose NMR experiments as a means to further test the applicability of the E₈ description for CoNb₂O₆.

High-pressure synthesis and characterization of the first cerium fluoride borate CeB{sub 2}O{sub 4}F

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hinteregger, Ernst; Wurst, Klaus; Tribus, Martina

2013-08-15

CeB{sub 2}O{sub 4}F is the first cerium fluoride borate, which is exclusively built up of one-dimensional, infinite chains of condensed trigonal-planar [BO{sub 3}]{sup 3−} groups. This new cerium fluoride borate was synthesized under high-pressure/high-temperature conditions of 0.9 GPa and 1450 °C in a Walker-type multianvil apparatus. The compound crystallizes in the orthorhombic space group Pbca (No. 61) with eight formula units and the lattice parameters a=821.63(5), b=1257.50(9), c=726.71(6) pm, V=750.84(9) Å{sup 3}, R{sub 1}=0.0698, and wR{sub 2}=0.0682 (all data). The structure exhibits a 9+1 coordinated cerium ion, one three-fold coordinated fluoride ion and a one-dimensional chain of [BO{sub 3}]{sup 3−}more » groups. Furthermore, IR spectroscopy, Electron Micro Probe Analysis and temperature-dependent X-ray powder diffraction measurements were performed. - Graphical abstract: A new rare-earth fluoride borate CeB{sub 2}O{sub 4}F could be synthesized under high-pressure/high-temperature conditions of 0.9 °GPa and 1450 °Cin a Walker-type multianvil apparatus. The crystal structure represents a new structure type in the class of rare-earth fluoride borates. The structure exhibits a 9+1 coordinated cerium ion, one three-fold coordinated fluoride ion and a one-dimensional chain of [BO{sub 3}]{sup 3−} groups. A closer view on the ac-plane shows an interesting wave-like modulation of the borate chains. Highlights: • CeB{sub 2}O{sub 4}F is the first fluoride borate exclusively built up of one-dimensional, infinite chains of condensed trigonal-planar [BO{sub 3}]{sup 3−} groups. • CeB{sub 2}O{sub 4}F is the first cerium fluoride borate. • High-pressure conditions were necessary to synthesize CeB{sub 2}O{sub 4}F.« less

Revisiting 2D Lattice Based Spin Flip-Flop Ising Model: Magnetic Properties of a Thin Film and Its Temperature Dependence

ERIC Educational Resources Information Center

Singh, Satya Pal

2014-01-01

This paper presents a brief review of Ising's work done in 1925 for one dimensional spin chain with periodic boundary condition. Ising observed that no phase transition occurred at finite temperature in one dimension. He erroneously generalized his views in higher dimensions but that was not true. In 1941 Kramer and Wannier obtained…

Anisotropic magnetic interactions and spin dynamics in the spin-chain compound Cu (py) 2Br2 : An experimental and theoretical study

NASA Astrophysics Data System (ADS)

Zeisner, J.; Brockmann, M.; Zimmermann, S.; Weiße, A.; Thede, M.; Ressouche, E.; Povarov, K. Yu.; Zheludev, A.; Klümper, A.; Büchner, B.; Kataev, V.; Göhmann, F.

2017-07-01

We compare theoretical results for electron spin resonance (ESR) properties of the Heisenberg-Ising Hamiltonian with ESR experiments on the quasi-one-dimensional magnet Cu (py) 2Br2 (CPB). Our measurements were performed over a wide frequency and temperature range giving insight into the spin dynamics, spin structure, and magnetic anisotropy of this compound. By analyzing the angular dependence of ESR parameters (resonance shift and linewidth) at room temperature, we show that the two weakly coupled inequivalent spin-chain types inside the compound are well described by Heisenberg-Ising chains with their magnetic anisotropy axes perpendicular to the chain direction and almost perpendicular to each other. We further determine the full g tensor from these data. In addition, the angular dependence of the linewidth at high temperatures gives us access to the exponent of the algebraic decay of a dynamical correlation function of the isotropic Heisenberg chain. From the temperature dependence of static susceptibilities, we extract the strength of the exchange coupling (J /kB=52.0 K ) and the anisotropy parameter (δ ≈-0.02 ) of the model Hamiltonian. An independent compatible value of δ is obtained by comparing the exact prediction for the resonance shift at low temperatures with high-frequency ESR data recorded at 4 K . The spin structure in the ordered state implied by the two (almost) perpendicular anisotropy axes is in accordance with the propagation vector determined from neutron scattering experiments. In addition to undoped samples, we study the impact of partial substitution of Br by Cl ions on spin dynamics. From the dependence of the ESR linewidth on the doping level, we infer an effective decoupling of the anisotropic component J δ from the isotropic exchange J in these systems.

Flux-vector splitting algorithm for chain-rule conservation-law form

NASA Technical Reports Server (NTRS)

Shih, T. I.-P.; Nguyen, H. L.; Willis, E. A.; Steinthorsson, E.; Li, Z.

1991-01-01

A flux-vector splitting algorithm with Newton-Raphson iteration was developed for the 'full compressible' Navier-Stokes equations cast in chain-rule conservation-law form. The algorithm is intended for problems with deforming spatial domains and for problems whose governing equations cannot be cast in strong conservation-law form. The usefulness of the algorithm for such problems was demonstrated by applying it to analyze the unsteady, two- and three-dimensional flows inside one combustion chamber of a Wankel engine under nonfiring conditions. Solutions were obtained to examine the algorithm in terms of conservation error, robustness, and ability to handle complex flows on time-dependent grid systems.

Doping of the step-edge Si chain: Ag on a Si(557)-Au surface

NASA Astrophysics Data System (ADS)

Krawiec, M.; Jałochowski, M.

2010-11-01

Structural and electronic properties of monatomic Ag chains on the Au-induced, highly ordered Si(557) surface are investigated by scanning tunneling microscopy (STM)/spectroscopy and first-principles density functional theory (DFT) calculations. The STM topography data show that a small amount of Ag (0.25 ML) very weakly modifies the one-dimensional structure induced by Au atoms. However, the bias-dependent STM topography and spectroscopy point to the importance of the electronic effects in this system, which are further corroborated by the DFT calculations. The obtained results suggest that Ag atoms act as electron donors leaving the geometry of the surface almost unchanged.

Heat capacity of xenon adsorbed on nanobundle grooves

NASA Astrophysics Data System (ADS)

Chishko, K. A.; Sokolova, E. S.

2016-02-01

A model of a one-dimensional nonideal gas in an external transverse force field is used to interpret the experimentally observed thermodynamic properties of xenon deposited in grooves on the surface of carbon nanobundles. A nonideal gas model with pairwise interactions is not entirely adequate for describing dense adsorbates (at low temperatures), but makes it easy to account for the exchange of particles between the 1D adsorbate and the 3D atmosphere, which is an important factor at intermediate (on the order of 35 K for xenon) and, especially, high (˜100 K) temperatures. In this paper, we examine a 1D real gas taking only the one-dimensional Lennard-Jones interaction into account, but under exact equilibrium with respect to the number of particles between the 1D adsorbate and the 3D atmosphere of the measurement cell. The low-temperature branch of the specific heat is fitted independently by an elastic chain model so as to obtain the best agreement between theory and experiment over the widest possible region, beginning at zero temperature. The gas approximation sets in after temperatures for which the phonon specific heat of the chain essentially transforms to a one-dimensional equipartition law. Here the basic parameters of both models can be chosen so that the heat capacity C(T) of the chain transforms essentially continuously into the corresponding curve for the gas approximation. Thus, it can be expected that an adequate interpretation of the real temperature dependences of the specific heat of low-dimensionality atomic adsorbates can be obtained through a reasonable combination of the phonon and gas approximations. The main parameters of the gas approximation (such as the desorption energy) obtained by fitting the theory to experiments on the specific heat of xenon correlate well with published data.

Weighted Distance Functions Improve Analysis of High-Dimensional Data: Application to Molecular Dynamics Simulations.

PubMed

Blöchliger, Nicolas; Caflisch, Amedeo; Vitalis, Andreas

2015-11-10

Data mining techniques depend strongly on how the data are represented and how distance between samples is measured. High-dimensional data often contain a large number of irrelevant dimensions (features) for a given query. These features act as noise and obfuscate relevant information. Unsupervised approaches to mine such data require distance measures that can account for feature relevance. Molecular dynamics simulations produce high-dimensional data sets describing molecules observed in time. Here, we propose to globally or locally weight simulation features based on effective rates. This emphasizes, in a data-driven manner, slow degrees of freedom that often report on the metastable states sampled by the molecular system. We couple this idea to several unsupervised learning protocols. Our approach unmasks slow side chain dynamics within the native state of a miniprotein and reveals additional metastable conformations of a protein. The approach can be combined with most algorithms for clustering or dimensionality reduction.

On an adaptive preconditioned Crank-Nicolson MCMC algorithm for infinite dimensional Bayesian inference

NASA Astrophysics Data System (ADS)

Hu, Zixi; Yao, Zhewei; Li, Jinglai

2017-03-01

Many scientific and engineering problems require to perform Bayesian inference for unknowns of infinite dimension. In such problems, many standard Markov Chain Monte Carlo (MCMC) algorithms become arbitrary slow under the mesh refinement, which is referred to as being dimension dependent. To this end, a family of dimensional independent MCMC algorithms, known as the preconditioned Crank-Nicolson (pCN) methods, were proposed to sample the infinite dimensional parameters. In this work we develop an adaptive version of the pCN algorithm, where the covariance operator of the proposal distribution is adjusted based on sampling history to improve the simulation efficiency. We show that the proposed algorithm satisfies an important ergodicity condition under some mild assumptions. Finally we provide numerical examples to demonstrate the performance of the proposed method.

Anomalous quantum heat transport in a one-dimensional harmonic chain with random couplings.

PubMed

Yan, Yonghong; Zhao, Hui

2012-07-11

We investigate quantum heat transport in a one-dimensional harmonic system with random couplings. In the presence of randomness, phonon modes may normally be classified as ballistic, diffusive or localized. We show that these modes can roughly be characterized by the local nearest-neighbor level spacing distribution, similarly to their electronic counterparts. We also show that the thermal conductance G(th) through the system decays rapidly with the system size (G(th) ∼ L(-α)). The exponent α strongly depends on the system size and can change from α < 1 to α > 1 with increasing system size, indicating that the system undergoes a transition from a heat conductor to a heat insulator. This result could be useful in thermal control of low-dimensional systems.

Surface vibrational structure at alkane liquid/vapor interfaces

NASA Astrophysics Data System (ADS)

Esenturk, Okan; Walker, Robert A.

2006-11-01

Broadband vibrational sum frequency spectroscopy (VSFS) has been used to examine the surface structure of alkane liquid/vapor interfaces. The alkanes range in length from n-nonane (C9H20) to n-heptadecane (C17H36), and all liquids except heptadecane are studied at temperatures well above their bulk (and surface) freezing temperatures. Intensities of vibrational bands in the CH stretching region acquired under different polarization conditions show systematic, chain length dependent changes. Data provide clear evidence of methyl group segregation at the liquid/vapor interface, but two different models of alkane chain structure can predict chain length dependent changes in band intensities. Each model leads to a different interpretation of the extent to which different chain segments contribute to the anisotropic interfacial region. One model postulates that changes in vibrational band intensities arise solely from a reduced surface coverage of methyl groups as alkane chain length increases. The additional methylene groups at the surface must be randomly distributed and make no net contribution to the observed VSF spectra. The second model considers a simple statistical distribution of methyl and methylene groups populating a three dimensional, interfacial lattice. This statistical picture implies that the VSF signal arises from a region extending several functional groups into the bulk liquid, and that the growing fraction of methylene groups in longer chain alkanes bears responsibility for the observed spectral changes. The data and resulting interpretations provide clear benchmarks for emerging theories of molecular structure and organization at liquid surfaces, especially for liquids lacking strong polar ordering.

Superdiffusive transport and energy localization in disordered granular crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martinez, Alejandro J.; Kevrekidis, Panagiotis G.; Porter, Mason A.

We study the spreading of initially localized excitations in one-dimensional disordered granular crystals. We thereby investigate localization phenomena in strongly nonlinear systems, which we demonstrate to be fundamentally different from localization in linear and weakly nonlinear systems. We conduct a thorough comparison of wave dynamics in chains with three different types of disorder: an uncorrelated (Anderson-like) disorder and two types of correlated disorders (which are produced by random dimer arrangements), and for two families of initial conditions: displacement perturbations and velocity perturbations. We find for strongly precompressed (i.e., weakly nonlinear) chains that the dynamics strongly depends on the initial condition.more » Furthermore, for displacement perturbations, the long-time asymptotic behavior of the second moment m ~2 has oscillations that depend on the type of disorder, with a complex trend that is markedly different from a power law and which is particularly evident for an Anderson-like disorder.« less

Superdiffusive transport and energy localization in disordered granular crystals

DOE PAGES

Martinez, Alejandro J.; Kevrekidis, Panagiotis G.; Porter, Mason A.

2016-02-12

We study the spreading of initially localized excitations in one-dimensional disordered granular crystals. We thereby investigate localization phenomena in strongly nonlinear systems, which we demonstrate to be fundamentally different from localization in linear and weakly nonlinear systems. We conduct a thorough comparison of wave dynamics in chains with three different types of disorder: an uncorrelated (Anderson-like) disorder and two types of correlated disorders (which are produced by random dimer arrangements), and for two families of initial conditions: displacement perturbations and velocity perturbations. We find for strongly precompressed (i.e., weakly nonlinear) chains that the dynamics strongly depends on the initial condition.more » Furthermore, for displacement perturbations, the long-time asymptotic behavior of the second moment m ~2 has oscillations that depend on the type of disorder, with a complex trend that is markedly different from a power law and which is particularly evident for an Anderson-like disorder.« less

A new antibacterial silver(I) complex incorporating 2,5-dimethylpyrazine and the anti-inflammatory diclofenac.

PubMed

Hamamci Alisir, Sevim; Dege, Necmi

2016-12-01

Ag I -containing coordination complexes have attracted attention because of their photoluminescence properties and antimicrobial activities and, in principle, these properties depend on the nature of the structural topologies. A novel two-dimensional silver(I) complex with the anti-inflammatory diclofenac molecule, namely bis{μ-2-[2-(2,6-dichloroanilino)phenyl]acetato-κ 3 O,O':O}bis(μ-2,5-dimethylpyrazine-κ 2 N:N')silver(I), [Ag 2 (C 14 H 10 Cl 2 NO 2 ) 2 (C 6 H 8 N 2 )] n , (I), has been synthesized and characterized by single-crystal X-ray diffraction, revealing that the Ag I ions are chelated by the carboxylate groups of the anionic 2-[2-(2,6-dichloroanilino)phenyl]acetate (dicl) ligand in a μ 3 -η 1 :η 2 coordination mode. Each dicl ligand links three Ag I atoms to generate a one-dimensional infinite chain. Adjacent chains are connected through 2,5-dimethylpyrazine (dmpyz) ligands to form a two-dimensional layer structure parallel to the crystallographic bc plane. The layers are further connected by C-H...π interactions to generate a three-dimensional supramolecular structure. Additionally, the most striking feature is that the structure contains an intramolecular C-H ...Ag anagostic interaction. Furthermore, the title complex has been tested for its in vitro antibacterial activity and is determined to be highly effective on the studied microorganisms.

Momentum Dependence of Charge Excitations in YBa2Cu3O7-δ and Nd2-xCexCuO4

NASA Astrophysics Data System (ADS)

Ishii, Kenji

2006-03-01

Resonant inelastic x-ray scattering (RIXS) studies at Cu K-edge on high-Tc superconducting cuprates, YBa2Cu3O7-δ and Nd2-xCexCuO4 are presented. The superconductivity occurs in the vicinity of the Mott insulating state and it is important to clarify the nature of the Mott gap and its doping dependence. Because RIXS has an advantage that we can measure charge excitation in a wide energy-momentum space, it gives a unique opportunity to study the electronic structure of materials. We apply this technique to high-Tc superconducting cuprates. In particular the electronic structure of strongly correlated metals is in the focus of our RIXS study. The experiments were performed at BL11XU of SPring-8, Japan, where a specially designed spectrometer for inelastic x-ray scattering is installed. In optimally doped YBa2Cu3O7-δ, anisotropic spectra are observed in the ab plane of a twin-free crystal. The Mott gap excitation from the one-dimensional CuO chain is enhanced at 2 eV near the zone boundary of the chain direction, while the excitation from the CuO2 plane is broad at 1.5-4 eV and almost independent of momentum. Theoretical calculation based on the one-dimensional and two-dimensional Hubbard model reproduces the observed features in the RIXS spectra when smaller values of the on-site Coulomb energy of the chain than that of the plane are assumed. This means that the charge transfer gap of the chain is smaller than that of the plane. On the other hand, both interband excitation across the Mott gap and intraband excitation in the upper Hubbard band are observed in the electron-doped Nd2-xCexCuO4. The intensity of the interband excitation is concentrated at ˜ 2 eV near the zone boundary while a dispersion relation with a momentum-dependent width emerges in the intraband excitation. The author would like to acknowledge to his collaborators, K. Tsutsui, Y. Endoh, T. Tohyama, K. Kuzushita, T. Inami, K. Ohwada, M. Hoesch, M. Tsubota, Y. Murakami, J. Mizuki, S. Maekawa, T. Masui, S. Tajima, and K. Yamada. The crystal growth of YBa2Cu3O7-δ was supported by the New Energy and Industrial Technology Development Organization (NEDO) as the Collaborative Research and Development of Fundamental Technologies for Superconductivity Applications.

Thermodynamics of anisotropic antiferromagnetic Heisenberg chain in the presence of longitudinal magnetic field

NASA Astrophysics Data System (ADS)

Rezania, H.

2018-07-01

We have addressed the specific heat and magnetization of one dimensional spin-1/2 anisotropic antiferromagnetic Heisenberg chain at finite magnetic field. We have investigated the thermodynamic properties by means of excitation spectrum in terms of a hard core Bosonic representation. The effect of in-plane anisotropy thermodynamic properties has also been studied via the Bosonic model by Green's function approach. This anisotropy is considered for exchange constants that couple spin components perpendicular to magnetic field direction. We have found the temperature dependence of the specific heat and longitudinal magnetization in the gapped field induced spin-polarized phase for various magnetic fields and anisotropy parameters. Furthermore we have studied the magnetic field dependence of specific heat and magnetization for various anisotropy parameters. Our results show temperature dependence of specific heat includes a peak so that its temperature position goes to higher temperature with increase of magnetic field. We have found the magnetic field dependence of specific heat shows a monotonic decreasing behavior for various magnetic fields due to increase of energy gap in the excitation spectrum. Also we have studied the temperature dependence of magnetization for different magnetic fields and various anisotropy parameters.

Calculations of critical micelle concentration by dissipative particle dynamics simulations: the role of chain rigidity.

PubMed

Lee, Ming-Tsung; Vishnyakov, Aleksey; Neimark, Alexander V

2013-09-05

Micelle formation in surfactant solutions is a self-assembly process governed by complex interplay of solvent-mediated interactions between hydrophilic and hydrophobic groups, which are commonly called heads and tails. However, the head-tail repulsion is not the only factor affecting the micelle formation. For the first time, we present a systematic study of the effect of chain rigidity on critical micelle concentration and micelle size, which is performed with the dissipative particle dynamics simulation method. Rigidity of the coarse-grained surfactant molecule was controlled by the harmonic bonds set between the second-neighbor beads. Compared to flexible molecules with the nearest-neighbor bonds being the only type of bonded interactions, rigid molecules exhibited a lower critical micelle concentration and formed larger and better-defined micelles. By varying the strength of head-tail repulsion and the chain rigidity, we constructed two-dimensional diagrams presenting how the critical micelle concentration and aggregation number depend on these parameters. We found that the solutions of flexible and rigid molecules that exhibited approximately the same critical micelle concentration could differ substantially in the micelle size and shape depending on the chain rigidity. With the increase of surfactant concentration, primary micelles of more rigid molecules were found less keen to agglomeration and formation of nonspherical aggregates characteristic of flexible molecules.

Spin-dependent analysis of two-dimensional electron liquids

NASA Astrophysics Data System (ADS)

Bulutay, C.; Tanatar, B.

2002-05-01

Two-dimensional electron liquid (2D EL) at full Fermi degeneracy is revisited, giving special attention to the spin-polarization effects. First, we extend the recently proposed classical-map hypernetted-chain (CHNC) technique to the 2D EL, while preserving the simplicity of the original proposal. An efficient implementation of CHNC is given utilizing Lado's quadrature expressions for the isotropic Fourier transforms. Our results indicate that the paramagnetic phase stays to be the ground state until the Wigner crystallization density, even though the energy separation with the ferromagnetic and other partially polarized states become minute. We analyze compressibility and spin stiffness variations with respect to density and spin polarization, the latter being overlooked until now. Spin-dependent static structure factor and pair-distribution functions are computed; agreement with the available quantum Monte Carlo data persists even in the strong-coupling regime of the 2D EL.

Band dependence of charge density wave in quasi-one-dimensional Ta2NiSe7 probed by orbital magnetoresistance

NASA Astrophysics Data System (ADS)

He, Jiaming; Zhang, Yiran; Wen, Libin; Yang, Yusen; Liu, Jinyu; Wu, Yueshen; Lian, Hailong; Xing, Hui; Wang, Shun; Mao, Zhiqiang; Liu, Ying

2017-07-01

Ta2NiSe7 is a quasi-one-dimensional (quasi-1D) transition-metal chalcogenide with Ta and Ni chain structures. An incommensurate charge-density wave (CDW) in this quasi-1D structure was well studied previously using tunnelling spectrum, X-ray, and electron diffraction, whereas its transport property and the relation to the underlying electronic states remain to be explored. Here, we report our results of the magnetoresistance (MR) on Ta2NiSe7. A breakdown of Kohler's rule is found upon entering the CDW state. Concomitantly, a clear change in curvature in the field dependence of MR is observed. We show that the curvature change is well described by the two-band orbital MR, with the hole density being strongly suppressed in the CDW state, indicating that the p orbitals from Se atoms dominate the change in transport through CDW transition.

Fundamentals of poly(lactic acid) microstructure, crystallization behavior, and properties

NASA Astrophysics Data System (ADS)

Kang, Shuhui

Poly(lactic acid) is an environmentally-benign biodegradable and sustainable thermoplastic material, which has found broad applications as food packaging films and as non-woven fibers. The crystallization and deformation mechanisms of the polymer are largely determined by the distribution of conformation and configuration. Knowledge of these mechanisms is needed to understand the mechanical and thermal properties on which processing conditions mainly depend. In conjunction with laser light scattering, Raman spectroscopy and normal coordinate analysis are used in this thesis to elucidate these properties. Vibrational spectroscopic theory, Flory's rotational isomeric state (RIS) theory, Gaussian chain statistics and statistical mechanics are used to relate experimental data to molecular chain structure. A refined RIS model is proposed, chain rigidity recalculated and chain statistics discussed. A Raman spectroscopic characterization method for crystalline and amorphous phase orientation has been developed. A shrinkage model is also proposed to interpret the dimensional stability for fibers and uni- or biaxially stretched films. A study of stereocomplexation formed by poly(l-lactic acid) and poly(d-lactic acid) is also presented.

Biomimetic peptoid polymers

DOEpatents

Zuckermann, Ronald N.; Chu, Tammy K.; Nam, Ki Tae

2015-07-07

The present invention provides for novel peptoid oligomers that are capable of self-assembling into two-dimensional sheet structures. The peptoid oligomers can have alternately hydrophilic or polar side-chains and hydrophobic or apolar side-chains. The peptoid oligomers, and the two-dimensional sheet structures, can be applied to biological applications where the peptoid plays a role as a biological scaffold or building block. Also, the two-dimensional sheet structures of the present invention can be used as two-dimensional nanostructures in device applications.

Baxter operators and Hamiltonians for "nearly all" integrable closed gl(n) spin chains

NASA Astrophysics Data System (ADS)

Frassek, Rouven; Łukowski, Tomasz; Meneghelli, Carlo; Staudacher, Matthias

2013-09-01

We continue our systematic construction of Baxter Q-operators for spin chains, which is based on certain degenerate solutions of the Yang-Baxter equation. Here we generalize our approach from the fundamental representation of gl(n) to generic finite-dimensional representations in quantum space. The results equally apply to non-compact representations of highest or lowest weight type. We furthermore fill an apparent gap in the literature, and provide the nearest-neighbor Hamiltonians of the spin chains in question for all cases where the gl(n) representations are described by rectangular Young diagrams, as well as for their infinite-dimensional generalizations. They take the form of digamma functions depending on operator-valued shifted weights. We believe that this condition follows from [R0,I,Jba]=0, [R0,I,Jb˙a˙]=0, [R0,I,Jbc˙Jc˙a]=0, which are specializations, respectively, of the last equation in (2.14), (2.16) and (2.19) in the case of minimal representations. Clearly R0,I can be considered as a function of the Casimir operators of gl(n) as well. These are just constants in a given irreducible representation and will not enter the discussion regarding the determination of R0,I.

Exact results in the large system size limit for the dynamics of the chemical master equation, a one dimensional chain of equations.

PubMed

Martirosyan, A; Saakian, David B

2011-08-01

We apply the Hamilton-Jacobi equation (HJE) formalism to solve the dynamics of the chemical master equation (CME). We found exact analytical expressions (in large system-size limit) for the probability distribution, including explicit expression for the dynamics of variance of distribution. We also give the solution for some simple cases of the model with time-dependent rates. We derived the results of the Van Kampen method from the HJE approach using a special ansatz. Using the Van Kampen method, we give a system of ordinary differential equations (ODEs) to define the variance in a two-dimensional case. We performed numerics for the CME with stationary noise. We give analytical criteria for the disappearance of bistability in the case of stationary noise in one-dimensional CMEs.

Optimal dephasing for ballistic energy transfer in disordered linear chains

NASA Astrophysics Data System (ADS)

Zhang, Yang; Celardo, G. Luca; Borgonovi, Fausto; Kaplan, Lev

2017-11-01

We study the interplay between dephasing, disorder, and coupling to a sink on transport efficiency in a one-dimensional chain of finite length N , and in particular the beneficial or detrimental effect of dephasing on transport. The excitation moves along the chain by coherent nearest-neighbor hopping Ω , under the action of static disorder W and dephasing γ . The last site is coupled to an external acceptor system (sink), where the excitation can be trapped with a rate Γtrap. While it is known that dephasing can help transport in the localized regime, here we show that dephasing can enhance energy transfer even in the ballistic regime. Specifically, in the localized regime we recover previous results, where the optimal dephasing is independent of the chain length and proportional to W or W2/Ω . In the ballistic regime, the optimal dephasing decreases as 1 /N or 1 /√{N } , respectively, for weak and moderate static disorder. When focusing on the excitation starting at the beginning of the chain, dephasing can help excitation transfer only above a critical value of disorder Wcr, which strongly depends on the sink coupling strength Γtrap. Analytic solutions are obtained for short chains.

Magnetic Spin Correlations in the One-dimensional Frustrated Spin-chain System Ca3Co2O6

NASA Astrophysics Data System (ADS)

Månsson, M.; Sugiyama, J.; Roessli, B.; Hitti, B.; Ikedo, Y.; Zivkovic, I.; Nozaki, H.; Harada, M.; Sassa, Y.; Andreica, D.; Goko, T.; Amato, A.; Ofer, O.; Ansaldo, E. J.; Brewer, J. H.; Chow, K. H.; Yi, H. T.; Cheong, S.-W.; Prsa, K.

In this work we present a combination of zero-field and high transverse-field muon spin rotation/relaxation (μ+SR) measurements. The current μ+SR Knight-shift measurements clearly shows that Ca3Co2O6 display strong spin correlations even at room-temperature. Further, several anomalies in the temperature dependent data are proposed to be connected to the onset of a quasi-one-dimensional (Q1D) ferrimagnetic order. Further, we suggest that in the low-temperature regime, the Q1D ferrimagnetic order co-exist within a long-range antiferromagnetic phase, which has been confirmed by our recent neutron scattering studies.

Evolution of three-dimensional relativistic current sheets and development of self-generated turbulence

NASA Astrophysics Data System (ADS)

Takamoto, M.

2018-05-01

In this paper, the temporal evolution of three-dimensional relativistic current sheets in Poynting-dominated plasma is studied for the first time. Over the past few decades, a lot of efforts have been conducted on studying the evolution of current sheets in two-dimensional space, and concluded that sufficiently long current sheets always evolve into the so-called plasmoid chain, which provides a fast reconnection rate independent of its resistivity. However, it is suspected that plasmoid chain can exist only in the case of two-dimensional approximation, and would show transition to turbulence in three-dimensional space. We performed three-dimensional numerical simulation of relativistic current sheet using resistive relativistic magnetohydrodynamic approximation. The results showed that the three-dimensional current sheets evolve not into plasmoid chain but turbulence. The resulting reconnection rate is 0.004, which is much smaller than that of plasmoid chain. The energy conversion from magnetic field to kinetic energy of turbulence is just 0.01 per cent, which is much smaller than typical non-relativistic cases. Using the energy principle, we also showed that the plasmoid is always unstable for a displacement in the opposite direction to its acceleration, probably interchange-type instability, and this always results in seeds of turbulence behind the plasmoids. Finally, the temperature distribution along the sheet is discussed, and it is found that the sheet is less active than plasmoid chain. Our finding can be applied for many high-energy astrophysical phenomena, and can provide a basic model of the general current sheet in Poynting-dominated plasma.

Disorder from order among anisotropic next-nearest-neighbor Ising spin chains in SrHo 2O 4

DOE PAGES

Wen, J. -J.; Tian, W.; Garlea, V. O.; ...

2015-02-26

In this study, we describe why Ising spin chains with competing interactions in SrHo 2O 4 segregate into ordered and disordered ensembles at low temperatures (T). Using elastic neutron scattering, magnetization, and specific heat measurements, the two distinct spin chains are inferred to have Néel (↑↓↑↓) and double-Néel (↑↑↓↓) ground states, respectively. Below T N = 0.68(2)K, the Néel chains develop three-dimensional long range order (LRO), which arrests further thermal equilibration of the double-Néel chains so they remain in a disordered incommensurate state for T below T S = 0.52(2)K. SrHo 2O 4 distills an important feature of incommensurate lowmore » dimensional magnetism: kinetically trapped topological defects in a quasi–d–dimensional spin system can preclude order in d + 1 dimensions.« less

The potentials and challenges of electron microscopy in the study of atomic chains

NASA Astrophysics Data System (ADS)

Banhart, Florian; Torre, Alessandro La; Romdhane, Ferdaous Ben; Cretu, Ovidiu

2017-04-01

The article is a brief review on the potential of transmission electron microscopy (TEM) in the investigation of atom chains which are the paradigm of a strictly one-dimensional material. After the progress of TEM in the study of new two-dimensional materials, microscopy of free-standing one-dimensional structures is a new challenge with its inherent potentials and difficulties. In-situ experiments in the TEM allowed, for the first time, to generate isolated atomic chains consisting of metals, carbon or boron nitride. Besides having delivered a solid proof for the existence of atomic chains, in-situ TEM studies also enabled us to measure the electrical properties of these fundamental linear structures. While ballistic quantum conductivity is observed in chains of metal atoms, electrical transport in chains of sp1-hybridized carbon is limited by resonant states and reflections at the contacts. Although substantial progress has been made in recent TEM studies of atom chains, fundamental questions have to be answered, concerning the structural stability of the chains, bonding states at the contacts, and the suitability for applications in nanotechnology. Contribution to the topical issue "The 16th European Microscopy Congress (EMC 2016)", edited by Richard Brydson and Pascale Bayle-Guillemaud

Structure-guided investigation of lipopolysaccharide O-antigen chain length regulators reveals regions critical for modal length control.

PubMed

Kalynych, Sergei; Ruan, Xiang; Valvano, Miguel A; Cygler, Miroslaw

2011-08-01

The O-antigen component of the lipopolysaccharide (LPS) represents a population of polysaccharide molecules with nonrandom (modal) chain length distribution. The number of the repeat O units in each individual O-antigen polymer depends on the Wzz chain length regulator, an inner membrane protein belonging to the polysaccharide copolymerase (PCP) family. Different Wzz proteins confer vastly different ranges of modal lengths (4 to >100 repeat units), despite having remarkably conserved structural folds. The molecular mechanism responsible for the selective preference for a certain number of O units is unknown. Guided by the three-dimensional structures of PCPs, we constructed a panel of chimeric molecules containing parts of two closely related Wzz proteins from Salmonella enterica and Shigella flexneri which confer different O-antigen chain length distributions. Analysis of the O-antigen length distribution imparted by each chimera revealed the region spanning amino acids 67 to 95 (region 67 to 95), region 200 to 255, and region 269 to 274 as primarily affecting the length distribution. We also showed that there is no synergy between these regions. In particular, region 269 to 274 also influenced chain length distribution mediated by two distantly related PCPs, WzzB and FepE. Furthermore, from the 3 regions uncovered in this study, region 269 to 274 appeared to be critical for the stability of the oligomeric form of Wzz, as determined by cross-linking experiments. Together, our data suggest that chain length determination depends on regions that likely contribute to stabilize a supramolecular complex.

Simple Physics-Based Analytical Formulas for the Potentials of Mean Force of the Interaction of Amino Acid Side Chains in Water. VII. Charged-Hydrophobic/Polar and Polar-Hydrophobic/Polar Side Chains.

PubMed

Makowski, Mariusz; Liwo, Adam; Scheraga, Harold A

2017-01-19

The physics-based potentials of side-chain-side-chain interactions corresponding to pairs composed of charged and polar, polar and polar, charged and hydrophobic, and hydrophobic and hydrophobic side chains have been determined. A total of 144 four-dimensional potentials of mean force (PMFs) of all possible pairs of molecules modeling these pairs were determined by umbrella-sampling molecular dynamics simulations in explicit water as functions of distance and orientation, and the analytical expressions were then fitted to the PMFs. Depending on the type of interacting sites, the analytical approximation to the PMF is a sum of terms corresponding to van der Waals interactions and cavity-creation involving the nonpolar sections of the side chains and van der Waals, cavity-creation, and electrostatic (charge-dipole or dipole-dipole) interaction energies and polarization energies involving the charged or polar sections of the side chains. The model used in this work reproduces all features of the interacting pairs. The UNited RESidue force field with the new side-chain-side-chain interaction potentials was preliminarily tested with the N-terminal part of the B-domain of staphylococcal protein A (PDBL 1BDD ; a three-α-helix bundle) and UPF0291 protein YnzC from Bacillus subtilis (PDB: 2HEP ; an α-helical hairpin).

Crystallization in melts of short, semiflexible hard polymer chains: An interplay of entropies and dimensions

NASA Astrophysics Data System (ADS)

Shakirov, T.; Paul, W.

2018-04-01

What is the thermodynamic driving force for the crystallization of melts of semiflexible polymers? We try to answer this question by employing stochastic approximation Monte Carlo simulations to obtain the complete thermodynamic equilibrium information for a melt of short, semiflexible polymer chains with purely repulsive nonbonded interactions. The thermodynamics is obtained based on the density of states of our coarse-grained model, which varies by up to 5600 orders of magnitude. We show that our polymer melt undergoes a first-order crystallization transition upon increasing the chain stiffness at fixed density. This crystallization can be understood by the interplay of the maximization of different entropy contributions in different spatial dimensions. At sufficient stiffness and density, the three-dimensional orientational interactions drive the orientational ordering transition, which is accompanied by a two-dimensional translational ordering transition in the plane perpendicular to the chains resulting in a hexagonal crystal structure. While the three-dimensional ordering can be understood in terms of Onsager theory, the two-dimensional transition can be understood in terms of the liquid-hexatic transition of hard disks. Due to the domination of lateral two-dimensional translational entropy over the one-dimensional translational entropy connected with columnar displacements, the chains form a lamellar phase. Based on this physical understanding, orientational ordering and translational ordering should be separable for polymer melts. A phenomenological theory based on this understanding predicts a qualitative phase diagram as a function of volume fraction and stiffness in good agreement with results from the literature.

A Case Study on Engineering Failure Analysis of Link Chain

PubMed Central

Lee, Seong-Beom; Lee, Hong-Chul

2010-01-01

Objectives The objective of this study was to investigate the effect of chain installation condition on stress distribution that could eventually cause disastrous failure from sudden deformation and geometric rupture. Methods Fractographic method used for the failed chain indicates that over-stress was considered as the root cause of failure. 3D modeling and finite element analysis for the chain, used in a crane hook, were performed with a three-dimensional interactive application program, CATIA, commercial finite element analysis and computational fluid dynamic software, ANSYS. Results The results showed that the state of stress was changed depending on the initial position of the chain that was installed in the hook. Especially, the magnitude of the stress was strongly affected by the bending forces, which are 2.5 times greater (under the simulation condition currently investigated) than that from the plain tensile load. Also, it was noted that the change of load state is strongly related to the failure of parts. The chain can hold an ultimate load of about 8 tons with only the tensile load acting on it. Conclusion The conclusions of this research clearly showed that a reduction of the loss from similar incidents can be achieved when an operator properly handles the installation of the chain. PMID:22953162

Tunneling and Origin of Large Access Resistance in Layered-Crystal Organic Transistors

NASA Astrophysics Data System (ADS)

Hamai, Takamasa; Arai, Shunto; Minemawari, Hiromi; Inoue, Satoru; Kumai, Reiji; Hasegawa, Tatsuo

2017-11-01

Layered crystallinity of organic semiconductors is crucial to obtaining high-performance organic thin-film transistors (OTFTs), as it allows both smooth-channel-gate-insulator interface formation and efficient two-dimensional carrier transport along the interface. However, the role of vertical transport across the crystalline molecular layers in device operations has not been a crucial subject so far. Here, we show that the interlayer carrier transport causes unusual nonlinear current-voltage characteristics and enormous access resistance in extremely high-quality single-crystal OTFTs based on 2-decyl-7-phenyl[1]-benzothieno[3 ,2 -b ][1]benzothiophene (Ph -BTBT -C10 ) that involve inherent multiple semiconducting π -conjugated layers interposed, respectively, by electrically inert alkyl-chain layers. The output characteristics present layer-number (n )-dependent nonlinearity that becomes more evident at larger n (1 ≤n ≤15 ), demonstrating tunneling across multiple alkyl-chain layers. The n -dependent device mobility and four-probe measurements reveal that the alkyl-chain layers generate a large access resistance that suppresses the device mobility from the intrinsic value of about 20 cm2 V-1 s-1 . Our findings clarify the reason why device characteristics are distributed in single-crystal OTFTs.

Chain end distribution of block copolymer in two-dimensional microphase-separated structure studied by scanning near-field optical microscopy.

PubMed

Sekine, Ryojun; Aoki, Hiroyuki; Ito, Shinzaburo

2009-10-01

The chain end distribution of a block copolymer in a two-dimensional microphase-separated structure was studied by scanning near-field optical microscopy (SNOM). In the monolayer of poly(octadecyl methacrylate)-block-poly(isobutyl methacrylate) (PODMA-b-PiBMA), the free end of the PiBMA subchain was directly observed by SNOM, and the spatial distributions of the whole block and the chain end are examined and compared with the convolution of the point spread function of the microscope and distribution function of the model structures. It was found that the chain end distribution of the block copolymer confined in two dimensions has a peak near the domain center, being concentrated in the narrower region, as compared with three-dimensional systems.

Coherence and superconductivity in coupled one-dimensional chains: a case study of YBa2Cu3Oy.

PubMed

Lee, Y-S; Segawa, Kouji; Ando, Yoichi; Basov, D N

2005-04-08

We report the infrared (IR) response of Cu-O chains in the high-T(c) superconductor YBa(2)Cu(3)O(y) over the doping range spanning y=6.28-6.75. We find evidence for a power law scaling at mid-IR frequencies consistent with predictions for Tomonaga-Luttinger liquid, thus supporting the notion of one-dimensional transport in the chains. We analyze the role of coupling to the CuO2 planes in establishing metallicity and superconductivity in disordered chain fragments.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kung, Y. F.; Bazin, C.; Wohlfeld, K.

Using determinant quantum Monte Carlo (DQMC) simulations, we systematically study the doping dependence of the crossover from one to two dimensions and its impact on the magnetic properties of the Hubbard model. A square lattice of chains is used, in which the dimensionality can be tuned by varying the interchain coupling t ⊥. The dynamical spin structure factor and static quantities, such as the static spin susceptibility and nearest-neighbor spin correlation function, are characterized in the one- and two-dimensional limits as a benchmark. When the dimensionality is tuned between these limits, the magnetic properties, while evolving smoothly from one tomore » two dimensions, drastically change regardless of the doping level. This suggests that the spin excitations in the two-dimensional Hubbard model, even in the heavily doped case, cannot be explained using the spinon picture known from one dimension. In conclusion, the DQMC calculations are complemented by cluster perturbation theory studies to form a more complete picture of how the crossover occurs as a function of doping and how doped holes impact magnetic order.« less

Dynamics in a one-dimensional ferrogel model: relaxation, pairing, shock-wave propagation.

PubMed

Goh, Segun; Menzel, Andreas M; Löwen, Hartmut

2018-05-23

Ferrogels are smart soft materials, consisting of a polymeric network and embedded magnetic particles. Novel phenomena, such as the variation of the overall mechanical properties by external magnetic fields, emerge consequently. However, the dynamic behavior of ferrogels remains largely unveiled. In this paper, we consider a one-dimensional chain consisting of magnetic dipoles and elastic springs between them as a simple model for ferrogels. The model is evaluated by corresponding simulations. To probe the dynamics theoretically, we investigate a continuum limit of the energy governing the system and the corresponding equation of motion. We provide general classification scenarios for the dynamics, elucidating the touching/detachment dynamics of the magnetic particles along the chain. In particular, it is verified in certain cases that the long-time relaxation corresponds to solutions of shock-wave propagation, while formations of particle pairs underlie the initial stage of the dynamics. We expect that these results will provide insight into the understanding of the dynamics of more realistic models with randomness in parameters and time-dependent magnetic fields.

The Effect of Isotopic Substitution on Quantum Proton Transfer Across Short Water Bridges in Biological Systems

NASA Astrophysics Data System (ADS)

Blazejewski, Jacob; Schultz, Chase; Mazzuca, James

2015-03-01

Many biological systems utilize water chains to transfer charge over long distances by means of an excess proton. This study examines how quantum effects impact these reactions in a small model system. The model consists of a water molecule situated between an imidazole donor and acceptor group, which simulate a fixed amino acid backbone. A one dimensional energy profile is evaluated using density functional theory at the 6-31G*/B3LYP level, which generates a barrier with a width of 0.6 Å and a height of 20.7 kcal/mol. Quantum transmission probability is evaluated by solving the time dependent Schrödinger equation on a grid. Isotopic effects are examined by performing calculations with both hydrogen and deuterium. The ratio of hydrogen over the deuterium shows a 130-fold increase in transmission probability at low temperatures. This indicates a substantial quantum tunneling effect. The study of higher dimensional systems as well as increasing the number of water molecules in the chain will be necessary to fully describe the proton transfer process. Alma College Provost's Office.

Numerically exploring the 1D-2D dimensional crossover on spin dynamics in the doped Hubbard model

DOE PAGES

Kung, Y. F.; Bazin, C.; Wohlfeld, K.; ...

2017-11-02

Using determinant quantum Monte Carlo (DQMC) simulations, we systematically study the doping dependence of the crossover from one to two dimensions and its impact on the magnetic properties of the Hubbard model. A square lattice of chains is used, in which the dimensionality can be tuned by varying the interchain coupling t ⊥. The dynamical spin structure factor and static quantities, such as the static spin susceptibility and nearest-neighbor spin correlation function, are characterized in the one- and two-dimensional limits as a benchmark. When the dimensionality is tuned between these limits, the magnetic properties, while evolving smoothly from one tomore » two dimensions, drastically change regardless of the doping level. This suggests that the spin excitations in the two-dimensional Hubbard model, even in the heavily doped case, cannot be explained using the spinon picture known from one dimension. In conclusion, the DQMC calculations are complemented by cluster perturbation theory studies to form a more complete picture of how the crossover occurs as a function of doping and how doped holes impact magnetic order.« less

Intrinsic two-dimensional states on the pristine surface of tellurium

NASA Astrophysics Data System (ADS)

Li, Pengke; Appelbaum, Ian

2018-05-01

Atomic chains configured in a helical geometry have fascinating properties, including phases hosting localized bound states in their electronic structure. We show how the zero-dimensional state—bound to the edge of a single one-dimensional helical chain of tellurium atoms—evolves into two-dimensional bands on the c -axis surface of the three-dimensional trigonal bulk. We give an effective Hamiltonian description of its dispersion in k space by exploiting confinement to a virtual bilayer, and elaborate on the diminished role of spin-orbit coupling. These intrinsic gap-penetrating surface bands were neglected in the interpretation of seminal experiments, where two-dimensional transport was otherwise attributed to extrinsic accumulation layers.

Energy Current Cumulants in One-Dimensional Systems in Equilibrium

NASA Astrophysics Data System (ADS)

Dhar, Abhishek; Saito, Keiji; Roy, Anjan

2018-06-01

A recent theory based on fluctuating hydrodynamics predicts that one-dimensional interacting systems with particle, momentum, and energy conservation exhibit anomalous transport that falls into two main universality classes. The classification is based on behavior of equilibrium dynamical correlations of the conserved quantities. One class is characterized by sound modes with Kardar-Parisi-Zhang scaling, while the second class has diffusive sound modes. The heat mode follows Lévy statistics, with different exponents for the two classes. Here we consider heat current fluctuations in two specific systems, which are expected to be in the above two universality classes, namely, a hard particle gas with Hamiltonian dynamics and a harmonic chain with momentum conserving stochastic dynamics. Numerical simulations show completely different system-size dependence of current cumulants in these two systems. We explain this numerical observation using a phenomenological model of Lévy walkers with inputs from fluctuating hydrodynamics. This consistently explains the system-size dependence of heat current fluctuations. For the latter system, we derive the cumulant-generating function from a more microscopic theory, which also gives the same system-size dependence of cumulants.

Heat conduction in a chain of colliding particles with a stiff repulsive potential

NASA Astrophysics Data System (ADS)

Gendelman, Oleg V.; Savin, Alexander V.

2016-11-01

One-dimensional billiards, i.e., a chain of colliding particles with equal masses, is a well-known example of a completely integrable system. Billiards with different particle masses is generically not integrable, but it still exhibits divergence of a heat conduction coefficient (HCC) in the thermodynamic limit. Traditional billiards models imply instantaneous (zero-time) collisions between the particles. We relax this condition of instantaneous impact and consider heat transport in a chain of stiff colliding particles with the power-law potential of the nearest-neighbor interaction. The instantaneous collisions correspond to the limit of infinite power in the interaction potential; for finite powers, the interactions take nonzero time. This modification of the model leads to a profound physical consequence—the probability of multiple (in particular triple) -particle collisions becomes nonzero. Contrary to the integrable billiards of equal particles, the modified model exhibits saturation of the heat conduction coefficient for a large system size. Moreover, the identification of scattering events with triple-particle collisions leads to a simple definition of the characteristic mean free path and a kinetic description of heat transport. This approach allows us to predict both the temperature and density dependencies for the HCC limit values. The latter dependence is quite counterintuitive—the HCC is inversely proportional to the particle density in the chain. Both predictions are confirmed by direct numerical simulations.

Classification of matrix-product ground states corresponding to one-dimensional chains of two-state sites of nearest neighbor interactions

NASA Astrophysics Data System (ADS)

Fatollahi, Amir H.; Khorrami, Mohammad; Shariati, Ahmad; Aghamohammadi, Amir

2011-04-01

A complete classification is given for one-dimensional chains with nearest-neighbor interactions having two states in each site, for which a matrix product ground state exists. The Hamiltonians and their corresponding matrix product ground states are explicitly obtained.

Transport and selective chaining of bidisperse particles in a travelling wave potential.

PubMed

Tierno, Pietro; Straube, Arthur V

2016-05-01

We combine experiments, theory and numerical simulation to investigate the dynamics of a binary suspension of paramagnetic colloidal particles dispersed in water and transported above a stripe-patterned magnetic garnet film. The substrate generates a one-dimensional periodic energy landscape above its surface. The application of an elliptically polarized rotating magnetic field causes the landscape to translate, inducing direct transport of paramagnetic particles placed above the film. The ellipticity of the applied field can be used to control and tune the interparticle interactions, from net repulsive to net attractive. When considering particles of two distinct sizes, we find that, depending on their elevation above the surface of the magnetic substrate, the particles feel effectively different potentials, resulting in different mobilities. We exploit this feature to induce selective chaining for certain values of the applied field parameters. In particular, when driving two types of particles, we force only one type to condense into travelling parallel chains. These chains confine the movement of the other non-chaining particles within narrow colloidal channels. This phenomenon is explained by considering the balance of pairwise magnetic forces between the particles and their individual coupling with the travelling landscape.

High thermal stability and antiferromagnetic properties of a 3D Mn(II)-organic framework with metal carboxylate chains

NASA Astrophysics Data System (ADS)

Han, Lei; Zhou, Yan; Wang, Xiu-Teng; Li, Xing; Tong, Ming-Liang

2009-04-01

A novel three-dimensional metal-organic framework, [Mn 2(hfipbb) 2(bpy)] n ( 1) (H 2hfipbb = 4,4'-(hexafluoroisopropylidene)bis(benzoic acid), bpy = 4,4'-bipyridine), has been hydrothermally synthesized and structurally characterized. The complex consists of metal carboxylate chains, which are cross-linked to six adjacent chains through organic moieties forming extended three-dimensional networks. Complex 1 exhibits high thermal stability (450 °C) and antiferromagnetic properties.

2 + 1 Toda chain. I. Inverse scattering method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lipovskii, V.D.; Shirokov, A.V.

A formal scheme of the inverse scattering method is constructed for the2 + 1 Toda chain in the class of rapidly decreasing Cauchy data. Application of the inverse scattering method to the two-dimensional infinite Toda chain was made difficult by the circumstance that this system is a (2 + 1)-dimensional object, i.e., possesses time and two spatial variables, the role of one of these being played by the chain site number. Because of this, our information about the 2 + 1 Toda chain was limited to a rich set of particular solutions of soliton type obtained in the cycle ofmore » studies by the Darboux transformation method.« less

Cluster sizes in a classical Lennard-Jones chain

NASA Astrophysics Data System (ADS)

Lee-Dadswell, G. R.; Barrett, Nicholas; Power, Michael

2017-09-01

The definitions of breaks and clusters in a one-dimensional chain in equilibrium are discussed. Analytical expressions are obtained for the expected cluster length, 〈K 〉 , as a function of temperature and pressure in a one-dimensional Lennard-Jones chain. These expressions are compared with results from molecular dynamics simulations. It is found that 〈K 〉 increases exponentially with β =1 /kBT and with pressure, P in agreement with previous results in the literature. A method is illustrated for using 〈K 〉(β ,P ) to generate a "phase diagram" for the Lennard-Jones chain. Some implications for the study of heat transport in Lennard-Jones chains are discussed.

Two-dimensional chromatography of complex polymers, 8. Separation of fatty alcohol ethoxylates simultaneously by end group and chain length.

PubMed

Raust, Jacques-Antoine; Bruell, Adele; Sinha, Pritish; Hiller, Wolf; Pasch, Harald

2010-09-01

A comprehensive two-dimensional liquid chromatography system was developed to precisely describe the molecular heterogeneity of fatty alcohol ethoxylates. The end-group functionality was analyzed by gradient HPLC while ethylene oxide oligomer distributions were characterized by liquid adsorption chromatography. A baseline separation of all functionality fractions irrespective of the ethylene oxide oligomer chain length was achieved on nonpolar X-Terra(®) C(18) with a methanol-water gradient, whereas an isocratic flow of isopropanol-water on a polar Chromolith(®) Si column gave a separation according to the oligomer chain length without interference of the end-group distribution. The combination of these two methods to conduct online two-dimensional liquid chromatography experiments resulted in a comprehensive two-dimensional picture on the molecular heterogeneity of the sample.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Murakami, Toshiya; Matsuda, Mitsuaki; Itoh, Chihiro, E-mail: citoh@sys.wakayama-u.ac.jp

We have found that a Raman scattering (RS) peak around 1870 cm{sup −1} was produced by the annealing of the X-ray irradiated film of single-walled carbon nanotubes (SWNTs) at 450 {sup o}C. The intensity of 1870-cm{sup −1} peak showed a maximum at the probe energy of 2.3 eV for the RS spectroscopy with various probe lasers. Both the peak position and the probe-energy dependence were almost identical to those of the one-dimensional carbon chains previously reported in multi-walled carbon nanotubes. Consequently, we concluded that the 1870-cm{sup −1} peak found in the present study is attributed to carbon chains. The formationmore » of carbon chains by the annealing at temperature lower than 500 {sup o}C is firstly reported by the present study. The carbon chains would be formed by aggregation of the interstitial carbons, which are formed as a counterpart of carbon vacancies by X-ray irradiation diffused on SWNT walls. The result indicates that the combination of X-ray irradiation and subsequent thermal annealing is a feasible tool for generating new nanostructures in SWNT.« less

Frequency graded 1D metamaterials: A study on the attenuation bands

NASA Astrophysics Data System (ADS)

Banerjee, Arnab; Das, Raj; Calius, Emilio P.

2017-08-01

Depending on the frequency, waves can either propagate (transmission band) or be attenuated (attenuation band) while travelling through a one-dimensional spring-mass chain with internal resonators. The literature on wave propagation through a 1D mass-in-mass chain is vast and continues to proliferate because of its versatile applicability in condensed matter physics, optics, chemistry, acoustics, and mechanics. However, in all these areas, a uniformly periodic arrangement of identical linear resonating units is normally used which limits the attenuation band to a narrow frequency range. To counter this limitation of linear uniformly periodic metamaterials, the attenuation bandwidth in a one-dimensional finite chain with frequency graded linear internal resonators are investigated in this paper. The result shows that a properly tuned frequency graded arrangement of resonating units can extend the upper part of the attenuation band of 1D metamaterial theoretically up to infinity and also increases the lower part of the attenuation bandwidth by around 40% of an equivalent uniformly periodic metamaterial without increasing the mass. Therefore, the frequency graded metamaterials can be a potential solution towards low frequency and wideband acoustic or vibration insulation. In addition, this paper provides analytical expressions for the attenuation and transmission frequency limits for a periodic mass-in-mass metamaterial and demonstrates the attenuation band is generated by the high absolute value of the effective mass not only due to the negative effective mass.

Nonlocal correlations in the orbital selective Mott phase of a one-dimensional multiorbital Hubbard model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, S.; Kaushal, N.; Wang, Y.

Here, we study nonlocal correlations in a three-orbital Hubbard model defined on an extended one-dimensional chain using determinant quantum Monte Carlo and density matrix renormalization group methods. We focus on a parameter regime with robust Hund's coupling, which produces an orbital selective Mott phase (OSMP) at intermediate values of the Hubbard U, as well as an orbitally ordered ferromagnetic insulating state at stronger coupling. An examination of the orbital- and spin-correlation functions indicates that the orbital ordering occurs before the onset of magnetic correlations in this parameter regime as a function of temperature. In the OSMP, we find that themore » self-energy for the itinerant electrons is momentum dependent, indicating a degree of nonlocal correlations while the localized electrons have largely momentum independent self-energies. These nonlocal correlations also produce relative shifts of the holelike and electronlike bands within our model. The overall momentum dependence of these quantities is strongly suppressed in the orbitally ordered insulating phase.« less

Nonlocal correlations in the orbital selective Mott phase of a one-dimensional multiorbital Hubbard model

DOE PAGES

Li, S.; Kaushal, N.; Wang, Y.; ...

2016-12-12

Here, we study nonlocal correlations in a three-orbital Hubbard model defined on an extended one-dimensional chain using determinant quantum Monte Carlo and density matrix renormalization group methods. We focus on a parameter regime with robust Hund's coupling, which produces an orbital selective Mott phase (OSMP) at intermediate values of the Hubbard U, as well as an orbitally ordered ferromagnetic insulating state at stronger coupling. An examination of the orbital- and spin-correlation functions indicates that the orbital ordering occurs before the onset of magnetic correlations in this parameter regime as a function of temperature. In the OSMP, we find that themore » self-energy for the itinerant electrons is momentum dependent, indicating a degree of nonlocal correlations while the localized electrons have largely momentum independent self-energies. These nonlocal correlations also produce relative shifts of the holelike and electronlike bands within our model. The overall momentum dependence of these quantities is strongly suppressed in the orbitally ordered insulating phase.« less

A general strategy for synthesis of cyclophane-braced peptide macrocycles via palladium-catalysed intramolecular sp3 C-H arylation

NASA Astrophysics Data System (ADS)

Zhang, Xuekai; Lu, Gang; Sun, Meng; Mahankali, Madhu; Ma, Yanfei; Zhang, Mingming; Hua, Wangde; Hu, Yuting; Wang, Qingbing; Chen, Jinghuo; He, Gang; Qi, Xiangbing; Shen, Weijun; Liu, Peng; Chen, Gong

2018-05-01

New methods capable of effecting cyclization, and forming novel three-dimensional structures while maintaining favourable physicochemical properties are needed to facilitate the development of cyclic peptide-based drugs that can engage challenging biological targets, such as protein-protein interactions. Here, we report a highly efficient and generally applicable strategy for constructing new types of peptide macrocycles using palladium-catalysed intramolecular C(sp3)-H arylation reactions. Easily accessible linear peptide precursors of simple and versatile design can be selectively cyclized at the side chains of either aromatic or modified non-aromatic amino acid units to form various cyclophane-braced peptide cycles. This strategy provides a powerful tool to address the long-standing challenge of size- and composition-dependence in peptide macrocyclization, and generates novel peptide macrocycles with uniquely buttressed backbones and distinct loop-type three-dimensional structures. Preliminary cell proliferation screening of the pilot library revealed a potent lead compound with selective cytotoxicity toward proliferative Myc-dependent cancer cell lines.

Absence of long range order in SrDy2O4 frustrated magnet due to trapped defects from a dimensionality crossover

NASA Astrophysics Data System (ADS)

Gauthier, Nicolas; Fennell, Amy; Uldry, Anne-Christine; Delley, Bernard; Sibille, Romain; White, Jonathan; Niedermayer, Christof; Pomjakushin, Vladimir; Kenzelmann, Michel; Prevost, Bobby; Desilets-Benoit, Alexandre; Bianchi, Andrea D.; Dabkowska, Hanna A.; Nilsen, Goran; Regnault, Louis-Pierre

The simultaneous occurence of geometrical frustration and low dimensionality can lead to strongly correlated fluctuating ground states. In the SrLn2O4 compounds, the Ln magnetic ions form one-dimensional (1D) zig-zag chains that have both of these characteristics, offering a playground to study novel states of matter. In SrDy2O4, the two inequivalent Dy3+ sites are Ising-like with perpendicular easy-axes, favouring the decoupling of neighbouring zig-zag chains. No long range order is observed down to T = 60 mK in zero field but diffuse neutron scattering indicates short range correlations that are consistent with those of the 1D Ising zig-zag chain model. AC susceptibility measurements indicate a slowing down of the fluctuations at low temperatures. We attribute this behaviour to the domain walls in the zig-zag chains. Experimental evidence of a dimensionality crossover at low temperatures in SrDy2O4 suggest that the domains walls are trapped because of interchain interactions, precluding long-range order to the lowest temperatures.

Template based protein structure modeling by global optimization in CASP11.

PubMed

Joo, Keehyoung; Joung, InSuk; Lee, Sun Young; Kim, Jong Yun; Cheng, Qianyi; Manavalan, Balachandran; Joung, Jong Young; Heo, Seungryong; Lee, Juyong; Nam, Mikyung; Lee, In-Ho; Lee, Sung Jong; Lee, Jooyoung

2016-09-01

For the template-based modeling (TBM) of CASP11 targets, we have developed three new protein modeling protocols (nns for server prediction and LEE and LEER for human prediction) by improving upon our previous CASP protocols (CASP7 through CASP10). We applied the powerful global optimization method of conformational space annealing to three stages of optimization, including multiple sequence-structure alignment, three-dimensional (3D) chain building, and side-chain remodeling. For more successful fold recognition, a new alignment method called CRFalign was developed. It can incorporate sensitive positional and environmental dependence in alignment scores as well as strong nonlinear correlations among various features. Modifications and adjustments were made to the form of the energy function and weight parameters pertaining to the chain building procedure. For the side-chain remodeling step, residue-type dependence was introduced to the cutoff value that determines the entry of a rotamer to the side-chain modeling library. The improved performance of the nns server method is attributed to successful fold recognition achieved by combining several methods including CRFalign and to the current modeling formulation that can incorporate native-like structural aspects present in multiple templates. The LEE protocol is identical to the nns one except that CASP11-released server models are used as templates. The success of LEE in utilizing CASP11 server models indicates that proper template screening and template clustering assisted by appropriate cluster ranking promises a new direction to enhance protein 3D modeling. Proteins 2016; 84(Suppl 1):221-232. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

Low-rank separated representation surrogates of high-dimensional stochastic functions: Application in Bayesian inference

NASA Astrophysics Data System (ADS)

Validi, AbdoulAhad

2014-03-01

This study introduces a non-intrusive approach in the context of low-rank separated representation to construct a surrogate of high-dimensional stochastic functions, e.g., PDEs/ODEs, in order to decrease the computational cost of Markov Chain Monte Carlo simulations in Bayesian inference. The surrogate model is constructed via a regularized alternative least-square regression with Tikhonov regularization using a roughening matrix computing the gradient of the solution, in conjunction with a perturbation-based error indicator to detect optimal model complexities. The model approximates a vector of a continuous solution at discrete values of a physical variable. The required number of random realizations to achieve a successful approximation linearly depends on the function dimensionality. The computational cost of the model construction is quadratic in the number of random inputs, which potentially tackles the curse of dimensionality in high-dimensional stochastic functions. Furthermore, this vector-valued separated representation-based model, in comparison to the available scalar-valued case, leads to a significant reduction in the cost of approximation by an order of magnitude equal to the vector size. The performance of the method is studied through its application to three numerical examples including a 41-dimensional elliptic PDE and a 21-dimensional cavity flow.

Hubbard physics in the symmetric half-filled periodic anderson-hubbard model

NASA Astrophysics Data System (ADS)

Hagymási, I.; Itai, K.; Sólyom, J.

2013-05-01

Two very different methods — exact diagonalization on finite chains and a variational method — are used to study the possibility of a metal-insulator transition in the symmetric half-filled periodic Anderson-Hubbard model. With this aim we calculate the density of doubly occupied d sites ( gn d ) as a function of various parameters. In the absence of on-site Coulomb interaction ( U f ) between f electrons, the two methods yield similar results. The double occupancy of d levels remains always finite just as in the one-dimensional Hubbard model. Exact diagonalization on finite chains gives the same result for finite U f , while the Gutzwiller method leads to a Brinkman-Rice transition at a critical value ( U {/d c }), which depends on U f and V.

Many-body delocalization with random vector potentials

NASA Astrophysics Data System (ADS)

Cheng, Chen; Mondaini, Rubem

2016-11-01

We study the ergodic properties of excited states in a model of interacting fermions in quasi-one-dimensional chains subjected to a random vector potential. In the noninteracting limit, we show that arbitrarily small values of this complex off-diagonal disorder trigger localization for the whole spectrum; the divergence of the localization length in the single-particle basis is characterized by a critical exponent ν which depends on the energy density being investigated. When short-range interactions are included, the localization is lost, and the system is ergodic regardless of the magnitude of disorder in finite chains. Our numerical results suggest a delocalization scheme for arbitrary small values of interactions. This finding indicates that the standard scenario of the many-body localization cannot be obtained in a model with random gauge fields.

Translational vibrations between chains of hydrogen-bonded molecules in solid-state aspirin form I

NASA Astrophysics Data System (ADS)

Takahashi, Masae; Ishikawa, Yoichi

2013-06-01

We perform dispersion-corrected first-principles calculations, and far-infrared (terahertz) spectroscopic experiments at 4 K, to examine translational vibrations between chains of hydrogen-bonded molecules in solid-state aspirin form I. The calculated frequencies and relative intensities reproduce the observed spectrum to accuracy of 11 cm-1 or less. The stronger one of the two peaks assigned to the translational mode includes the stretching vibration of the weak hydrogen bond between the acetyl groups of a neighboring one-dimensional chain. The calculation of aspirin form II performed for comparison gives the stretching vibration of the weak hydrogen bond in one-dimensional chain.

Backbone hydration determines the folding signature of amino acid residues.

PubMed

Bignucolo, Olivier; Leung, Hoi Tik Alvin; Grzesiek, Stephan; Bernèche, Simon

2015-04-08

The relation between the sequence of a protein and its three-dimensional structure remains largely unknown. A lasting dream is to elucidate the side-chain-dependent driving forces that govern the folding process. Different structural data suggest that aromatic amino acids play a particular role in the stabilization of protein structures. To better understand the underlying mechanism, we studied peptides of the sequence EGAAXAASS (X = Gly, Ile, Tyr, Trp) through comparison of molecular dynamics (MD) trajectories and NMR residual dipolar coupling (RDC) measurements. The RDC data for aromatic substitutions provide evidence for a kink in the peptide backbone. Analysis of the MD simulations shows that the formation of internal hydrogen bonds underlying a helical turn is key to reproduce the experimental RDC values. The simulations further reveal that the driving force leading to such helical-turn conformations arises from the lack of hydration of the peptide chain on either side of the bulky aromatic side chain, which can potentially act as a nucleation point initiating the folding process.

Finite size induces crossover temperature in growing spin chains

NASA Astrophysics Data System (ADS)

Sienkiewicz, Julian; Suchecki, Krzysztof; Hołyst, Janusz A.

2014-01-01

We introduce a growing one-dimensional quenched spin model that bases on asymmetrical one-side Ising interactions in the presence of external field. Numerical simulations and analytical calculations based on Markov chain theory show that when the external field is smaller than the exchange coupling constant J there is a nonmonotonous dependence of the mean magnetization on the temperature in a finite system. The crossover temperature Tc corresponding to the maximal magnetization decays with system size, approximately as the inverse of the Lambert W function. The observed phenomenon can be understood as an interplay between the thermal fluctuations and the presence of the first cluster determined by initial conditions. The effect exists also when spins are not quenched but fully thermalized after the attachment to the chain. By performing tests on real data we conceive the model is in part suitable for a qualitative description of online emotional discussions arranged in a chronological order, where a spin in every node conveys emotional valence of a subsequent post.

Finite size induces crossover temperature in growing spin chains.

PubMed

Sienkiewicz, Julian; Suchecki, Krzysztof; Hołyst, Janusz A

2014-01-01

We introduce a growing one-dimensional quenched spin model that bases on asymmetrical one-side Ising interactions in the presence of external field. Numerical simulations and analytical calculations based on Markov chain theory show that when the external field is smaller than the exchange coupling constant J there is a nonmonotonous dependence of the mean magnetization on the temperature in a finite system. The crossover temperature Tc corresponding to the maximal magnetization decays with system size, approximately as the inverse of the Lambert W function. The observed phenomenon can be understood as an interplay between the thermal fluctuations and the presence of the first cluster determined by initial conditions. The effect exists also when spins are not quenched but fully thermalized after the attachment to the chain. By performing tests on real data we conceive the model is in part suitable for a qualitative description of online emotional discussions arranged in a chronological order, where a spin in every node conveys emotional valence of a subsequent post.

Targeted energy transfers and passive acoustic wave redirection in a two-dimensional granular network under periodic excitation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Yijing, E-mail: yzhng123@illinois.edu; Moore, Keegan J.; Vakakis, Alexander F.

2015-12-21

We study passive pulse redirection and nonlinear targeted energy transfer in a granular network composed of two semi-infinite, ordered homogeneous granular chains mounted on linear elastic foundations and coupled by weak linear stiffnesses. Periodic excitation in the form of repetitive half-sine pulses is applied to one of the chains, designated as the “excited chain,” whereas the other chain is initially at rest and is regarded as the “absorbing chain.” We show that passive pulse redirection and targeted energy transfer from the excited to the absorbing chain can be achieved by macro-scale realization of the spatial analog of the Landau-Zener quantummore » tunneling effect. This is realized by finite stratification of the elastic foundation of the excited chain and depends on the system parameters (e.g., the percentage of stratification) and on the parameters of the periodic excitation. Utilizing empirical mode decomposition and numerical Hilbert transforms, we detect the existence of two distinct nonlinear phenomena in the periodically forced network; namely, (i) energy localization in the absorbing chain due to sustained 1:1 resonance capture leading to irreversible pulse redirection from the excited chain, and (ii) continuous energy exchanges in the form of nonlinear beats between the two chains in the absence of resonance capture. Our results extend previous findings of transient passive energy redirection in impulsively excited granular networks and demonstrate that steady state passive pulse redirection in these networks can be robustly achieved under periodic excitation.« less

Water desorption from a confined biopolymer.

PubMed

Pradipkanti, L; Satapathy, Dillip K

2018-03-14

We study desorption of water from a confined biopolymer (chitosan thin films) by employing temperature dependent specular X-ray reflectivity and spectroscopic ellipsometry. The water desorption is found to occur via three distinct stages with significantly different desorption rates. The distinct rates of water desorption are attributed to the presence of different kinds of water with disparate mobilities inside the biopolymer film. We identify two characteristic temperatures (T c1 and T c2 ) at which the water desorption rate changes abruptly. Interestingly, the characteristic temperatures decrease with decreasing the film thickness. The thickness dependence of the characteristic temperature is interpreted in the context of a higher mobility of polymer chains at the free surface for polymers under one-dimensional confinement.

Critical behaviour in DOPC/DPPC/cholesterol mixtures: static (2)H NMR line shapes near the critical point.

PubMed

Davis, James H; Schmidt, Miranda L

2014-05-06

Static (2)H NMR spectroscopy is used to study the critical behavior of mixtures of 1,2-dioleoyl-phosphatidylcholine/1,2-dipalmitoyl-phosphatidylcholine (DPPC)/cholesterol in molar proportion 37.5:37.5:25 using either chain perdeuterated DPPC-d62 or chain methyl deuterated DPPC-d6. The temperature dependence of the first moment of the (2)H spectrum of the sample made with DPPC-d62 and of the quadrupolar splittings of the chain-methyl-labeled DPPC-d6 sample are directly related to the temperature dependence of the critical order parameter η, which scales as [Formula: see text] near the critical temperature. Analysis of the data reveals that for the chain perdeuterated sample, the value of Tc is 301.51 ± 0.1 K, and that of the critical exponent, βc = 0.391 ± 0.02. The line shape analysis of the methyl labeled (d6) sample gives Tc = 303.74 ± 0.07 K and βc = 0.338 ± 0.009. These values obtained for βc are in good agreement with the predictions of a three-dimensional Ising model. The difference in critical temperature between the two samples having nominally the same molar composition arises because of the lowering of the phase transition temperature that occurs due to the perdeuteration of the DPPC. Copyright © 2014 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Novel bimetallic thiocyanate-bridged Cu(II)-Hg(II) compounds—synthesis, X-Ray studies and magnetic properties

NASA Astrophysics Data System (ADS)

Machura, B.; Świtlicka, A.; Zwoliński, P.; Mroziński, J.; Kalińska, B.; Kruszynski, R.

2013-01-01

Seven novel heterobimetallic Cu/Hg polymers based on thiocyanate bridges have been synthesised and characterised by means of IR, EPR, magnetic measurements and single crystal X-Ray. Three of them, [Cu(pzH)4Hg(SCN)4]n (1) [Cu(indH)4Hg(SCN)4]n (2) and [Cu(ampy)2Hg(SCN)4]n (3), have one-dimensional coordination structure. Two compounds [Cu(pzH)2Hg(SCN)4]n (4) and [Cu(abzimH)Hg(SCN)4]n (5) form two-dimensional nets, whereas the complexes [Cu(pyCN)2Hg(SCN)4]n (6) and [Cu(pyCH(OH)(OMe))2Hg(SCN)4]n (7) are three-dimensional coordination polymers. The chains of 1 are connected by the intermolecular N-H•••N hydrogen bonds to the three dimensional net. In 2 the N-H•••S hydrogen bonds link the polymeric chains to the two dimensional layer extending along crystallographic (0 0 1) plane. The polymeric chains of compound 3 are joined by the intermolecular N-H•••N and N-H•••S hydrogen bonds to the three dimensional net. The polymeric layers of 4 are connected by the intermolecular N-H•••N hydrogen bonds to the three dimensional net.

Solitary Wave in One-dimensional Buckyball System at Nanoscale

PubMed Central

Xu, Jun; Zheng, Bowen; Liu, Yilun

2016-01-01

We have studied the stress wave propagation in one-dimensional (1-D) nanoscopic buckyball (C60) system by molecular dynamics (MD) simulation and quantitative modeling. Simulation results have shown that solitary waves are generated and propagating in the buckyball system through impacting one buckyball at one end of the buckyball chain. We have found the solitary wave behaviors are closely dependent on the initial temperature and impacting speed of the buckyball chain. There are almost no dispersion and dissipation of the solitary waves (stationary solitary wave) for relatively low temperature and high impacting speed. While for relatively high temperature and low impacting speed the profile of the solitary waves is highly distorted and dissipated after propagating several tens of buckyballs. A phase diagram is proposed to describe the effect of the temperature and impacting speed on the solitary wave behaviors in buckyball system. In order to quantitatively describe the wave behavior in buckyball system, a simple nonlinear-spring model is established, which can describe the MD simulation results at low temperature very well. The results presented in this work may lay a solid step towards the further understanding and manipulation of stress wave propagation and impact energy mitigation at nanoscale. PMID:26891624

Quantum superintegrable system with a novel chain structure of quadratic algebras

NASA Astrophysics Data System (ADS)

Liao, Yidong; Marquette, Ian; Zhang, Yao-Zhong

2018-06-01

We analyse the n-dimensional superintegrable Kepler–Coulomb system with non-central terms. We find a novel underlying chain structure of quadratic algebras formed by the integrals of motion. We identify the elements for each sub-structure and obtain the algebra relations satisfied by them and the corresponding Casimir operators. These quadratic sub-algebras are realized in terms of a chain of deformed oscillators with factorized structure functions. We construct the finite-dimensional unitary representations of the deformed oscillators, and give an algebraic derivation of the energy spectrum of the superintegrable system.

Trans-dimensional matched-field geoacoustic inversion with hierarchical error models and interacting Markov chains.

PubMed

Dettmer, Jan; Dosso, Stan E

2012-10-01

This paper develops a trans-dimensional approach to matched-field geoacoustic inversion, including interacting Markov chains to improve efficiency and an autoregressive model to account for correlated errors. The trans-dimensional approach and hierarchical seabed model allows inversion without assuming any particular parametrization by relaxing model specification to a range of plausible seabed models (e.g., in this case, the number of sediment layers is an unknown parameter). Data errors are addressed by sampling statistical error-distribution parameters, including correlated errors (covariance), by applying a hierarchical autoregressive error model. The well-known difficulty of low acceptance rates for trans-dimensional jumps is addressed with interacting Markov chains, resulting in a substantial increase in efficiency. The trans-dimensional seabed model and the hierarchical error model relax the degree of prior assumptions required in the inversion, resulting in substantially improved (more realistic) uncertainty estimates and a more automated algorithm. In particular, the approach gives seabed parameter uncertainty estimates that account for uncertainty due to prior model choice (layering and data error statistics). The approach is applied to data measured on a vertical array in the Mediterranean Sea.

Formation of printable granular and colloidal chains through capillary effects and dielectrophoresis

PubMed Central

Rozynek, Zbigniew; Han, Ming; Dutka, Filip; Garstecki, Piotr; Józefczak, Arkadiusz; Luijten, Erik

2017-01-01

One-dimensional conductive particle assembly holds promise for a variety of practical applications, in particular for a new generation of electronic devices. However, synthesis of such chains with programmable shapes outside a liquid environment has proven difficult. Here we report a route to simply ‘pull' flexible granular and colloidal chains out of a dispersion by combining field-directed assembly and capillary effects. These chains are automatically stabilized by liquid bridges formed between adjacent particles, without the need for continuous energy input or special particle functionalization. They can further be deposited onto any surface and form desired conductive patterns, potentially applicable to the manufacturing of simple electronic circuits. Various aspects of our route, including the role of particle size and the voltages needed, are studied in detail. Looking towards practical applications, we also present the possibility of two-dimensional writing, rapid solidification of chains and methods to scale up chain production. PMID:28497791

Formation of printable granular and colloidal chains through capillary effects and dielectrophoresis

NASA Astrophysics Data System (ADS)

Rozynek, Zbigniew; Han, Ming; Dutka, Filip; Garstecki, Piotr; Józefczak, Arkadiusz; Luijten, Erik

2017-05-01

One-dimensional conductive particle assembly holds promise for a variety of practical applications, in particular for a new generation of electronic devices. However, synthesis of such chains with programmable shapes outside a liquid environment has proven difficult. Here we report a route to simply `pull' flexible granular and colloidal chains out of a dispersion by combining field-directed assembly and capillary effects. These chains are automatically stabilized by liquid bridges formed between adjacent particles, without the need for continuous energy input or special particle functionalization. They can further be deposited onto any surface and form desired conductive patterns, potentially applicable to the manufacturing of simple electronic circuits. Various aspects of our route, including the role of particle size and the voltages needed, are studied in detail. Looking towards practical applications, we also present the possibility of two-dimensional writing, rapid solidification of chains and methods to scale up chain production.

Effect of impurities on the mechanical and electronic properties of Au, Ag, and Cu monatomic chain nanowires

NASA Astrophysics Data System (ADS)

Çakır, D.; Gülseren, O.

2011-08-01

In this study, we have investigated the interaction of various different atomic and molecular species (H, C, O, H2, and O2) with the monatomic chains of Au, Ag, and Cu via total-energy calculations using the plane-wave pseudopotential method based on density functional theory. The stability, energetics, mechanical, and electronic properties of the clean and contaminated Au, Ag, and Cu nanowires have been presented. We have observed that the interaction of H, C, or O atoms with the monatomic chains are much stronger than the one of H2 or O2 molecules. The atomic impurities can easily be incorporated into these nanowires; they form stable and strong bonds with these one-dimensional structures when they are inserted in or placed close to the nanowires. Moreover, the metal-atomic impurity bond is much stronger than the metal-metal bond. Upon elongation, the nanowires contaminated with atomic impurities usually break from the remote metal-metal bond. We have observed both metallic and semiconducting contaminated nanowires depending on the type of impurity, whereas all clean monatomic chains of Au, Cu, and Ag exhibit metallic behavior. Our findings indicate that the stability and the electronic properties of these monatomic chains can be tuned by using appropriate molecular or atomic additives.

Nonequilibrium generalised Langevin equation for the calculation of heat transport properties in model 1D atomic chains coupled to two 3D thermal baths.

PubMed

Ness, H; Stella, L; Lorenz, C D; Kantorovich, L

2017-04-28

We use a generalised Langevin equation scheme to study the thermal transport of low dimensional systems. In this approach, the central classical region is connected to two realistic thermal baths kept at two different temperatures [H. Ness et al., Phys. Rev. B 93, 174303 (2016)]. We consider model Al systems, i.e., one-dimensional atomic chains connected to three-dimensional baths. The thermal transport properties are studied as a function of the chain length N and the temperature difference ΔT between the baths. We calculate the transport properties both in the linear response regime and in the non-linear regime. Two different laws are obtained for the linear conductance versus the length of the chains. For large temperatures (T≳500 K) and temperature differences (ΔT≳500 K), the chains, with N>18 atoms, present a diffusive transport regime with the presence of a temperature gradient across the system. For lower temperatures (T≲500 K) and temperature differences (ΔT≲400 K), a regime similar to the ballistic regime is observed. Such a ballistic-like regime is also obtained for shorter chains (N≤15). Our detailed analysis suggests that the behaviour at higher temperatures and temperature differences is mainly due to anharmonic effects within the long chains.

Thermal conductivity in one-dimensional nonlinear systems

NASA Astrophysics Data System (ADS)

Politi, Antonio; Giardinà, Cristian; Livi, Roberto; Vassalli, Massimo

2000-03-01

Thermal conducitivity of one-dimensional nonlinear systems typically diverges in the thermodynamic limit, whenever the momentum is conserved (i.e. in the absence of interactions with an external substrate). Evidence comes from detailed studies of Fermi-Pasta-Ulam and diatomic Toda chains. Here, we discuss the first example of a one-dimensional system obeying Fourier law : a chain of coupled rotators. Numerical estimates of the thermal conductivity obtained by simulating a chain in contact with two thermal baths at different temperatures are found to be consistent with those ones based on linear response theory. The dynamics of the Fourier modes provides direct evidence of energy diffusion. The finiteness of the conductivity is traced back to the occurrence of phase-jumps. Our conclusions are confirmed by the analysis of two variants of the rotator model.

Two-dimensional heteroclinic attractor in the generalized Lotka-Volterra system

NASA Astrophysics Data System (ADS)

Afraimovich, Valentin S.; Moses, Gregory; Young, Todd

2016-05-01

We study a simple dynamical model exhibiting sequential dynamics. We show that in this model there exist sets of parameter values for which a cyclic chain of saddle equilibria, O k , k=1,\\ldots,p , have two-dimensional unstable manifolds that contain orbits connecting each O k to the next two equilibrium points O k+1 and O k+2 in the chain ({{O}p+1}={{O}1} ). We show that the union of these equilibria and their unstable manifolds form a two-dimensional surface with a boundary that is homeomorphic to a cylinder if p is even and a Möbius strip if p is odd. If, further, each equilibrium in the chain satisfies a condition called ‘dissipativity’, then this surface is asymptotically stable.

Mantle plumes - A boundary layer approach for Newtonian and non-Newtonian temperature-dependent rheologies. [modeling for island chains and oceanic aseismic ridges

NASA Technical Reports Server (NTRS)

Yuen, D. A.; Schubert, G.

1976-01-01

Stress is placed on the temperature dependence of both a linear Newtonian rheology and a nonlinear olivine rheology in accounting for narrow mantle flow structures. The boundary-layer theory developed incorporates an arbitrary temperature-dependent power-law rheology for the medium, in order to facilitate the study of mantle plume dynamics under real conditions. Thermal, kinematic, and dynamic structures of mantle plumes are modelled by a two-dimensional natural-convection boundary layer rising in a fluid with a temperature-dependent power-law relationship between shear stress and strain rate. An analytic similarity solution is arrived at for upwelling adjacent to a vertical isothermal stress-free plane. Newtonian creep as a deformation mechanism, thermal anomalies resulting from chemical heterogeneity, the behavior of plumes in non-Newtonian (olivine) mantles, and differences in the dynamics of wet and dry olivine are discussed.

Ameba-like diffusion in two-dimensional polymer melts: how critical exponents determine the structural relaxation

NASA Astrophysics Data System (ADS)

Kreer, Torsten; Meyer, Hendrik; Baschnagel, Joerg

2008-03-01

By means of numerical investigations we demonstrate that the structural relaxation of linear polymers in two dimensional (space-filling) melts is characterized by ameba-like diffusion, where the chains relax via frictional dissipation at their interfacial contact lines. The perimeter length of the contact line determines a new length scale, which does not exist in three dimensions. We show how this length scale follows from the critical exponents, which hence characterize not only the static but also the dynamic properties of the melt. Our data is in agreement with recent theoretical predictions, concerning the time-dependence of single-monomer mean-square displacements and the scaling of concomitant relaxation times with the degree of polymerization. For the latter we demonstrate a density crossover-scaling as an additional test for ameba-like relaxation. We compare our results to the conceptually different Rouse model, which predicts numerically close exponents. Our data can clearly rule out the classical picture as the relevant relaxation mechanism in two-dimensional polymer melts.

Anisotropic magnetic properties of the ferromagnetic semiconductor CrSbSe3

NASA Astrophysics Data System (ADS)

Kong, Tai; Stolze, Karoline; Ni, Danrui; Kushwaha, Satya K.; Cava, Robert J.

2018-01-01

Single crystals of CrSbSe3, a structurally pseudo-one-dimensional ferromagnetic semiconductor, were grown using a high-temperature solution growth technique and were characterized by x-ray diffraction, anisotropic temperature- and field-dependent magnetization, temperature-dependent resistivity, and optical absorption measurements. A band gap of 0.7 eV was determined from both resistivity and optical measurements. At high temperatures, CrSbSe3 is paramagnetic and isotropic, with a Curie-Weiss temperature of ˜145 K and an effective moment of ˜4.1 μB /Cr. A ferromagnetic transition occurs at Tc=71 K. The a axis, perpendicular to the chains in the structure, is the magnetic easy axis, while the chain axis direction, along b , is the hard axis. Magnetic isotherms measured around Tc do not follow the behavior predicted by simple mean-field critical exponents for a second-order phase transition. A tentative set of critical exponents is estimated based on a modified Arrott plot analysis, giving β ˜0.25 , γ ˜1.38 , and δ ˜6.6 .

Scoria: a Python module for manipulating 3D molecular data.

PubMed

Ropp, Patrick; Friedman, Aaron; Durrant, Jacob D

2017-09-18

Third-party packages have transformed the Python programming language into a powerful computational-biology tool. Package installation is easy for experienced users, but novices sometimes struggle with dependencies and compilers. This presents a barrier that can hinder the otherwise broad adoption of new tools. We present Scoria, a Python package for manipulating three-dimensional molecular data. Unlike similar packages, Scoria requires no dependencies, compilation, or system-wide installation. One can incorporate the Scoria source code directly into their own programs. But Scoria is not designed to compete with other similar packages. Rather, it complements them. Our package leverages others (e.g. NumPy, SciPy), if present, to speed and extend its own functionality. To show its utility, we use Scoria to analyze a molecular dynamics trajectory. Our FootPrint script colors the atoms of one chain by the frequency of their contacts with a second chain. We are hopeful that Scoria will be a useful tool for the computational-biology community. A copy is available for download free of charge (Apache License 2.0) at http://durrantlab.com/scoria/ . Graphical abstract .

Local structural effects in Sr 3NiRhO 6 across magnetic transitions

DOE PAGES

Singh, Navneet; Khalid, S.; Bindu, R.

2016-04-06

Here, we investigate the temperature dependence of the structural parameters of quasi-one-dimensional Sr 3NiRhO 6 across the region of magnetic phase transitions using Ni K-edge and Sr K-edge x-ray absorption spectroscopy (XAS). The features in the x-ray absorption near-edge region are identified using multiple scattering calculations. The temperature-dependent extended x-ray absorption fine structure (EXAFS) studies show that the setting of the intra-chain super exchange interaction starts at ~200 K, which is well above the first transition temperature (45 K) revealed by magnetic susceptibility studies. The onset of the inter-chain super–super exchange interaction appears to be at ~125 K. Interestingly, themore » role played by direct exchange interaction between the Ni 3d and Rh 4d states in stabilising the magnetic interaction is less significant. The present results shed light on the generic features exhibited by isostructural compounds and may help in identifying the magnetic exchange pathways useful for understanding the unusual properties exhibited by such compounds.« less

Selectively catalytic activity of metal–organic frameworks depending on the N-position within the pyridine ring of their building blocks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Haitao, E-mail: xuhaitao@ecust.edu.cn; Gou, Yongxia; Ye, Jing

2016-05-15

Iron metal–organic frameworks (MOFs) [Fe(L){sub 2}(SCN){sub 2}]{sub ∝} (L1: 4-bpdh=2,5-bis(4-pyridyl)-3,4-diaza-2,4-hexadiene for 1Fe; and L2: 3-bpdh=2,5-bis(3-pyridyl)-3,4-diaza-2,4-hexadiene for 2Fe) were assembled in a MeOH–H{sub 2}O solvent system. 1Fe exhibits a two-dimensional extended-grid network, whereas 2Fe exhibits a stair-like double-chain; the N-position within the pyridine ring of the complexes was observed to regulate the MOF structure as layers or chains. Furthermore, selectively catalytic activity was observed for the layered MOF but not the chain-structured MOF; micro/nanoparticles of the layered MOF were therefore investigated for new potential applications of micro/nano MOFs. - Graphical abstract: Iron metal–organic frameworks (MOFs) [Fe(L){sub 2}(SCN){sub 2}]{sub ∝} (L1: 4-bpdh=2,5-bis(4-pyridyl)-3,4-diaza-2,4-hexadienemore » for 1Fe; and L2: 3-bpdh=2,5-bis(3-pyridyl)-3,4-diaza-2,4-hexadiene for 2Fe) were assembled in a MeOH–H{sub 2}O solvent system. The N-position within the pyridine ring of the complexes was observed to regulate the MOF structure as layers or chains. Selectively catalytic activity was observed for the layered MOF but not the chain-structured MOF. - Highlights: • Synthesis and structure of metal–organic framework [Fe(L){sub 2}(SCN){sub 2}]{sub ∝}. • Selectively catalytic activity depending on the N-position within the pyridine ring. • The degradation and conversion of methyl orange.« less

The response of dense dry granular material to the shear reversal

NASA Astrophysics Data System (ADS)

Zhang, Jie; Ren, Jie; Farhadi, Somayeh; Behringer, Robert

2008-11-01

We have performed two dimensional granular experiments under pure shear using bidisperse photo-elastic disks. Starting from a stress free state, a square box filled with granular particles is subject to shear. The forward shears involved various number of steps, leading to maximum strains between 0.1 and 0.3. The area is kept constant during the shear. The network of force chains gradually built up as the strain increased, leading to increased pressure and shear stress. Reverse shear was then applied to the system. Depending on the initial packing fraction and the strain at which the shear is reversed, the force chain network built prior to the shear reversal may be destroyed completely or partially destroyed. Following the force chain weakening, when the reserve shear is continuously applied to the system, there is a force chain strengthening. Following each change of the system, contact forces of individual disks were measured by applying an inverse algorithm. We also kept track of the displacement and angle of rotation of every particle from frame to frame. We present the results for the structure failure and reconstruction during shear reversals. We also present data for stresses, contact force distributions and other statistical measures.

The Nature of Bonding in Bulk Tellurium Composed of One-Dimensional Helical Chains.

PubMed

Yi, Seho; Zhu, Zhili; Cai, Xiaolin; Jia, Yu; Cho, Jun-Hyung

2018-05-07

Bulk tellurium (Te) is composed of one-dimensional (1D) helical chains which have been considered to be coupled by van der Waals (vdW) interactions. However, on the basis of first-principles density functional theory calculations, we here propose a different bonding nature between neighboring chains: i.e., helical chains made of normal covalent bonds are connected together by coordinate covalent bonds. It is revealed that the lone pairs of electrons of Te atoms participate in forming coordinate covalent bonds between neighboring chains, where each Te atom behaves as both an electron donor to neighboring chains and an electron acceptor from neighboring chains. This ligand-metal-like bonding nature in bulk Te results in the same order of bulk moduli along the directions parallel and perpendicular to the chains, contrasting with the large anisotropy of bulk moduli in vdW crystals. We further find that the electron effective masses parallel and perpendicular to the chains are almost the same as each other, consistent with the observed nearly isotropic electrical resistivity. It is thus demonstrated that the normal/coordinate covalent bonds parallel/perpendicular to the chains in bulk Te lead to a minor anisotropy in structural and transport properties.

Ultracold bosons in a one-dimensional optical lattice chain: Newton's cradle and Bose enhancement effect

NASA Astrophysics Data System (ADS)

Wang, Ji-Guo; Yang, Shi-Jie

2017-05-01

We study a model to realize the long-distance correlated tunneling of ultracold bosons in a one-dimensional optical lattice chain. The model reveals the behavior of a quantum Newton's cradle, which is the perfect transfer between two macroscopic quantum states. Due to the Bose enhancement effect, we find that the resonantly tunneling through a Mott domain is greatly enhanced.

Optical Trapping of Ion Coulomb Crystals

NASA Astrophysics Data System (ADS)

Schmidt, Julian; Lambrecht, Alexander; Weckesser, Pascal; Debatin, Markus; Karpa, Leon; Schaetz, Tobias

2018-04-01

The electronic and motional degrees of freedom of trapped ions can be controlled and coherently coupled on the level of individual quanta. Assembling complex quantum systems ion by ion while keeping this unique level of control remains a challenging task. For many applications, linear chains of ions in conventional traps are ideally suited to address this problem. However, driven motion due to the magnetic or radio-frequency electric trapping fields sometimes limits the performance in one dimension and severely affects the extension to higher-dimensional systems. Here, we report on the trapping of multiple barium ions in a single-beam optical dipole trap without radio-frequency or additional magnetic fields. We study the persistence of order in ensembles of up to six ions within the optical trap, measure their temperature, and conclude that the ions form a linear chain, commonly called a one-dimensional Coulomb crystal. As a proof-of-concept demonstration, we access the collective motion and perform spectrometry of the normal modes in the optical trap. Our system provides a platform that is free of driven motion and combines advantages of optical trapping, such as state-dependent confinement and nanoscale potentials, with the desirable properties of crystals of trapped ions, such as long-range interactions featuring collective motion. Starting with small numbers of ions, it has been proposed that these properties would allow the experimental study of many-body physics and the onset of structural quantum phase transitions between one- and two-dimensional crystals.

Force-chain evolution in a two-dimensional granular packing compacted by vertical tappings

NASA Astrophysics Data System (ADS)

Iikawa, Naoki; Bandi, M. M.; Katsuragi, Hiroaki

2018-03-01

We experimentally study the statistics of force-chain evolution in a vertically-tapped two-dimensional granular packing by using photoelastic disks. In this experiment, the tapped granular packing is gradually compacted. During the compaction, the isotropy of grain configurations is quantified by measuring the deviator anisotropy derived from fabric tensor, and then the evolution of force-chain structure is quantified by measuring the interparticle forces and force-chain orientational order parameter. As packing fraction increases, the interparticle force increases and finally saturates to an asymptotic value. Moreover, the grain configurations and force-chain structures become isotropically random as the tapping-induced compaction proceeds. In contrast, the total length of force chains remains unchanged. From the correlations of those parameters, we find two relations: (i) a positive correlation between the isotropy of grain configurations and the disordering of force-chain orientations, and (ii) a negative correlation between the increasing of interparticle forces and the disordering of force-chain orientations. These relations are universally held regardless of the mode of particle motions with or without convection.

Defects in regular nanosystems and interference spectra at reemission of electromagnetic field attosecond pulses

NASA Astrophysics Data System (ADS)

Matveev, V. I.; Makarov, D. N.

2017-01-01

The effect of defects in nanostructured targets on interference spectra at the reemission of attosecond electromagnetic pulses has been considered. General expressions have been obtained for calculations of spectral distributions for one-, two-, and three-dimensional multiatomic nanosystems consisting of identical complex atoms with defects such as bends, vacancies, and breaks. Changes in interference spectra by a linear chain with several removed atoms (chain with breaks) and by a linear chain with a bend have been calculated as examples allowing a simple analytical representation. Generalization to two- and three-dimensional nanosystems has been developed.

The physics of a popsicle stick bomb

NASA Astrophysics Data System (ADS)

Sautel, Jérémy; Bourges, Andréane; Caussarieu, Aude; Plihon, Nicolas; Taberlet, Nicolas

2017-10-01

Popsicle sticks can be interlocked in the so-called "cobra weave" to form a chain under tension. When one end of the chain is released, the sticks rapidly disentangle, forming a traveling wave that propagates down the chain. In this paper, the properties of the traveling front are studied experimentally, and classical results from the theory of elasticity allow for a dimensional analysis of the height and speed of the traveling wave. The study presented here can help undergraduate students familiarize themselves with experimental techniques of image processing, and it also demonstrates the power of dimensional analysis and scaling laws.

Temperature-dependent charge transport mechanisms in carbon sphere/polyaniline composite

NASA Astrophysics Data System (ADS)

Nieves, Cesar A.; Martinez, Luis M.; Meléndez, Anamaris; Ortiz, Margarita; Ramos, Idalia; Pinto, Nicholas J.; Zimbovskaya, Natalya

2017-12-01

Charge transport in the temperature range 80 K < T < 300 K was studied in a composite of carbon spheres (CS), prepared via hydrothermal carbonization of sucrose, and the conducting polymer polyaniline (PANi). PANi was synthesized via the oxidative polymerization of aniline with ammonium peroxydisulfate (APS) in acidic media. The CS/PANi composite was prepared by coating the spheres with a thin polyaniline (PANi) film doped with hydrochloric acid (HCl) in situ during the polymerization process. Temperature dependent conductivity measurements show that three dimensional variable range hopping of electrons between polymeric chains in PANi-filled gaps between CS is the predominant transport mechanism through CS/PANi composites. The high conductivity of the CS/PANi composite makes the material attractive for the fabrication of devices and sensors.

Dispersion relations for circular single and double dusty plasma chains

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tkachenko, D. V.; Misko, V. R.; Sheridan, T. E.

2011-10-15

We derive dispersion relations for a system of identical particles confined in a two-dimensional annular harmonic well and which interact through a Yukawa potential, e.g., a dusty plasma ring. When the particles are in a single chain (i.e., a one-dimensional ring), we find a longitudinal acoustic mode and a transverse optical mode which show approximate agreement with the dispersion relation for a straight configuration for large radii of the ring. When the radius decreases, the dispersion relations modify: there appears an anticrossing of the modes near the crossing point resulting in a frequency gap between the lower and upper branchesmore » of the modified dispersion relations. For the double chain (i.e., a two-dimensional zigzag configuration), the dispersion relation has four branches: longitudinal acoustic and optical and transverse acoustic and optical.« less

Dispersion relations for circular single and double dusty plasma chains

NASA Astrophysics Data System (ADS)

Tkachenko, D. V.; Sheridan, T. E.; Misko, V. R.

2011-10-01

We derive dispersion relations for a system of identical particles confined in a two-dimensional annular harmonic well and which interact through a Yukawa potential, e.g., a dusty plasma ring. When the particles are in a single chain (i.e., a one-dimensional ring), we find a longitudinal acoustic mode and a transverse optical mode which show approximate agreement with the dispersion relation for a straight configuration for large radii of the ring. When the radius decreases, the dispersion relations modify: there appears an anticrossing of the modes near the crossing point resulting in a frequency gap between the lower and upper branches of the modified dispersion relations. For the double chain (i.e., a two-dimensional zigzag configuration), the dispersion relation has four branches: longitudinal acoustic and optical and transverse acoustic and optical.

Construction of three-dimensional DNA hydrogels from linear building blocks.

PubMed

Nöll, Tanja; Schönherr, Holger; Wesner, Daniel; Schopferer, Michael; Paululat, Thomas; Nöll, Gilbert

2014-08-04

A three-dimensional DNA hydrogel was generated by self-assembly of short linear double-stranded DNA (dsDNA) building blocks equipped with sticky ends. The resulting DNA hydrogel is thermoresponsive and the length of the supramolecular dsDNA structures varies with temperature. The average diffusion coefficients of the supramolecular dsDNA structures formed by self-assembly were determined by diffusion-ordered NMR spectroscopy (DOSY NMR) for temperatures higher than 60 °C. Temperature-dependent rheological measurements revealed a gel point of 42±1 °C. Below this temperature, the resulting material behaved as a true gel of high viscosity with values for the storage modulus G' being significantly larger than that for the loss modulus G''. Frequency-dependent rheological measurements at 20 °C revealed a mesh size (ξ) of 15 nm. AFM analysis of the diluted hydrogel in the dry state showed densely packed structures of entangled chains, which are also expected to contain multiple interlocked rings and catenanes. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

SAChES: Scalable Adaptive Chain-Ensemble Sampling.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Swiler, Laura Painton; Ray, Jaideep; Ebeida, Mohamed Salah

We present the development of a parallel Markov Chain Monte Carlo (MCMC) method called SAChES, Scalable Adaptive Chain-Ensemble Sampling. This capability is targed to Bayesian calibration of com- putationally expensive simulation models. SAChES involves a hybrid of two methods: Differential Evo- lution Monte Carlo followed by Adaptive Metropolis. Both methods involve parallel chains. Differential evolution allows one to explore high-dimensional parameter spaces using loosely coupled (i.e., largely asynchronous) chains. Loose coupling allows the use of large chain ensembles, with far more chains than the number of parameters to explore. This reduces per-chain sampling burden, enables high-dimensional inversions and the usemore » of computationally expensive forward models. The large number of chains can also ameliorate the impact of silent-errors, which may affect only a few chains. The chain ensemble can also be sampled to provide an initial condition when an aberrant chain is re-spawned. Adaptive Metropolis takes the best points from the differential evolution and efficiently hones in on the poste- rior density. The multitude of chains in SAChES is leveraged to (1) enable efficient exploration of the parameter space; and (2) ensure robustness to silent errors which may be unavoidable in extreme-scale computational platforms of the future. This report outlines SAChES, describes four papers that are the result of the project, and discusses some additional results.« less

Heavy fermion behavior in the quasi-one-dimensional Kondo lattice CeCo 2Ga 8

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Le; Fu, Zhaoming; Sun, Jianping

Dimensionality plays an essential role in determining the anomalous non-Fermi liquid properties in heavy fermion systems. So far most heavy fermion compounds are quasi-two-dimensional or three-dimensional. Here we report the synthesis and systematic investigations of the single crystals of the quasi-one-dimensional Kondo lattice CeCo 2Ga 8. Resistivity measurements at ambient pressure reveal the onset of coherence at T * ≈ 20 K and non-Fermi liquid behavior with linear temperature dependence over a decade in temperature from 2 to 0.1 K. The specific heat increases logarithmically with lowering temperature between 10 and 2 K and reaches 800 mJ/mol K 2 atmore » 1 K, suggesting that CeCo 2Ga 8 is a heavy fermion compound in the close vicinity of a quantum critical point. Resistivity measurements under pressure further confirm the non-Fermi liquid behavior in a large temperature–pressure range. The magnetic susceptibility is found to follow the typical behavior for a one-dimensional spin chain from 300 K down to T *, and first-principles calculations predict flat Fermi surfaces for the itinerant f-electron bands. These suggest that CeCo 2Ga 8 is a rare example of the quasi-one-dimensional Kondo lattice, but its non-Fermi liquid behaviors resemble those of the quasi-two-dimensional YbRh 2Si 2 family. The study of the quasi-one-dimensional CeCo 2Ga 8 family may therefore help us to understand the role of dimensionality on heavy fermion physics and quantum criticality.« less

Heavy fermion behavior in the quasi-one-dimensional Kondo lattice CeCo2Ga8

NASA Astrophysics Data System (ADS)

Wang, Le; Fu, Zhaoming; Sun, Jianping; Liu, Min; Yi, Wei; Yi, Changjiang; Luo, Yongkang; Dai, Yaomin; Liu, Guangtong; Matsushita, Yoshitaka; Yamaura, Kazunari; Lu, Li; Cheng, Jin-Guang; Yang, Yi-feng; Shi, Youguo; Luo, Jianlin

2017-07-01

Dimensionality plays an essential role in determining the anomalous non-Fermi liquid properties in heavy fermion systems. So far most heavy fermion compounds are quasi-two-dimensional or three-dimensional. Here we report the synthesis and systematic investigations of the single crystals of the quasi-one-dimensional Kondo lattice CeCo2Ga8. Resistivity measurements at ambient pressure reveal the onset of coherence at T * ≈ 20 K and non-Fermi liquid behavior with linear temperature dependence over a decade in temperature from 2 to 0.1 K. The specific heat increases logarithmically with lowering temperature between 10 and 2 K and reaches 800 mJ/mol K2 at 1 K, suggesting that CeCo2Ga8 is a heavy fermion compound in the close vicinity of a quantum critical point. Resistivity measurements under pressure further confirm the non-Fermi liquid behavior in a large temperature-pressure range. The magnetic susceptibility is found to follow the typical behavior for a one-dimensional spin chain from 300 K down to T *, and first-principles calculations predict flat Fermi surfaces for the itinerant f-electron bands. These suggest that CeCo2Ga8 is a rare example of the quasi-one-dimensional Kondo lattice, but its non-Fermi liquid behaviors resemble those of the quasi-two-dimensional YbRh2Si2 family. The study of the quasi-one-dimensional CeCo2Ga8 family may therefore help us to understand the role of dimensionality on heavy fermion physics and quantum criticality.

Heavy fermion behavior in the quasi-one-dimensional Kondo lattice CeCo 2Ga 8

DOE PAGES

Wang, Le; Fu, Zhaoming; Sun, Jianping; ...

2017-07-04

Dimensionality plays an essential role in determining the anomalous non-Fermi liquid properties in heavy fermion systems. So far most heavy fermion compounds are quasi-two-dimensional or three-dimensional. Here we report the synthesis and systematic investigations of the single crystals of the quasi-one-dimensional Kondo lattice CeCo 2Ga 8. Resistivity measurements at ambient pressure reveal the onset of coherence at T * ≈ 20 K and non-Fermi liquid behavior with linear temperature dependence over a decade in temperature from 2 to 0.1 K. The specific heat increases logarithmically with lowering temperature between 10 and 2 K and reaches 800 mJ/mol K 2 atmore » 1 K, suggesting that CeCo 2Ga 8 is a heavy fermion compound in the close vicinity of a quantum critical point. Resistivity measurements under pressure further confirm the non-Fermi liquid behavior in a large temperature–pressure range. The magnetic susceptibility is found to follow the typical behavior for a one-dimensional spin chain from 300 K down to T *, and first-principles calculations predict flat Fermi surfaces for the itinerant f-electron bands. These suggest that CeCo 2Ga 8 is a rare example of the quasi-one-dimensional Kondo lattice, but its non-Fermi liquid behaviors resemble those of the quasi-two-dimensional YbRh 2Si 2 family. The study of the quasi-one-dimensional CeCo 2Ga 8 family may therefore help us to understand the role of dimensionality on heavy fermion physics and quantum criticality.« less

Temperature and chain length dependence of ultrafast vibrational dynamics of thiocyanate in alkylimidazolium ionic liquids: A random walk on a rugged energy landscape.

PubMed

Brinzer, Thomas; Garrett-Roe, Sean

2017-11-21

Ultrafast two-dimensional infrared spectroscopy of a thiocyanate vibrational probe (SCN - ) was used to investigate local dynamics in alkylimidazolium bis-[trifluoromethylsulfonyl]imide ionic liquids ([Im n,1 ][Tf 2 N], n = 2, 4, 6) at temperatures from 5 to 80 °C. The rate of frequency fluctuations reported by SCN - increases with increasing temperature and decreasing alkyl chain length. Temperature-dependent correlation times scale proportionally to temperature-dependent bulk viscosities of each ionic liquid studied. A multimode Brownian oscillator model demonstrates that very low frequency (<10 cm -1 ) modes primarily drive the observed spectral diffusion and that these modes broaden and blue shift on average with increasing temperature. An Arrhenius analysis shows activation barriers for local motions around the probe between 5.5 and 6.5 kcal/mol that are very similar to those for translational diffusion of ions. [Im 6,1 ][Tf 2 N] shows an unexpected decrease in activation energy compared to [Im 4,1 ][Tf 2 N] that may be related to mesoscopically ordered polar and nonpolar domains. A model of dynamics on a rugged potential energy landscape provides a unifying description of the observed Arrhenius behavior and the Brownian oscillator model of the low frequency modes.

Internal friction and mode relaxation in a simple chain model.

PubMed

Fugmann, S; Sokolov, I M

2009-12-21

We consider the equilibrium relaxation properties of the end-to-end distance and of the principal components in a one-dimensional polymer chain model with nonlinear interaction between the beads. While for the single-well potentials these properties are similar to the ones of a Rouse chain, for the double-well interaction potentials, modeling internal friction, they differ vastly from the ones of the harmonic chain at intermediate times and intermediate temperatures. This minimal description within a one-dimensional model mimics the relaxation properties found in much more complex polymer systems. Thus, the relaxation time of the end-to-end distance may grow by orders of magnitude at intermediate temperatures. The principal components (whose directions are shown to coincide with the normal modes of the harmonic chain, whatever interaction potential is assumed) not only display larger relaxation times but also subdiffusive scaling.

Unusual magnetic excitations in the weakly ordered spin- 1 2 chain antiferromagnet Sr 2 CuO 3 : Possible evidence for Goldstone magnon coupled with the amplitude mode

DOE PAGES

Sergeicheva, E. G.; Sosin, S. S.; Prozorova, L. A.; ...

2017-01-18

We report on an electron spin resonance (ESR) study of a nearly one-dimensional (1D) spin-1/2 chain antiferromagnet, Sr 2CuO 3, with extremely weak magnetic ordering. The ESR spectra at T > T N, in the disordered Luttinger-spin-liquid phase, reveal nearly ideal Heisenberg-chain behavior with only a very small, field-independent linewidth, ~1/T. In the ordered state, below T N, we identify field-dependent antiferromagnetic resonance modes, which are well described by pseudo-Goldstone magnons in the model of a collinear biaxial antiferromagnet. Additionally, we observe a major resonant mode with unusual and strongly anisotropic properties, which is not anticipated by the conventional theorymore » of Goldstone spin waves. Lastly, we propose that this unexpected magnetic excitation can be attributed to a field-independent magnon mode renormalized due to its interaction with the high-energy amplitude (Higgs) mode in the regime of weak spontaneous symmetry breaking.« less

Scaling of the polarization amplitude in quantum many-body systems in one dimension

NASA Astrophysics Data System (ADS)

Kobayashi, Ryohei; Nakagawa, Yuya O.; Fukusumi, Yoshiki; Oshikawa, Masaki

2018-04-01

Resta proposed a definition of the electric polarization in one-dimensional systems in terms of the ground-state expectation value of the large gauge transformation operator. Vanishing of the expectation value in the thermodynamic limit implies that the system is a conductor. We study Resta's polarization amplitude (expectation value) in the S =1 /2 XXZ chain and its several generalizations, in the gapless conducting Tomonaga-Luttinger liquid phase. We obtain an analytical expression in the lowest-order perturbation theory about the free fermion point (XY chain) and an exact result for the Haldane-Shastry model with long-range interactions. We also obtain numerical results, mostly using the exact diagonalization method. We find that the amplitude exhibits a power-law scaling in the system size (chain length) and vanishes in the thermodynamic limit. On the other hand, the exponent depends on the model even when the low-energy limit is described by the Tomonaga-Luttinger liquid with the same Luttinger parameter. We find that a change in the exponent occurs when the Umklapp term(s) are eliminated, suggesting the importance of the Umklapp terms.

Robust thermal quantum correlation and quantum phase transition of spin system on fractal lattices

NASA Astrophysics Data System (ADS)

Xu, Yu-Liang; Zhang, Xin; Liu, Zhong-Qiang; Kong, Xiang-Mu; Ren, Ting-Qi

2014-06-01

We investigate the quantum correlation measured by quantum discord (QD) for thermalized ferromagnetic Heisenberg spin systems in one-dimensional chains and on fractal lattices using the decimation renormalization group approach. It is found that the QD between two non-nearest-neighbor end spins exhibits some interesting behaviors which depend on the anisotropic parameter Δ, the temperature T, and the size of system L. With increasing Δ continuously, the QD possesses a cuspate change at Δ = 0 which is a critical point of quantum phase transition (QPT). There presents the "regrowth" tendency of QD with increasing T at Δ < 0, in contrast to the "growth" of QD at Δ > 0. As the size of the system L becomes large, there still exists considerable thermal QD between long-distance end sites in spin chains and on the fractal lattices even at unentangled states, and the long-distance QD can spotlight the presence of QPT. The robustness of QD on the diamond-type hierarchical lattices is stronger than that in spin chains and Koch curves, which indicates that the fractal can affect the behaviors of quantum correlation.

Probing quasi-one-dimensional band structures by plasmon spectroscopy

NASA Astrophysics Data System (ADS)

Lichtenstein, T.; Mamiyev, Z.; Braun, C.; Sanna, S.; Schmidt, W. G.; Tegenkamp, C.; Pfnür, H.

2018-04-01

The plasmon dispersion is inherently related to the continuum of electron-hole pair excitations. Therefore, the comparison of this continuum, as derived from band structure calculations, with experimental data of plasmon dispersion, can yield direct information about the form of the occupied as well as the unoccupied band structure in the vicinity of the Fermi level. The relevance of this statement is illustrated by a detailed analysis of plasmon dispersions in quasi-one-dimensional systems combining experimental electron energy loss spectroscopy with quantitative density-functional theory (DFT) calculations. Si(557)-Au and Si(335)-Au with single atomic chains per terrace are compared with the Si(775)-Au system, which has a double Au chain on each terrace. We demonstrate that both hybridization between Si surface states and the Au chains as well as electronic correlations lead to increasing deviations from the nearly free electron picture that is suggested by a too simple interpretation of data of angular resolved photoemission (ARPES) of these systems, particularly for the double chain system. These deviations are consistently predicted by the DFT calculations. Thus also dimensional crossover can be explained.

3D Microperiodic Hydrogel Scaffolds for Robust Neuronal Cultures

PubMed Central

Hanson Shepherd, Jennifer N.; Parker, Sara T.; Shepherd, Robert F.; Gillette, Martha U.; Lewis, Jennifer A.; Nuzzo, Ralph G.

2011-01-01

Three-dimensional (3D) microperiodic scaffolds of poly(2-hydroxyethyl methacrylate) (pHEMA) have been fabricated by direct-write assembly of a photopolymerizable hydrogel ink. The ink is initially composed of physically entangled pHEMA chains dissolved in a solution of HEMA monomer, comonomer, photoinitiator and water. Upon printing 3D scaffolds of varying architecture, the ink filaments are exposed to UV light, where they are transformed into an interpenetrating hydrogel network of chemically cross-linked and physically entangled pHEMA chains. These 3D microperiodic scaffolds are rendered growth compliant for primary rat hippocampal neurons by absorption of polylysine. Neuronal cells thrive on these scaffolds, forming differentiated, intricately branched networks. Confocal laser scanning microscopy reveals that both cell distribution and extent of neuronal process alignment depend upon scaffold architecture. This work provides an important step forward in the creation of suitable platforms for in vitro study of sensitive cell types. PMID:21709750

Generalizing the correlated chromophore domain model of reversible photodegradation to include the effects of an applied electric field

NASA Astrophysics Data System (ADS)

Anderson, Benjamin; Kuzyk, Mark G.

2014-03-01

All observations of photodegradation and self-healing follow the predictions of the correlated chromophore domain model [Ramini et al., Polym. Chem. 4, 4948 (2013), 10.1039/c3py00263b]. In the present work, we generalize the domain model to describe the effects of an electric field by including induced dipole interactions between molecules in a domain by means of a self-consistent field approach. This electric field correction is added to the statistical mechanical model to calculate the distribution of domains that are central to healing. Also included in the model are the dynamics due to the formation of an irreversibly damaged species, which we propose involves damage to the polymer mediated through energy transfer from a dopant molecule after absorbing a photon. As in previous studies, the model with one-dimensional domains best explains all experimental data of the population as a function of time, temperature, intensity, concentration, and now applied electric field. Though the precise nature of a domain is yet to be determined, the fact that only one-dimensional domain models are consistent with observations suggests that they might be made of correlated dye molecules along polymer chains. Furthermore, the voltage-dependent measurements suggest that the largest polarizability axis of the molecules are oriented perpendicular to the chain.

Some Correlation Functions in Matrix Product Ground States of One-Dimensional Two-State Chains

NASA Astrophysics Data System (ADS)

Shariati, Ahmad; Aghamohammadi, Amir; Fatollahi, Amir H.; Khorrami, Mohammad

2014-04-01

Consider one-dimensional chains with nearest neighbour interactions, for which to each site correspond two independent states (say up and down), and the ground state is a matrix product state. It has been shown [23] that for such systems, the ground states are linear combinations of specific vectors which are essentially direct products of specific numbers of ups and downs, symmetrized in a generalized manner. By a generalized manner, it is meant that the coefficient corresponding to the interchange of states of two sites, in not necessarily plus one or minus one, but a phase which depends on the Hamiltonian and the position of the two sites. Such vectors are characterized by a phase χ, the N-th power of which is one (where N is the number of sites), and an integer. Corresponding to χ, there is another integer M which is the smallest positive integer that χM is one. Two classes of correlation functions for such systems (basically correlation functions for such vectors) are calculated. The first class consists of correlation functions of tensor products of one-site diagonal observables; the second class consists of correlation functions of tensor products of less than M one-site observables (but not necessarily diagonal).

Translocation of a Polymer Chain across a Nanopore: A Brownian Dynamics Simulation Study

NASA Technical Reports Server (NTRS)

Tian, Pu; Smith, Grant D.

2003-01-01

We carried out Brownian dynamics simulation studies of the translocation of single polymer chains across a nanosized pore under the driving of an applied field (chemical potential gradient). The translocation process can be either dominated by the entropic barrier resulted from restricted motion of flexible polymer chains or by applied forces (or chemical gradient across the wall), we focused on the latter case in our studies. Calculation of radius of gyrations at the two opposite sides of the wall shows that the polymer chains are not in equilibrium during the translocation process. Despite this fact, our results show that the one-dimensional diffusion and the nucleation model provide an excellent description of the dependence of average translocation time on the chemical potential gradients, the polymer chain length and the solvent viscosity. In good agreement with experimental results and theoretical predictions, the translocation time distribution of our simple model shows strong non-Gaussian characteristics. It is observed that even for this simple tubelike pore geometry, more than one peak of translocation time distribution can be generated for proper pore diameter and applied field strengths. Both repulsive Weeks-Chandler-Anderson and attractive Lennard-Jones polymer-nanopore interaction were studied, attraction facilitates the translocation process by shortening the total translocation time and dramatically improve the capturing of polymer chain. The width of the translocation time distribution was found to decrease with increasing temperature, increasing field strength, and decreasing pore diameter.

Band structures in coupled-cluster singles-and-doubles Green's function (GFCCSD)

NASA Astrophysics Data System (ADS)

Furukawa, Yoritaka; Kosugi, Taichi; Nishi, Hirofumi; Matsushita, Yu-ichiro

2018-05-01

We demonstrate that the coupled-cluster singles-and-doubles Green's function (GFCCSD) method is a powerful and prominent tool drawing the electronic band structures and the total energies, which many theoretical techniques struggle to reproduce. We have calculated single-electron energy spectra via the GFCCSD method for various kinds of systems, ranging from ionic to covalent and van der Waals, for the first time: the one-dimensional LiH chain, one-dimensional C chain, and one-dimensional Be chain. We have found that the bandgap becomes narrower than in HF due to the correlation effect. We also show that the band structures obtained from the GFCCSD method include both quasiparticle and satellite peaks successfully. Besides, taking one-dimensional LiH as an example, we discuss the validity of restricting the active space to suppress the computational cost of the GFCCSD method. We show that the calculated results without bands that do not contribute to the chemical bonds are in good agreement with full-band calculations. With the GFCCSD method, we can calculate the total energies and spectral functions for periodic systems in an explicitly correlated manner.

A theoretical investigation of one-dimensional lithium-bonded chain: enhanced first hyperpolarizability and little red-shift.

PubMed

Ma, Fang; Bai, Dongsheng; Xu, Hongliang

2014-12-01

We present a theoretical investigation of the electric properties of two kinds of one-dimensional lithium bonded chains: (NC-Li)n and (NC-CC-Li)n (n = 1-8). The resulting (NC-Li)n and (NC-CC-Li)n were found to exhibit enhanced first hyperpolarizabilities (β 0) with increasing n, and a slight change in the absorption maximum wavelength λmax at the crucial transition. Comparing with (NC-Li)n, (NC-CC-Li)n exhibited particularly drastically enhanced β 0 values due to clearly enhanced coupled oscillators and double-degenerated charge transitions. β 0 is known to be the microscopic origin of the second-order non-linear optical (NLO) property, and λmax is an approximate measure of the transparency achievable, thus both are important indices of high-performance NLO molecules. Therefore, our investigations into one-dimensional lithium bond chains will be beneficial to understanding the relationship between β 0 and λmax, thus aiding the design of one-dimensional NLO materials with excellent transparence-efficiency.

Measuring the excitations in a new S  =  1/2 quantum spin chain material with competing interactions

NASA Astrophysics Data System (ADS)

Rule, K. C.; Mole, R. A.; Zanardo, J.; Krause-Heuer, A.; Darwish, T.; Lerch, M.; Yu, D.

2018-05-01

Recently a new one-dimensional (1D) quantum spin chain system has been reported: catena-dichloro(2-Cl-3Mpy)copper(II), (where 2-Cl-3Mpy=2-chloro-3-methylpyridine). Preliminary calculations and bulk magnetic property measurements indicate that this system does not undergo magnetic ordering down to 1.8 K and is a prime candidate for investigating frustration in a J 1/J 2 system (where the nearest neighbour interactions, J 1, are ferromagnetic and the next nearest neighbour interactions, J 2, are antiferromagnetic). Calculations predicted three possible magnetic interaction strengths for J 1 below 6 meV depending on the orientation of the ligand. For one of the predicted J 1 values, the existence of a quantum critical point is implied. A deuterated sample of catena-dichloro(2-Cl-3Mpy)copper(II) was synthesised and the excitations measured using inelastic neutron scattering. Scattering indicated the most likely scenario involves spin-chains where each chain consists of only one of the three possible magnetic excitations in this material, rather than the completely random array of exchange interactions within each chain as predicted by Herringer et al (2014 Chem. Eur. J. 20 8355–62). This indicates the possibility of tuning the chemical structure to favour a system which may exhibit a quantum critical point.

Measuring the excitations in a new S  =  1/2 quantum spin chain material with competing interactions.

PubMed

Rule, K C; Mole, R A; Zanardo, J; Krause-Heuer, A; Darwish, T; Lerch, M; Yu, D

2018-05-31

Recently a new one-dimensional (1D) quantum spin chain system has been reported: catena-dichloro(2-Cl-3Mpy)copper(II), (where 2-Cl-3Mpy=2-chloro-3-methylpyridine). Preliminary calculations and bulk magnetic property measurements indicate that this system does not undergo magnetic ordering down to 1.8 K and is a prime candidate for investigating frustration in a J 1 /J 2 system (where the nearest neighbour interactions, J 1 , are ferromagnetic and the next nearest neighbour interactions, J 2 , are antiferromagnetic). Calculations predicted three possible magnetic interaction strengths for J 1 below 6 meV depending on the orientation of the ligand. For one of the predicted J 1 values, the existence of a quantum critical point is implied. A deuterated sample of catena-dichloro(2-Cl-3Mpy)copper(II) was synthesised and the excitations measured using inelastic neutron scattering. Scattering indicated the most likely scenario involves spin-chains where each chain consists of only one of the three possible magnetic excitations in this material, rather than the completely random array of exchange interactions within each chain as predicted by Herringer et al (2014 Chem. Eur. J. 20 8355-62). This indicates the possibility of tuning the chemical structure to favour a system which may exhibit a quantum critical point.

Structural and magnetic characterization of the one-dimensional S = 5/2 antiferromagnetic chain system SrMn(VO 4)(OH)

DOE PAGES

Sanjeewa, Liurukara D.; Garlea, Vasile O.; McGuire, Michael A.; ...

2016-06-06

The descloizite-type compound, SrMn(VO 4)(OH), was synthesized as large single crystals (1-2mm) using a high-temperature high-pressure hydrothermal technique. X-ray single crystal structure analysis reveals that the material crystallizes in the acentric orthorhombic space group of P2 12 12 1 (no. 19), Z = 4. The structure exhibits a one-dimensional feature, with [MnO 4] chains propagating along the a-axis which are interconnected by VO 4 tetrahedra. Raman and infrared spectra were obtained to identify the fundamental vanadate and hydroxide vibrational modes. Magnetization data reveal a broad maximum at approximately 80 K, arising from one-dimensional magnetic correlations with intrachain exchange constant ofmore » J/k B = 9.97(3) K between nearest Mn neighbors and a canted antiferromagnetic behavior below T N = 30 K. Single crystal neutron diffraction at 4 K yielded a magnetic structure solution in the lower symmetry of the magnetic space group P2 1 with two unique chains displaying antiferromagnetically ordered Mn moments oriented nearly perpendicular to the chain axis. Lastly, the presence of the Dzyaloshinskii Moriya antisymmetric exchange interaction leads to a slight canting of the spins and gives rise to a weak ferromagnetic component along the chain direction.« less

Boundary versus bulk behavior of time-dependent correlation functions in one-dimensional quantum systems

NASA Astrophysics Data System (ADS)

Eliëns, I. S.; Ramos, F. B.; Xavier, J. C.; Pereira, R. G.

2016-05-01

We study the influence of reflective boundaries on time-dependent responses of one-dimensional quantum fluids at zero temperature beyond the low-energy approximation. Our analysis is based on an extension of effective mobile impurity models for nonlinear Luttinger liquids to the case of open boundary conditions. For integrable models, we show that boundary autocorrelations oscillate as a function of time with the same frequency as the corresponding bulk autocorrelations. This frequency can be identified as the band edge of elementary excitations. The amplitude of the oscillations decays as a power law with distinct exponents at the boundary and in the bulk, but boundary and bulk exponents are determined by the same coupling constant in the mobile impurity model. For nonintegrable models, we argue that the power-law decay of the oscillations is generic for autocorrelations in the bulk, but turns into an exponential decay at the boundary. Moreover, there is in general a nonuniversal shift of the boundary frequency in comparison with the band edge of bulk excitations. The predictions of our effective field theory are compared with numerical results obtained by time-dependent density matrix renormalization group (tDMRG) for both integrable and nonintegrable critical spin-S chains with S =1 /2 , 1, and 3 /2 .

Highly conformationally constrained halogenated 6-spiroepoxypenicillins as probes for the bioactive side-chain conformation of benzylpenicillin

NASA Astrophysics Data System (ADS)

Shute, Richard E.; Jackson, David E.; Bycroft, Barrie W.

1989-06-01

The halogenated 6-spiroepoxypenicillins are a series of novel semisynthetic β-lactam compounds with highly conformationally restricted side chains incorporating an epoxide. Their biological activity profiles depend crucially on the configuration at position C-3 of that epoxide. In derivatives with aromatic-containing side chains, e.g., anilide, the 3 R-compounds possess notable Gram-positive antibacterial activity and potent β-lactamase inhibitory properties. The comparable 3S-compounds are antibacterially inactive, but retain β-lactamase inhibitory activity. Using the molecular simulation programs COSMIC and ASTRAL, we attempted to map a putative, lipophilic accessory binding site on the PBPs that must interact with the side-chain aromatic residue. Comparative computer-assisted modelling of the 3 R, and 3 S-anilides, along with benzylpenicillin, indicated that the available conformational space at room temperature for the side chains of the 3 R and the 3 S-anilides was mutually exclusive. The conformational space for the more flexible benzylpenicillin could accommodate the side chains of both the constrained penicillin derivatives. By a combination of van der Waals surface calculations and a pharmacophoric distance approach, closely coincident conformers of the 3 R-anilide and benzylpenicillin were identified. These conformers must be related to the antibacterial, `bioactive' conformer for the classical β-lactam antibiotics. From these proposed bioactive conformations, a model for the binding of benzylpenicillin to the PBPs relating the three-dimensional arrangement of a putative lipophilic S2-subsite, specific for the side-chain aromatic moiety, and the 3 α-carboxylate functionality is presented.

Quantum interference on electron scattering in graphene by carbon impurities in underlying h -BN

NASA Astrophysics Data System (ADS)

Kaneko, Tomoaki; Koshino, Mikito; Saito, Riichiro

2017-03-01

Electronic structures and transport properties of graphene on h -BN with carbon impurities are investigated by first-principles calculation and the tight-binding model. We show that the coupling between the impurity level and the graphene's Dirac cone sensitively depends on the impurity position, and in particular, it nearly vanishes when the impurity is located right below the center of the six membered ring of graphene. The Bloch phase factor at the Brillouin zone edge plays a decisive role in the cancellation of the hopping integrals. The impurity position dependence on the electronic structures of graphene on h -BN is investigated by the first-principles calculation, and its qualitative feature is well explained by a tight-binding model with graphene and a single impurity site. We also propose a simple one-dimensional chain-impurity model to analytically describe the role of the quantum interference in the position-dependent coupling.

A two-dimensional ZnII coordination polymer constructed from benzene-1,2,3-tricarboxylic acid and N,N'-bis[(pyridin-4-yl)methylidene]hydrazine.

PubMed

Wang, Xiangfei; Yang, Fang; Tang, Meng; Yuan, Limin; Liu, Wenlong

2015-07-01

The hydrothermal synthesis of the novel complex poly[aqua(μ4-benzene-1,2,3-tricarboxylato)[μ2-4,4'-(hydrazine-1,2-diylidenedimethanylylidene)dipyridine](μ3-hydroxido)dizinc(II)], [Zn(C9H3O6)(OH)(C12H10N4)(H2O)]n, is described. The benzene-1,2,3-tricarboxylate ligand connects neighbouring Zn4(OH)2 secondary building units (SBUs) producing an infinite one-dimensional chain. Adjacent one-dimensional chains are connected by the N,N'-bis[(pyridin-4-yl)methylidene]hydrazine ligand, forming a two-dimensional layered structure. Adjacent layers are stacked to generate a three-dimensional supramolecular architecture via O-H...O hydrogen-bond interactions. The thermal stability of this complex is described and the complex also appears to have potential for application as a luminescent material.

Structural variations and dielectric properties of (Bi1-xL ax ) 2Si O5 (0 ≤x ≤0.1 ): Polycrystallines synthesized by crystallization of Bi-Si-O and Bi-La-Si-O glasses

NASA Astrophysics Data System (ADS)

Taniguchi, Hiroki; Tatewaki, Shingo; Yasui, Shintaro; Fujii, Yasuhiro; Yamaura, Jun-ichi; Terasaki, Ichiro

2018-04-01

This paper focuses on effects of isovalent La substitution on the crystal structure and dielectric properties of ferroelectric B i2Si O5 . Polycrystalline samples of (Bi1-xL ax ) 2Si O5 are synthesized by crystallization of Bi-Si-O and Bi-La-Si-O glasses with a composition range of 0 ≤x ≤0.1 . The crystal structure changes from monoclinic to tetragonal with increasing La-substitution rate x at room temperature. This structural variation stems from the change in orientation of Si O4 tetrahedra that form one-dimensional chains when they are in the ordered configuration, thus suggesting that lone-pair electrons play an important role in sustaining one-dimensional chains of Si O4 tetrahedra. Synchronizing with the disordering of Si O4 chains, ferroelectric phase transition temperature of (Bi1-xL ax ) 2Si O5 sharply decreases as x increases, and ferroelectricity finally vanishes at around x =0.03 . The present results demonstrate that lone-pair electrons of Bi play an important role in the ferroelectricity of B i2Si O5 through propping the ordered structure of one-dimensional Si O4 chains with stereochemical activity. Furthermore, an additional phase transition has been first discovered in the low-temperature region of (Bi1-xL ax ) 2Si O5 with x ≤0.01 , where the ordered one-dimensional Si O4 chains remain.

Characterization of one-dimensional molecular chains of 4,4'-biphenyl diisocyanide on Au(111) by scanning tunneling microscopy

DOE PAGES

Zhou, Jing; Li, Yan; Zahl, Percy; ...

2015-03-14

The morphology and electronic structure of vapor deposited 4,4'-biphenyldiisocyanide (BPDI) on a Au(111) surface were investigated using variable-temperature scanning tunneling microscopy (STM). When deposited at room temperature, BPDI molecules form one-dimensional molecular chains similar to that recently observed for the structurally related 1,4-phenyl diisocyanide (PDI). Compared to PDI, the longer periodicity for the BPDI molecular chains is consistent with the addition of a second phenyl ring and supports a structural model in which the BPDI molecules lie parallel to the surface and interconnected by Au-adatoms. The molecular chains are mostly aligned along the [110] direction of the Au(111) substrate, butmore » exhibit frequent changes in angle that are consistent with directions between fcc and hcp three-fold hollow sites. Dispersion-corrected density functional theory calculations for one-dimensional chains of BPDI molecules bound end-to-end via their isocyanide groups to Au-adatoms reproduce the observed periodicity of the chains and show that this morphology is energetically favored over upright binding with one free –NC group. The spatially resolved conductance (dI/dV) map for BPDI on Au(111) exhibits a feature centered at -0.67 eV below the Fermi level which are delocalized along the chain with maxima at the Au-adatom and biphenyl positions. This occupied resonant feature is close to that previously observed for the PDI in both photoemission and conductance measurements and is attributed to an occupied interfacial state resulting from BPDI-Au interactions« less

Adsorption of poly(ethylene succinate) chain onto graphene nanosheets: A molecular simulation.

PubMed

Kelich, Payam; Asadinezhad, Ahmad

2016-09-01

Understanding the interaction between single polymer chain and graphene nanosheets at local and global length scales is essential for it underlies the mesoscopic properties of polymer nanocomposites. A computational attempt was then performed using atomistic molecular dynamics simulation to gain physical insights into behavior of a model aliphatic polyester, poly(ethylene succinate), single chain near graphene nanosheets, where the effects of the polymer chain length, graphene functionalization, and temperature on conformational properties of the polymer were studied comparatively. Graphene functionalization was carried out through extending the parameters set of an all-atom force field. The results showed a significant conformational transition of the polymer chain from three-dimensional statistical coil, in initial state, to two-dimensional fold, in final state, during adsorption on graphene. The conformational order, overall shape, end-to-end separation statistics, and mobility of the polymer chain were found to be influenced by the graphene functionalization, temperature, and polymer chain length. Furthermore, the polymer chain dynamics mode during adsorption on graphene was observed to transit from normal diffusive to slow subdiffusive mode. The findings from this computational study could shed light on the physics of the early stages of aliphatic polyester chain organization induced by graphene. Copyright © 2016 Elsevier Inc. All rights reserved.

Frustrated magnetism in the spin–chain metal Yb 2Fe 12P 7

DOE PAGES

Baumbach, Ryan E.; Hamlin, James J.; Janoschek, Marc; ...

2016-01-08

Here, magnetization measurements for magnetic fieldsmore » $${{\\mu}_{0}}H$$ up to 60 T are reported for the noncentrosymmetric spin–chain metal Yb 2Fe 12P 7. These measurements reveal behavior that is consistent with Ising-like spin chain magnetism that produces pronounced spin degeneracy. In particular, we find that although a Brillouin field dependence is observed in M( H) for $$H\\bot ~c$$ with a saturation moment that is close to the expected value for free ions of Yb 3+, non-Brillouin-like behavior is seen for $$H~\\parallel ~c$$ with an initial saturation moment that is nearly half the free ion value. In addition, hysteretic behavior that extends above the ordering temperature $${{T}_{\\text{M}}}$$ is seen for $$H~\\parallel ~c$$ but not for $$H~\\bot ~c$$ , suggesting out-of-equilibrium physics. This point of view is strengthened by the observation of a spin reconfiguration in the ordered state for $$H~\\parallel ~c$$ which is only seen for $$T\\leqslant {{T}_{\\text{M}}}$$ and after polarizing the spins. Together with the heat capacity data, these results suggest that the anomalous low temperature phenomena that were previously reported are driven by spin degeneracy that is related to the Ising-like one dimensional chain-like configuration of the Yb ions.« less

The enzymes of biotin dependent CO2 metabolism: What structures reveal about their reaction mechanisms

PubMed Central

Waldrop, Grover L; Holden, Hazel M; Maurice, Martin St

2012-01-01

Biotin is the major cofactor involved in carbon dioxide metabolism. Indeed, biotin-dependent enzymes are ubiquitous in nature and are involved in a myriad of metabolic processes including fatty acid synthesis and gluconeogenesis. The cofactor, itself, is composed of a ureido ring, a tetrahydrothiophene ring, and a valeric acid side chain. It is the ureido ring that functions as the CO2 carrier. A complete understanding of biotin-dependent enzymes is critically important for translational research in light of the fact that some of these enzymes serve as targets for anti-obesity agents, antibiotics, and herbicides. Prior to 1990, however, there was a dearth of information regarding the molecular architectures of biotin-dependent enzymes. In recent years there has been an explosion in the number of three-dimensional structures reported for these proteins. Here we review our current understanding of the structures and functions of biotin-dependent enzymes. In addition, we provide a critical analysis of what these structures have and have not revealed about biotin-dependent catalysis. PMID:22969052

Peculiar spectral statistics of ensembles of trees and star-like graphs

NASA Astrophysics Data System (ADS)

Kovaleva, V.; Maximov, Yu; Nechaev, S.; Valba, O.

2017-07-01

In this paper we investigate the eigenvalue statistics of exponentially weighted ensembles of full binary trees and p-branching star graphs. We show that spectral densities of corresponding adjacency matrices demonstrate peculiar ultrametric structure inherent to sparse systems. In particular, the tails of the distribution for binary trees share the ‘Lifshitz singularity’ emerging in the one-dimensional localization, while the spectral statistics of p-branching star-like graphs is less universal, being strongly dependent on p. The hierarchical structure of spectra of adjacency matrices is interpreted as sets of resonance frequencies, that emerge in ensembles of fully branched tree-like systems, known as dendrimers. However, the relaxational spectrum is not determined by the cluster topology, but has rather the number-theoretic origin, reflecting the peculiarities of the rare-event statistics typical for one-dimensional systems with a quenched structural disorder. The similarity of spectral densities of an individual dendrimer and of an ensemble of linear chains with exponential distribution in lengths, demonstrates that dendrimers could be served as simple disorder-less toy models of one-dimensional systems with quenched disorder.

Non-Arrhenius temperature dependence of the island density of one-dimensional Al chains on Si(100): A kinetic Monte Carlo study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Albia, Jason R.; Albao, Marvin A., E-mail: maalbao@uplb.edu.ph

Classical nucleation theory predicts that the evolution of mean island density with temperature during growth in one-dimensional systems obeys the Arrhenius relation. In this study, kinetic Monte Carlo simulations of a suitable atomistic lattice-gas model were performed to investigate the experimentally observed non-Arrhenius scaling behavior of island density in the case of one-dimensional Al islands grown on Si(100). Previously, it was proposed that adatom desorption resulted in a transition temperature signaling the departure from classical predictions. Here, the authors demonstrate that desorption above the transition temperature is not possible. Instead, the authors posit that the existence of a transition temperaturemore » is due to a combination of factors such as reversibility of island growth, presence of C-defects, adatom diffusion rates, as well as detachment rates at island ends. In addition, the authors show that the anomalous non-Arrhenius behavior vanishes when adatom binds irreversibly with C-defects as observed in In on Si(100) studies.« less

Superconductor-insulator transition in quasi-one-dimensional single-crystal Nb₂PdS₅ nanowires.

PubMed

Ning, Wei; Yu, Hongyan; Liu, Yequn; Han, Yuyan; Wang, Ning; Yang, Jiyong; Du, Haifeng; Zhang, Changjin; Mao, Zhiqiang; Liu, Ying; Tian, Mingliang; Zhang, Yuheng

2015-02-11

Superconductor-insulator transition (SIT) in one-dimensional (1D) nanowires attracts great attention in the past decade and remains an open question since contrasting results were reported in nanowires with different morphologies (i.e., granular, polycrystalline, or amorphous) or environments. Nb2PdS5 is a recently discovered low-dimensional superconductor with typical quasi-1D chain structure. By decreasing the wire diameter in the range of 100-300 nm, we observed a clear SIT with a 1D transport character driven by both the cross-sectional area and external magnetic field. We also found that the upper critical magnetic field (Hc2) decreases with the reduction of nanowire cross-sectional area. The temperature dependence of the resistance below Tc can be described by the thermally activated phase slip (TAPS) theory without any signature of quantum phase slips (QPS). These findings demonstrated that the enhanced Coulomb interactions with the shrinkage of the wire diameter competes with the interchain Josephson-like coupling may play a crucial role on the SIT in quasi-1D system.

Irreversible Markov chains in spin models: Topological excitations

NASA Astrophysics Data System (ADS)

Lei, Ze; Krauth, Werner

2018-01-01

We analyze the convergence of the irreversible event-chain Monte Carlo algorithm for continuous spin models in the presence of topological excitations. In the two-dimensional XY model, we show that the local nature of the Markov-chain dynamics leads to slow decay of vortex-antivortex correlations while spin waves decorrelate very quickly. Using a Fréchet description of the maximum vortex-antivortex distance, we quantify the contributions of topological excitations to the equilibrium correlations, and show that they vary from a dynamical critical exponent z∼ 2 at the critical temperature to z∼ 0 in the limit of zero temperature. We confirm the event-chain algorithm's fast relaxation (corresponding to z = 0) of spin waves in the harmonic approximation to the XY model. Mixing times (describing the approach towards equilibrium from the least favorable initial state) however remain much larger than equilibrium correlation times at low temperatures. We also describe the respective influence of topological monopole-antimonopole excitations and of spin waves on the event-chain dynamics in the three-dimensional Heisenberg model.

Evidence for single-chain magnet behavior in a Mn(III)-Ni(II) chain designed with high spin magnetic units: a route to high temperature metastable magnets.

PubMed

Clérac, Rodolphe; Miyasaka, Hitoshi; Yamashita, Masahiro; Coulon, Claude

2002-10-30

We herein present the synthesis, crystal structure, and magnetic properties of a new heterometallic chain of MnIII and NiII ions, [Mn2(saltmen)2Ni(pao)2(py)2](ClO4)2 (1) (saltmen2- = N,N'-(1,1,2,2-tetramethylethylene) bis(salicylideneiminate) and pao- = pyridine-2-aldoximate). The crystal structure of 1 was investigated by X-ray crystallographic analysis: compound 1 crystallized in monoclinic, space group C2/c (No. 15) with a = 21.140(3) A, b = 15.975(1) A, c = 18.6212(4) A, beta = 98.0586(4) degrees , V = 6226.5(7) A3, and Z = 4. This compound consists of two fragments, the out-of-plane dimer [Mn2(saltmen)2]2+ as a coordination acceptor building block and the neutral mononuclear unit [Ni(pao)2(py)2] as a coordination donor building block, forming an alternating chain having the repeating unit [-Mn-(O)2-Mn-ON-Ni-NO-]n. In the crystal structure, each chain is well separated with a minimum intermetallic distance between Mn and Ni ions of 10.39 A and with the absence of interchain pi overlaps between organic ligands. These features ensure a good magnetic isolation of the chains. The dc and ac magnetic measurements were performed on both the polycrystalline sample and the aligned single crystals of 1. Above 30 K, the magnetic susceptibility of this one-dimensional compound was successfully described in a mean field approximation as an assembly of trimers (Mn...Ni...Mn) with a NiII...MnIII antiferromagnetic interaction (J = -21 K) connected through a ferromagnetic MnIII...MnIII interaction (J'). However, the mean field theory fails to describe the magnetic behavior below 30 K emphasizing the one-dimensional magnetic character of the title compound. Between 5 and 15 K, the susceptibility in the chain direction was fitted to a one-dimensional Ising model leading to the same value of J'. Hysteresis loops are observed below 3.5 K, indicating a magnet-type behavior. In the same range of temperature, combined ac and dc measurements show a slow relaxation of the magnetization. This result indicates the presence of a metastable state without magnetic long-range order. This material is the first experimental design of a heterometallic chain with ST = 3 magnetic units showing a "single-chain magnet" behavior predicted in 1963 by R. J. Glauber for an Ising one-dimensional system. This work opens new perspectives for one-dimensional systems to obtain high temperature metastable magnets by combining high spin magnetic units, strong interunit interactions, and uniaxial anisotropy.

Combinatorial approach to the representation of the Schur-Weyl duality in one-dimensional spin systems

NASA Astrophysics Data System (ADS)

Jakubczyk, Dorota; Jakubczyk, Paweł

2018-02-01

We propose combinatorial approach to the representation of Schur-Weyl duality in physical systems on the example of one-dimensional spin chains. Exploiting the Robinson-Schensted-Knuth algorithm, we perform decomposition of the dual group representations into irreducible representations in a fully combinatorial way. As representation space, we choose the Hilbert space of the spin chains, but this approach can be easily generalized to an arbitrary physical system where the Schur-Weyl duality works.

Rectified Proton Grotthuss Conduction Across a Long Water-Wire in the Test Nanotube of the Polytheonamide B Channel.

PubMed

Matsuki, Yuka; Iwamoto, Masayuki; Mita, Kenichiro; Shigemi, Kenji; Matsunaga, Shigeki; Oiki, Shigetoshi

2016-03-30

A hydrogen-bonded water-chain in a nanotube is highly proton conductive, and examining the proton flux under electric fields is crucial to understanding the one-dimensional Grotthuss conduction. Here, we exploited a nanotube-forming natural product, the peptide polytheonamide B (pTB), to examine proton conduction mechanisms at a single-molecule level. The pTB nanotube has a length of ∼40 Å that spans the membrane and a uniform inner diameter of 4 Å that holds a single-file water-chain. Single-channel proton currents were measured using planar lipid bilayers in various proton concentrations and membrane potentials (±400 mV). We found, surprisingly, that the current-voltage curves were asymmetric with symmetric proton concentrations in both solutions across the membrane (rectification). The proton flux from the C-terminal to the N-terminal end was 1.6 times higher than that from the opposite. At lower proton concentrations, the degree of rectification was attenuated, but with the addition of a pH-buffer (dichloroacetate) that supplies protons near the entrance, the rectification emerged. These results indicate that the permeation processes inside the pore generate the rectification, which is masked at low concentrations by the diffusion-limited access of protons to the pore entrance. The permeation processes were characterized by a discrete-state Markov model, in which hops of a proton followed by water-chain turnovers were implemented. The optimized model revealed that the water-chain turnover exhibited unusual voltage dependence, and the distinct voltage-dependencies of the forward and backward transition rates yielded the rectification. The pTB nanotube serves as a rectified proton conductor, and the design principles can be exploited for proton-conducting materials.

A New One-dimensional Quantum Material - Ta2Pd3Se8 Atomic Chain

NASA Astrophysics Data System (ADS)

Liu, Xue; Liu, Jinyu; Hu, Jin; Yue, Chunlei; Mao, Zhiqiang; Wei, Jiang; Antipina, Liubov; Sorokin, Pavel; Sanchez, Ana

Since the discovery of carbon nanotube, there has been a persistent effort to search for other one dimensional (1D) quantum systems. However, only a few examples have been found. We report a new 1D example - semiconducting Ta2Pd3Se8. We demonstrate that the Ta2Pd3Se8 nanowire as thin as 1.3nm can be easily obtained by applying simple mechanical exfoliation from its bulk counterpart. High resolution TEM shows an intrinsic 1D chain-like crystalline morphology on these nano wires, indicating weak bonding between these atomic chains. Theoretical calculation shows a direct bandgap structure, which evolves from 0.53eV in the bulk to 1.04eV in single atomic chain. The field effect transistor based on Ta2Pd3Se8 nanowire achieved a promising performance with 104On/Off ratio and 80 cm2V-1s-1 mobility. Low temperature transport study reflects two different mechanisms, variable range hopping and thermal activation, which dominate the transport properties at different temperature regimes. Ta2Pd3Se8 nanowire provides an intrinsic 1D material system for the study low dimensional condensed matter physics.

Rheo-optical two-dimensional (2D) near-infrared (NIR) correlation spectroscopy for probing strain-induced molecular chain deformation of annealed and quenched Nylon 6 films

NASA Astrophysics Data System (ADS)

Shinzawa, Hideyuki; Mizukado, Junji

2018-04-01

A rheo-optical characterization technique based on the combination of a near-infrared (NIR) spectrometer and a tensile testing machine is presented here. In the rheo-optical NIR spectroscopy, tensile deformations are applied to polymers to induce displacement of ordered or disordered molecular chains. The molecular-level variation of the sample occurring on short time scales is readily captured as a form of strain-dependent NIR spectra by taking an advantage of an acousto-optic tunable filter (AOTF) equipped with the NIR spectrometer. In addition, the utilization of NIR with much less intense absorption makes it possible to measure transmittance spectra of relatively thick samples which are often required for conventional tensile testing. An illustrative example of the rheo-optical technique is given with annealed and quenched Nylon 6 samples to show how this technique can be utilized to derive more penetrating insight even from the seemingly simple polymers. The analysis of the sets of strain-dependent NIR spectra suggests the presence of polymer structures undergoing different variations during the tensile elongation. For instance, the tensile deformation of the semi-crystalline Nylon 6 involves a separate step of elongation of the rubbery amorphous chains and subsequent disintegration of the rigid crystalline structure. Excess amount of crystalline phase in Nylon 6, however, results in the retardation of the elastic deformation mainly achieved by the amorphous structure, which eventually leads to the simultaneous orientation of both amorphous and crystalline structures.

A two-dimensional organic–inorganic hybrid compound, poly[(ethylenediamine)tri-μ-oxido-oxidocopper(II)molybdenum(VI)

PubMed Central

Gun, Ozgul; VanDerveer, Don; Emirdag-Eanes, Mehtap

2008-01-01

A new organic–inorganic two-dimensional hybrid compound, [CuMoO4(C2H8N2)], has been hydro­thermally synthesized at 443 K. The unit cell contains layers composed of CuN2O4 octa­hedra and MoO4 tetra­hedra. Corner-sharing MoO4 and CuN2O4 polyhedra form CuMoO4 bimetallic sites that are joined together through O atoms, forming an edge-sharing Cu2Mo2O4 chain along the c axis. The one-dimensional chains are further linked through bridging O atoms that join the Cu and Mo atoms into respective chains along the b axis, thus establishing layers in the bc plane. The ethyl­enediamine ligand is coordinated to the Cu atom through its two N atoms and is oriented perpendicularly to the two-dimensional –Cu—O—Mo– layers. The average distance between adjacent layers, as calculated by consideration of the closest and furthest distances between two layers, is 8.7 Å. The oxidation states of the Mo and Cu atoms of VI and II, respectively, were confirmed by bond-valence sum calculations. PMID:21200997

Beta-and gamma-turns in proteins revisited: a new set of amino acid turn-type dependent positional preferences and potentials.

PubMed

Guruprasad, K; Rajkumar, S

2000-06-01

The number of beta-turns in a representative set of 426 protein three-dimensional crystal structures selected from the recent Protein Data Bank has nearly doubled and the number of gamma-turns in a representative set of 320 proteins has increased over seven times since the previous analysis. Beta-turns (7153) and gamma-turns (911) extracted from these proteins were used to derive a revised set of type-dependent amino acid positional preferences and potentials. Compared with previous results, the preference for proline, methionine and tryptophan has increased and the preference for glutamine, valine, glutamic acid and alanine has decreased for beta-turns. Certain new amino acid preferences were observed for both turn types and individual amino acids showed turn-type dependent positional preferences. The rationale for new amino acid preferences are discussed in the light of hydrogen bonds and other interactions involving the turns. Where main-chain hydrogen bonds of the type NH(i + 3) --> CO(i) were not observed for some beta-turns, other main-chain hydrogen bonds or solvent interactions were observed that possibly stabilize such beta-turns. A number of unexpected isolated beta-turns with proline at i + 2 position were also observed. The NH(i + 2) --> CO(i) hydrogen bond was observed for almost all gamma-turns. Nearly 20% classic gamma-turns and 43% inverse gamma-turns are isolated turns.

Thermal transport in semicrystalline polyethylene by molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Lu, Tingyu; Kim, Kyunghoon; Li, Xiaobo; Zhou, Jun; Chen, Gang; Liu, Jun

2018-01-01

Recent research has highlighted the potential to achieve high-thermal-conductivity polymers by aligning their molecular chains. Combined with other merits, such as low-cost, corrosion resistance, and light weight, such polymers are attractive for heat transfer applications. Due to their quasi-one-dimensional structural nature, the understanding on the thermal transport in those ultra-drawn semicrystalline polymer fibers or films is still lacking. In this paper, we built the ideal repeating units of semicrystalline polyethylene and studied their dependence of thermal conductivity on different crystallinity and interlamellar topology using the molecular dynamics simulations. We found that the conventional models, such as the Choy-Young's model, the series model, and Takayanagi's model, cannot accurately predict the thermal conductivity of the quasi-one-dimensional semicrystalline polyethylene. A modified Takayanagi's model was proposed to explain the dependence of thermal conductivity on the bridge number at intermediate and high crystallinity. We also analyzed the heat transfer pathways and demonstrated the substantial role of interlamellar bridges in the thermal transport in the semicrystalline polyethylene. Our work could contribute to the understanding of the structure-property relationship in semicrystalline polymers and shed some light on the development of plastic heat sinks and thermal management in flexible electronics.

Two coupled effects of sub micron silica particles on the mechanical relaxation behavior of ethylene-propylene-diene rubber chains.

PubMed

Gu, Zhen; Zhang, Xian; Ding, Xin; Bao, Chao; Fang, Fei; Li, Shiyuan; Zhou, Haifeng; Xue, Meng; Wang, Huan; Tian, Xingyou

2014-08-28

This article studied the influence of silica (SiO2) particles on the crosslinked network and the molecular mobility of ethylene-propylene-diene (EPDM) rubber chains by dynamic mechanical analysis (DMA). When SiO2 fraction is lower than 8 phr, the chain segments that participate in the glass-rubber transition (α transition) decrease with increasing the SiO2 content, while the whole crosslinked network is almost unaffected by the presence of SiO2. When the SiO2 fraction increases to about 20 phr, there appears a new tan δ peak (α' transition) above the α transition. This could be because the crosslinking reaction took place only on a small scale and the formed network became gradually incomplete when the content of the particles exceeded some critical value, and the α' transition is attributed primarily to the motion of non-elastic network chains loosely attached to the three-dimensional network. However, at SiO2 loadings higher than 40 phr, the crosslinking density was kept basically constant. The α' transition is hindered by a restriction of the chain mobility due to SiO2. The different changes of α' transition depended on the two coupled effects of SiO2, including restricting the chain mobility and decreasing the crosslinking density. Correspondingly, with increasing the mobility of EPDM chains and SiO2-induced strengthening, the mechanical properties of EPDM composite are dramatically improved. With the addition of 20 phr of SiO2 in the EPDM, a 113% increase in the elongation at break, a 510% increase in the fracture energy, and a 283% increase in the tensile strength are achieved.

Entropic uncertainty for spin-1/2 XXX chains in the presence of inhomogeneous magnetic fields and its steering via weak measurement reversals

NASA Astrophysics Data System (ADS)

Wang, Dong; Ming, Fei; Huang, Ai-Jun; Sun, Wen-Yang; Ye, Liu

2017-09-01

The uncertainty principle configures a low bound to the measuring precision for a pair of non-commuting observables, and hence is considerably nontrivial to quantum precision measurement in the field of quantum information theory. In this letter, we consider the entropic uncertainty relation (EUR) in the context of quantum memory in a two-qubit isotropic Heisenberg spin chain. Specifically, we explore the dynamics of EUR in a practical scenario, where two associated nodes of a one-dimensional XXX-spin chain, under an inhomogeneous magnetic field, are connected to a thermal entanglement. We show that the temperature and magnetic field effect can lead to the inflation of the measuring uncertainty, stemming from the reduction of systematic quantum correlation. Notably, we reveal that, firstly, the uncertainty is not fully dependent on the observed quantum correlation of the system; secondly, the dynamical behaviors of the measuring uncertainty are relatively distinct with respect to ferromagnetism and antiferromagnetism chains. Meanwhile, we deduce that the measuring uncertainty is dramatically correlated with the mixedness of the system, implying that smaller mixedness tends to reduce the uncertainty. Furthermore, we propose an effective strategy to control the uncertainty of interest by means of quantum weak measurement reversal. Therefore, our work may shed light on the dynamics of the measuring uncertainty in the Heisenberg spin chain, and thus be important to quantum precision measurement in various solid-state systems.

Three-Dimensional Conformation of Folded Polymers in Single Crystals

NASA Astrophysics Data System (ADS)

Hong, You-lee; Yuan, Shichen; Li, Zhen; Ke, Yutian; Nozaki, Koji; Miyoshi, Toshikazu

2015-10-01

The chain-folding mechanism and structure of semicrystalline polymers have long been controversial. Solid-state NMR was applied to determine the chain trajectory of 13C CH3 -labeled isotactic poly(1-butene) (i PB 1 ) in form III chiral single crystals blended with nonlabeled i PB 1 crystallized in dilute solutions under low supercooling. An advanced 13C - 13C double-quantum NMR technique probing the spatial proximity pattern of labeled 13C nuclei revealed that the chains adopt a three-dimensional (3D) conformation in single crystals. The determined results indicate a two-step crystallization process of (i) cluster formation via self-folding in the precrystallization stage and (ii) deposition of the nanoclusters as a building block at the growth front in single crystals.

Polymeric cobalt(ii) thiolato complexes - syntheses, structures and properties of [Co(SMes)2] and [Co(SPh)2NH3].

PubMed

Eichhöfer, Andreas; Buth, Gernot

2016-11-01

Reactions of [Co(N(SiMe 3 ) 2 ) 2 thf] with 2.1 equiv. of MesSH (Mes = C 6 H 2 -2,4,6-(CH 3 ) 3 ) yield dark brown crystals of the one dimensional chain compound [Co(SMes) 2 ]. In contrast reactions of [Co(N(SiMe 3 ) 2 ) 2 thf] with 2.1 equiv. of PhSH result in the formation of a dark brown almost X-ray amorphous powder of 'Co(SPh) 2 '. Addition of aliquots of CH 3 OH to the latter reaction resulted in the almost quantitative formation of crystalline ammonia thiolato complexes either [Co(SPh) 2 (NH 3 ) 2 ] or [Co(SPh) 2 NH 3 ]. Single crystal XRD reveals that [Co(SPh) 2 NH 3 ] forms one-dimensional chains in the crystal via μ 2 -SPh bridges whereas [Co(SPh) 2 (NH 3 ) 2 ] consists at a first glance of isolated distorted tetrahedral units. Magnetic measurements suggest strong antiferromagnetic coupling for the two chain compounds [Co(SMes) 2 ] (J = -38.6 cm -1 ) and [Co(SPh) 2 NH 3 ] (J = -27.1 cm -1 ). Interestingly, also the temperature dependence of the susceptibility of tetrahedral [Co(SPh) 2 (NH 3 ) 2 ] shows an antiferromagnetic transition at around 6 K. UV-Vis-NIR spectra display d-d bands in the NIR region between 500 and 2250 nm. Thermal gravimetric analysis of [Co(SPh) 2 (NH 3 ) 2 ] and [Co(SPh) 2 NH 3 ] reveals two well separated cleavage processes for NH 3 and SPh 2 upon heating accompanied by the stepwise formation of 'Co(SPh) 2 ' and cobalt sulfide.

Determinant representations of spin-operator matrix elements in the XX spin chain and their applications

NASA Astrophysics Data System (ADS)

Wu, Ning

2018-01-01

For the one-dimensional spin-1/2 XX model with either periodic or open boundary conditions, it is shown by using a fermionic approach that the matrix element of the spin operator Sj- (Sj-Sj'+ ) between two eigenstates with numbers of excitations n and n +1 (n and n ) can be expressed as the determinant of an appropriate (n +1 )×(n +1 ) matrix whose entries involve the coefficients of the canonical transformations diagonalizing the model. In the special case of a homogeneous periodic XX chain, the matrix element of Sj- reduces to a variant of the Cauchy determinant that can be evaluated analytically to yield a factorized expression. The obtained compact representations of these matrix elements are then applied to two physical scenarios: (i) Nonlinear optical response of molecular aggregates, for which the determinant representation of the transition dipole matrix elements between eigenstates provides a convenient way to calculate the third-order nonlinear responses for aggregates from small to large sizes compared with the optical wavelength; and (ii) real-time dynamics of an interacting Dicke model consisting of a single bosonic mode coupled to a one-dimensional XX spin bath. In this setup, full quantum calculation up to N ≤16 spins for vanishing intrabath coupling shows that the decay of the reduced bosonic occupation number approaches a finite plateau value (in the long-time limit) that depends on the ratio between the number of excitations and the total number of spins. Our results can find useful applications in various "system-bath" systems, with the system part inhomogeneously coupled to an interacting XX chain.

Spin-1/2 Heisenberg antiferromagnet on an anisotropic triangular lattice

NASA Astrophysics Data System (ADS)

Starykh, Oleg

2007-03-01

The Triangular lattice spin-1/2 Heisenberg AntiFerromagnet (TAF) is a prototypical model of frustrated quantum magnetism. While it is believed to exhibit long-range order in the isotropic limit, changes such as spatial anisotropy can alter the delicate balance amongst competing ground states. I will describe the static and dynamic properties of the spatially anisotropic TAF, with inter-chain diagonal exchange J' much weaker than the intrachain exchange J. Treating J' as a perturbation of decoupled Heisenberg spin-1/2 chains, I find that the ground state is spontaneously dimerized in a four-fold degenerate zig-zag pattern. This dimerization instability is driven by quantum fluctuations, which are dramatically enhanced here by the frustrated nature of inter-chain exchange. A magnetic field partially relieves frustration, by canting the spins along the field direction, and causes a quantum phase transition into a magnetically-ordered spin-density-wave phase. This is followed by cone and, finally, fully polarized (saturated) phases, as a function of increasing magnetic field. I show that many of these features are in fact observed in experiments on the celebrated material Cs2CuCl4 (J'/J =1/3). I will also discuss the significant modification of the phase diagram by symmetry-breaking anisotropic Dzyaloshinskii-Moriya (DM) interactions, present in this interesting magnet. In addition to static and thermodynamic properties, the proposed ``one-dimensional'' approach offers a compelling explanation of the unusual experimentally measured dynamical structure factor of Cs2CuCl4 in terms of descendants of one-dimensional spinons. Quite generally, I find characteristic features of a momentum-dependent spinon bound state and a dispersing incoherent excitation in the structure factor, in agreement with experiments.

Heisenberg necklace model in a magnetic field

DOE PAGES

Tsvelik, A. M.; Zaliznyak, I. A.

2016-08-26

Here, we study the low-energy sector of the Heisenberg necklace model. Using the field-theory methods, we estimate how the coupling of the electronic spins with the paramagnetic Kondo spins affects the overall spin dynamics and evaluate its dependence on a magnetic field. We are motivated by the experimental realizations of the spin-1/2 Heisenberg chains in SrCuO 2 and Sr 2CuO 3 cuprates, which remain one-dimensional Luttinger liquids down to temperatures much lower than the in-chain exchange coupling J. We also consider the perturbation of the energy spectrum caused by the interaction γ with nuclear spins (I=3/2) present on the samemore » sites. We find that the resulting necklace model has a characteristic energy scale, Λ~J 1/3(γI) 2/3, at which the coupling between (nuclear) spins of the necklace and the spins of the Heisenberg chain becomes strong. Furthermore, this energy scale is insensitive to a magnetic field B. For μBB>Λ we find two gapless bosonic modes that have different velocities, whose ratio at strong fields approaches a universal number, 2√+1.« less

Correlation between discrete probability and reaction front propagation rate in heterogeneous mixtures

NASA Astrophysics Data System (ADS)

Naine, Tarun Bharath; Gundawar, Manoj Kumar

2017-09-01

We demonstrate a very powerful correlation between the discrete probability of distances of neighboring cells and thermal wave propagation rate, for a system of cells spread on a one-dimensional chain. A gamma distribution is employed to model the distances of neighboring cells. In the absence of an analytical solution and the differences in ignition times of adjacent reaction cells following non-Markovian statistics, invariably the solution for thermal wave propagation rate for a one-dimensional system with randomly distributed cells is obtained by numerical simulations. However, such simulations which are based on Monte-Carlo methods require several iterations of calculations for different realizations of distribution of adjacent cells. For several one-dimensional systems, differing in the value of shaping parameter of the gamma distribution, we show that the average reaction front propagation rates obtained by a discrete probability between two limits, shows excellent agreement with those obtained numerically. With the upper limit at 1.3, the lower limit depends on the non-dimensional ignition temperature. Additionally, this approach also facilitates the prediction of burning limits of heterogeneous thermal mixtures. The proposed method completely eliminates the need for laborious, time intensive numerical calculations where the thermal wave propagation rates can now be calculated based only on macroscopic entity of discrete probability.

Enantiopure heterobimetallic single-chain magnets from the chiral Ru(III) building block.

PubMed

Ru, Jing; Gao, Feng; Wu, Tao; Yao, Min-Xia; Li, Yi-Zhi; Zuo, Jing-Lin

2014-01-21

A pair of one-dimensional enantiomers based on the versatile chiral dicyanoruthenate(III) building block have been synthesized and they are chiral single-chain magnets with the effective spin-reversal barrier of 28.2 K.

Structured Modeling and Analysis of Stochastic Epidemics with Immigration and Demographic Effects

PubMed Central

Baumann, Hendrik; Sandmann, Werner

2016-01-01

Stochastic epidemics with open populations of variable population sizes are considered where due to immigration and demographic effects the epidemic does not eventually die out forever. The underlying stochastic processes are ergodic multi-dimensional continuous-time Markov chains that possess unique equilibrium probability distributions. Modeling these epidemics as level-dependent quasi-birth-and-death processes enables efficient computations of the equilibrium distributions by matrix-analytic methods. Numerical examples for specific parameter sets are provided, which demonstrates that this approach is particularly well-suited for studying the impact of varying rates for immigration, births, deaths, infection, recovery from infection, and loss of immunity. PMID:27010993

Structured Modeling and Analysis of Stochastic Epidemics with Immigration and Demographic Effects.

PubMed

Baumann, Hendrik; Sandmann, Werner

2016-01-01

Stochastic epidemics with open populations of variable population sizes are considered where due to immigration and demographic effects the epidemic does not eventually die out forever. The underlying stochastic processes are ergodic multi-dimensional continuous-time Markov chains that possess unique equilibrium probability distributions. Modeling these epidemics as level-dependent quasi-birth-and-death processes enables efficient computations of the equilibrium distributions by matrix-analytic methods. Numerical examples for specific parameter sets are provided, which demonstrates that this approach is particularly well-suited for studying the impact of varying rates for immigration, births, deaths, infection, recovery from infection, and loss of immunity.

Measuring patient satisfaction with exercise therapy for knee osteoarthritis: evaluating the utility of the physiotherapy outpatient survey.

PubMed

French, H P; Keogan, F; Gilsenan, C; Waldron, L; O'Connell, P

2010-06-01

To assess patient satisfaction with exercise for knee osteoarthritis (OA). A convenience sample of 27 patients recruited to a randomized controlled trial (RCT) comparing open kinetic chain and closed kinetic chain exercises for knee OA were reassessed at nine months post-randomization. Clinical outcomes included self-report and physical performance measures of function and pain severity. Patients also completed the Physiotherapy Outpatient Survey (POPS), which is a multi-dimensional measure of patient satisfaction with physiotherapy. There was no significant difference in satisfaction between the two intervention groups. Overall mean satisfaction for the entire cohort was 4.07 of a maximum score of 5 (standard deviation (SD) = 0.52). Lower levels of satisfaction with outcome (mean = 3.56, SD = 0.8) were reported compared with other domains of expectations, communication, organization and the therapist (mean = 3.79-4.49; SDs = 0.42-0.92). Both intervention groups improved from baseline on clinical outcomes of pain, self-report function and walking distance, with no significant differences between the two groups. High levels of satisfaction were reported in this subsample of knee OA patients participating in an RCT evaluating the effects of different exercise approaches for knee OA. Satisfaction varied depending on the satisfaction domain, with lower satisfaction with outcome compared with other aspects of care. The POPS questionnaire can be used to measure the multi-dimensional aspects of satisfaction with physiotherapy.

Probing polariton dynamics in trapped ions with phase-coherent two-dimensional spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gessner, Manuel; Schlawin, Frank; Buchleitner, Andreas

2015-06-07

We devise a phase-coherent three-pulse protocol to probe the polariton dynamics in a trapped-ion quantum simulation. In contrast to conventional nonlinear signals, the presented scheme does not change the number of excitations in the system, allowing for the investigation of the dynamics within an N-excitation manifold. In the particular case of a filling factor one (N excitations in an N-ion chain), the proposed interaction induces coherent transitions between a delocalized phonon superfluid and a localized atomic insulator phase. Numerical simulations of a two-ion chain demonstrate that the resulting two-dimensional spectra allow for the unambiguous identification of the distinct phases, andmore » the two-dimensional line shapes efficiently characterize the relevant decoherence mechanism.« less

Multidimensional competences of supply chain managers: an empirical study

NASA Astrophysics Data System (ADS)

Shou, Yongyi; Wang, Weijiao

2017-01-01

Supply chain manager competences have attracted increasing attention from both practitioners and scholars in recent years. This paper conducted an explorative study to understand the dimensionality of supply chain manager competences. Online job advertisements for supply chain managers were collected as secondary data, since these advertisements reflect employers' real job requirements. We adopted the multidimensional scaling (MDS) technique to process and analyse the data. Five dimensions of supply chain manager competences are identified: generic skills, functional skills, supply chain management (SCM) qualifications and leadership, SCM expertise, and industry-specific and senior management skills. Statistic tests indicate that supply chain manager competence saliences vary in different industries and regions.

The Falling Chain of Hopkins, Tait, Steele and Cayley

ERIC Educational Resources Information Center

Wong, Chun Wa; Youn, Seo Ho; Yasui, Kosuke

2007-01-01

A uniform, flexible and frictionless chain falling link by link from a heap by the edge of a table falls with an acceleration g/3 if the motion is nonconservative, but g/2 if the motion is conservative, g being the acceleration due to gravity. Unable to construct such a falling chain, we use instead higher-dimensional versions of it. A home…

Quantum quench in an atomic one-dimensional Ising chain.

PubMed

Meinert, F; Mark, M J; Kirilov, E; Lauber, K; Weinmann, P; Daley, A J; Nägerl, H-C

2013-08-02

We study nonequilibrium dynamics for an ensemble of tilted one-dimensional atomic Bose-Hubbard chains after a sudden quench to the vicinity of the transition point of the Ising paramagnetic to antiferromagnetic quantum phase transition. The quench results in coherent oscillations for the orientation of effective Ising spins, detected via oscillations in the number of doubly occupied lattice sites. We characterize the quench by varying the system parameters. We report significant modification of the tunneling rate induced by interactions and show clear evidence for collective effects in the oscillatory response.

Simultaneous small-angle neutron scattering and Fourier transform infrared spectroscopic measurements on cocrystals of syndiotactic polystyrene with polyethylene glycol dimethyl ethers.

PubMed

Kaneko, Fumitoshi; Seto, Naoki; Sato, Shuma; Radulescu, Aurel; Schiavone, Maria Maddalena; Allgaier, Jürgen; Ute, Koichi

2016-10-01

Syndiotactic polystyrene (sPS) is a crystalline polymer which has a unique property; it is able to form cocrystals with a wide range of chemical compounds, in which the guest molecules are confined in the vacancies of the host sPS crystalline region. Recently, it has been found that even polyethylene glycol oligomers with a molecular weight of more than several hundreds can be introduced into the sPS crystalline region. It is quite important to know how such a long-chain molecule is stored in the host sPS lattice. To tackle this issue, a new simultaneous measurement method combing small-angle neutron scattering and Fourier transform infrared spectroscopy (SANS/FTIR), which has been recently developed by the authors, was applied to an sPS cocrystal with polyethylene glycol dimethyl ether with a molecular weight of 500 (PEGDME500). The temperature-dependent changes of the SANS profile and FTIR spectrum were followed from room temperature up to 413 K for a one-dimensionally oriented SANS/PEGDME500 cocrystal sample. The intensity of the reflections due to the stacking of crystalline lamellae showed a significant temperature dependence. The two-dimensional pattern in the high Q region of SANS also changed depending on temperature. The combined information obtained by SANS and FTIR suggested that PEGDME500 molecules are distributed in both the crystalline and amorphous regions in the low-temperature region close to room temperature, but they are predominantly included in the amorphous region in the high-temperature region. It was also suggested by the two-dimensional SANS profile that PEGDME500 molecules in the crystalline region have an elongated structure along the thickness direction of the crystalline lamellae.

Simultaneous small-angle neutron scattering and Fourier transform infrared spectroscopic measurements on cocrystals of syndiotactic polystyrene with polyethylene glycol dimethyl ethers1

PubMed Central

Kaneko, Fumitoshi; Seto, Naoki; Sato, Shuma; Radulescu, Aurel; Schiavone, Maria Maddalena; Allgaier, Jürgen; Ute, Koichi

2016-01-01

Syndiotactic polystyrene (sPS) is a crystalline polymer which has a unique property; it is able to form cocrystals with a wide range of chemical compounds, in which the guest molecules are confined in the vacancies of the host sPS crystalline region. Recently, it has been found that even polyethylene glycol oligomers with a molecular weight of more than several hundreds can be introduced into the sPS crystalline region. It is quite important to know how such a long-chain molecule is stored in the host sPS lattice. To tackle this issue, a new simultaneous measurement method combing small-angle neutron scattering and Fourier transform infrared spectroscopy (SANS/FTIR), which has been recently developed by the authors, was applied to an sPS cocrystal with polyethylene glycol dimethyl ether with a molecular weight of 500 (PEGDME500). The temperature-dependent changes of the SANS profile and FTIR spectrum were followed from room temperature up to 413 K for a one-dimensionally oriented SANS/PEGDME500 cocrystal sample. The intensity of the reflections due to the stacking of crystalline lamellae showed a significant temperature dependence. The two-dimensional pattern in the high Q region of SANS also changed depending on temperature. The combined information obtained by SANS and FTIR suggested that PEGDME500 molecules are distributed in both the crystalline and amorphous regions in the low-temperature region close to room temperature, but they are predominantly included in the amorphous region in the high-temperature region. It was also suggested by the two-dimensional SANS profile that PEGDME500 molecules in the crystalline region have an elongated structure along the thickness direction of the crystalline lamellae. PMID:27738412

Soliton Analysis in Complex Molecular Systems: A Zig-Zag Chain

NASA Astrophysics Data System (ADS)

Christiansen, P. L.; Savin, A. V.; Zolotaryuk, A. V.

1997-06-01

A simple numerical method for seeking solitary wavesolutions of a permanent profile in molecular systems of big complexity is presented. The method is essentially based on the minimization of a finite-dimensional function which is chosen under an appropriate discretization of time derivatives in equations of motion. In the present paper, it is applied to a zig-zag chain backbone of coupled particles, each of which has twodegrees of freedom (longitudinal and transverse). Both topological and nontopological soliton solutions are treated for this chain when it is (i) subjected to a two-dimensional periodic substrate potential or (ii) considered as an isolated object, respectively. In the first case, which may be considered as a zig-zag generalization of the Frenkel-Kontorova chain model, two types of kink solutions with different topological charges, describing vacancies of one or two atoms (I- or II-kinks) and defects with excess one or two atoms in the chain (I- or II-antikinks), have been found. The second case (isolated chain) is a generalization of the well-known Fermi-Pasta-Ulam chain model, which takes into account transverse degrees of freedom of the chain molecules. Two types of stable nontopological soliton solutions which describe either (i) a supersonic solitary wave of longitudinal stretching accompanied by transverse slendering or (ii) supersonic pulses of longitudinal compression propagating together with localized transverse thickening (bulge) have been obtained.

Bacterial social networks: structure and composition of Myxococcus xanthus outer membrane vesicle chains.

PubMed

Remis, Jonathan P; Wei, Dongguang; Gorur, Amita; Zemla, Marcin; Haraga, Jessica; Allen, Simon; Witkowska, H Ewa; Costerton, J William; Berleman, James E; Auer, Manfred

2014-02-01

The social soil bacterium, Myxococcus xanthus, displays a variety of complex and highly coordinated behaviours, including social motility, predatory rippling and fruiting body formation. Here we show that M. xanthus cells produce a network of outer membrane extensions in the form of outer membrane vesicle chains and membrane tubes that interconnect cells. We observed peritrichous display of vesicles and vesicle chains, and increased abundance in biofilms compared with planktonic cultures. By applying a range of imaging techniques, including three-dimensional (3D) focused ion beam scanning electron microscopy, we determined these structures to range between 30 and 60 nm in width and up to 5 μm in length. Purified vesicle chains consist of typical M. xanthus lipids, fucose, mannose, N-acetylglucosamine and N-acetylgalactoseamine carbohydrates and a small set of cargo protein. The protein content includes CglB and Tgl outer membrane proteins known to be transferable between cells in a contact-dependent manner. Most significantly, the 3D organization of cells within biofilms indicates that cells are connected via an extensive network of membrane extensions that may connect cells at the level of the periplasmic space. Such a network would allow the transfer of membrane proteins and other molecules between cells, and therefore could provide a mechanism for the coordination of social activities. © 2013 Society for Applied Microbiology and John Wiley & Sons Ltd.

Bayesian calibration of terrestrial ecosystem models: A study of advanced Markov chain Monte Carlo methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, Dan; Ricciuto, Daniel; Walker, Anthony

Calibration of terrestrial ecosystem models is important but challenging. Bayesian inference implemented by Markov chain Monte Carlo (MCMC) sampling provides a comprehensive framework to estimate model parameters and associated uncertainties using their posterior distributions. The effectiveness and efficiency of the method strongly depend on the MCMC algorithm used. In this study, a Differential Evolution Adaptive Metropolis (DREAM) algorithm was used to estimate posterior distributions of 21 parameters for the data assimilation linked ecosystem carbon (DALEC) model using 14 years of daily net ecosystem exchange data collected at the Harvard Forest Environmental Measurement Site eddy-flux tower. The DREAM is a multi-chainmore » method and uses differential evolution technique for chain movement, allowing it to be efficiently applied to high-dimensional problems, and can reliably estimate heavy-tailed and multimodal distributions that are difficult for single-chain schemes using a Gaussian proposal distribution. The results were evaluated against the popular Adaptive Metropolis (AM) scheme. DREAM indicated that two parameters controlling autumn phenology have multiple modes in their posterior distributions while AM only identified one mode. The calibration of DREAM resulted in a better model fit and predictive performance compared to the AM. DREAM provides means for a good exploration of the posterior distributions of model parameters. Lastly, it reduces the risk of false convergence to a local optimum and potentially improves the predictive performance of the calibrated model.« less

Bayesian calibration of terrestrial ecosystem models: A study of advanced Markov chain Monte Carlo methods

DOE PAGES

Lu, Dan; Ricciuto, Daniel; Walker, Anthony; ...

2017-02-22

Calibration of terrestrial ecosystem models is important but challenging. Bayesian inference implemented by Markov chain Monte Carlo (MCMC) sampling provides a comprehensive framework to estimate model parameters and associated uncertainties using their posterior distributions. The effectiveness and efficiency of the method strongly depend on the MCMC algorithm used. In this study, a Differential Evolution Adaptive Metropolis (DREAM) algorithm was used to estimate posterior distributions of 21 parameters for the data assimilation linked ecosystem carbon (DALEC) model using 14 years of daily net ecosystem exchange data collected at the Harvard Forest Environmental Measurement Site eddy-flux tower. The DREAM is a multi-chainmore » method and uses differential evolution technique for chain movement, allowing it to be efficiently applied to high-dimensional problems, and can reliably estimate heavy-tailed and multimodal distributions that are difficult for single-chain schemes using a Gaussian proposal distribution. The results were evaluated against the popular Adaptive Metropolis (AM) scheme. DREAM indicated that two parameters controlling autumn phenology have multiple modes in their posterior distributions while AM only identified one mode. The calibration of DREAM resulted in a better model fit and predictive performance compared to the AM. DREAM provides means for a good exploration of the posterior distributions of model parameters. Lastly, it reduces the risk of false convergence to a local optimum and potentially improves the predictive performance of the calibrated model.« less

Crystal growth and magnetic anisotropy in the spin-chain ruthenate Na2RuO4

NASA Astrophysics Data System (ADS)

Balodhi, Ashiwini; Singh, Yogesh

2018-02-01

We report single-crystal growth, electrical resistivity ρ , anisotropic magnetic susceptibility χ , and heat capacity Cp measurements on the one-dimensional spin-chain ruthenate Na2RuO4 . We observe variable range hopping (VRH) behavior in ρ (T ) . The magnetic susceptibility with magnetic field perpendicular (χ⊥) and parallel (χ∥) to the spin chains is reported. The magnetic properties are anisotropic with χ⊥>χ∥ in the temperature range of measurements T ≈2 -305 K with χ⊥/χ∥≈1.4 at 305 K. From an analysis of the χ (T ) data we attempt to estimate the anisotropy in the g factor and Van Vleck paramagnetic contribution. An anomaly in χ (T ) and a corresponding step-like anomaly in Cp at TN=37 K confirms long-range antiferromagnetic ordering. This temperature is an order of magnitude smaller than the Weiss temperature θ ≈-250 K and points to suppression of long-range magnetic order due to low dimensionality. A fit of the experimental χ (T ) by a one-dimensional spin-chain model gave an estimate of the intrachain exchange interaction 2 J ≈-85 K and the magnitude of the interchain coupling |2 J⊥|≈3 K.

Traveling wave solutions in a chain of periodically forced coupled nonlinear oscillators

NASA Astrophysics Data System (ADS)

Duanmu, M.; Whitaker, N.; Kevrekidis, P. G.; Vainchtein, A.; Rubin, J. E.

2016-06-01

Motivated by earlier studies of artificial perceptions of light called phosphenes, we analyze traveling wave solutions in a chain of periodically forced coupled nonlinear oscillators modeling this phenomenon. We examine the discrete model problem in its co-traveling frame and systematically obtain the corresponding traveling waves in one spatial dimension. Direct numerical simulations as well as linear stability analysis are employed to reveal the parameter regions where the traveling waves are stable, and these waves are, in turn, connected to the standing waves analyzed in earlier work. We also consider a two-dimensional extension of the model and demonstrate the robust evolution and stability of planar fronts. Our simulations also suggest the radial fronts tend to either annihilate or expand and flatten out, depending on the phase value inside and the parameter regime. Finally, we observe that solutions that initially feature two symmetric fronts with bulged centers evolve in qualitative agreement with experimental observations of phosphenes.

Traveling wave solutions in a chain of periodically forced coupled nonlinear oscillators

DOE PAGES

Duanmu, M.; Whitaker, N.; Kevrekidis, P. G.; ...

2016-02-27

Artificial perceptions of light called phosphenes were motivated by earlier studies. We analyze traveling wave solutions in a chain of periodically forced coupled nonlinear oscillators modeling this phenomenon. We examine the discrete model problem in its co-traveling frame and systematically obtain the corresponding traveling waves in one spatial dimension. Direct numerical simulations as well as linear stability analysis are employed to reveal the parameter regions where the traveling waves are stable, and these waves are, in turn, connected to the standing waves analyzed in earlier work. We also consider a two-dimensional extension of the model and demonstrate the robust evolutionmore » and stability of planar fronts. Moreover, our simulations also suggest the radial fronts tend to either annihilate or expand and flatten out, depending on the phase value inside and the parameter regime. Finally, we observe that solutions that initially feature two symmetric fronts with bulged centers evolve in qualitative agreement with experimental observations of phosphenes.« less

Controlled Terahertz Birefringence in Stretched Poly(lactic acid) Films Investigated by Terahertz Time-Domain Spectroscopy and Wide-Angle X-ray Scattering.

PubMed

Iwasaki, Hotsumi; Nakamura, Madoka; Komatsubara, Nozomu; Okano, Makoto; Nakasako, Masayoshi; Sato, Harumi; Watanabe, Shinichi

2017-07-20

We report a correlation between the dielectric property and structure of stretched poly(lactic acid) (PLA) films, revealed by polarization-sensitive terahertz time-domain spectroscopy and two-dimensional (2D) wide-angle X-ray scattering (WAXS). The experiments evidence that the dielectric function of the PLA film becomes more anisotropic with increasing draw ratio (DR). This behavior is explained by a classical Lorentz oscillator model assuming polarization-dependent absorption. The birefringence can be systematically altered from 0 to 0.13 by controlling DR. The combination of terahertz spectroscopy and 2D WAXS measurement reveals a clear correlation between the birefringence in the terahertz frequency domain and the degree of orientation of the PLA molecular chains. These findings imply that the birefringence is a result of the orientation of the PLA chains with anisotropic macromolecular vibration modes. Because of a good controllability of the birefringence, polymer-based materials will provide an attractive materials system for phase retarders in the terahertz frequency range.

Traveling wave solutions in a chain of periodically forced coupled nonlinear oscillators

DOE Office of Scientific and Technical Information (OSTI.GOV)

Duanmu, M.; Whitaker, N.; Kevrekidis, P. G.

Artificial perceptions of light called phosphenes were motivated by earlier studies. We analyze traveling wave solutions in a chain of periodically forced coupled nonlinear oscillators modeling this phenomenon. We examine the discrete model problem in its co-traveling frame and systematically obtain the corresponding traveling waves in one spatial dimension. Direct numerical simulations as well as linear stability analysis are employed to reveal the parameter regions where the traveling waves are stable, and these waves are, in turn, connected to the standing waves analyzed in earlier work. We also consider a two-dimensional extension of the model and demonstrate the robust evolutionmore » and stability of planar fronts. Moreover, our simulations also suggest the radial fronts tend to either annihilate or expand and flatten out, depending on the phase value inside and the parameter regime. Finally, we observe that solutions that initially feature two symmetric fronts with bulged centers evolve in qualitative agreement with experimental observations of phosphenes.« less

Finite-temperature dynamics of the Mott insulating Hubbard chain

NASA Astrophysics Data System (ADS)

Nocera, Alberto; Essler, Fabian H. L.; Feiguin, Adrian E.

2018-01-01

We study the dynamical response of the half-filled one-dimensional Hubbard model for a range of interaction strengths U and temperatures T by a combination of numerical and analytical techniques. Using time-dependent density matrix renormalization group computations we find that the single-particle spectral function undergoes a crossover to a spin-incoherent Luttinger liquid regime at temperatures T ˜J =4 t2/U for sufficiently large U >4 t . At smaller values of U and elevated temperatures the spectral function is found to exhibit two thermally broadened bands of excitations, reminiscent of what is found in the Hubbard-I approximation. The dynamical density-density response function is shown to exhibit a finite-temperature resonance at low frequencies inside the Mott gap, with a physical origin similar to the Villain mode in gapped quantum spin chains. We complement our numerical computations by developing an analytic strong-coupling approach to the low-temperature dynamics in the spin-incoherent regime.

Many-body delocalization with random vector potentials

NASA Astrophysics Data System (ADS)

Cheng, Chen; Mondaini, Rubem

In this talk we present the ergodic properties of excited states in a model of interacting fermions in quasi-one dimensional chains subjected to a random vector potential. In the non-interacting limit, we show that arbitrarily small values of this complex off-diagonal disorder triggers localization for the whole spectrum; the divergence of the localization length in the single particle basis is characterized by a critical exponent ν which depends on the energy density being investigated. However, when short-ranged interactions are included, the localization is lost and the system is ergodic regardless of the magnitude of disorder in finite chains. Our numerical results suggest a delocalization scheme for arbitrary small values of interactions. This finding indicates that the standard scenario of the many-body localization cannot be obtained in a model with random gauge fields. This research is financially supported by the National Natural Science Foundation of China (NSFC) (Grant Nos. U1530401 and 11674021). RM also acknowledges support from NSFC (Grant No. 11650110441).

Chemical construction and structural permutation of neurotoxic natural product, antillatoxin: importance of the three-dimensional structure of the bulky side chain

PubMed Central

INOUE, Masayuki

2014-01-01

Antillatoxin 1 is a unique natural product that displays potent neurotoxic and neuritogenic activities through activation of voltage-gated sodium channels. The peptidic macrocycle of 1 was attached to a side chain with an exceptionally high degree of methylation. In this review, we discuss the total synthesis and biological evaluation of 1 and its analogues. First we describe an efficient synthetic route to 1. This strategy enabled the unified preparation of nine side chain analogues. Structure-activity relationship studies of these analogues revealed that subtle side chain modification leads to dramatic changes in activity, and detailed structural analyses indicated the importance of the overall size and three dimensional shape of the side chain. Based on these data, we designed and synthesized a photoresponsive analogue, proving that the activity of 1 was modulated via a photochemical reaction. The knowledge accumulated through these studies will be useful for the rational design of new tailor-made molecules to control the function and behavior of ion channels. PMID:24522155

A molecular design principle of lyotropic liquid-crystalline conjugated polymers with directed alignment capability for plastic electronics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Bong-Gi; Jeong, Eun Jeong; Chung, Jong Won

Conjugated polymers with a one-dimensional p-orbital overlap exhibit optoelectronic anisotropy. Their unique anisotropic properties can be fully realized in device applications only when the conjugated chains are aligned. Here, we report a molecular design principle of conjugated polymers to achieve concentration-regulated chain planarization, self-assembly, liquid-crystal-like good mobility and non-interdigitated side chains. As a consequence of these intra- and intermolecular attributes, chain alignment along an applied flow field occurs. This liquid-crystalline conjugated polymer was realized by incorporating intramolecular sulphur–fluorine interactions and bulky side chains linked to a tetrahedral carbon having a large form factor. By optimizing the polymer concentration and themore » flow field, we could achieve a high dichroic ratio of 16.67 in emission from conducting conjugated polymer films. Two-dimensional grazing-incidence X-ray diffraction was performed to analyse a well-defined conjugated polymer alignment. Thin-film transistors built on highly aligned conjugated polymer films showed more than three orders of magnitude faster carrier mobility along the conjugated polymer alignment direction than the perpendicular direction.« less

Metal aminocarboxylate coordination polymers with chain and layered structures.

PubMed

Dan, Meenakshi; Rao, C N R

2005-11-18

The synthesis and structures of metal aminocarboxylates prepared in acidic, neutral, or alkaline media have been explored with the purpose of isolating coordination polymers with linear chain and two-dimensional layered structures. Metal glycinates of the formulae [CoCl2(H2O)2(CO2CH2NH3)] (I), [MnCl2(CO2CH2NH3)2] (II), and [Cd3Cl6(CO2CH2NH3)4] (III) with one-dimensional chain structures have been obtained by the reaction of the metal salts with glycine in an acidic medium under hydro/solvothermal conditions. These chain compounds contain glycine in the zwitterionic form. 4-Aminobutyric acid transforms to a cyclic amide under such reaction conditions, and the amide forms a chain compound of the formula [CdBr2(C4H7NO)2] (IV). Glycine in the zwitterionic form also forms a two-dimensional layered compound of the formula [Mn(H2O)2(CO2CH2NH3)2]Br2 (V). 6-Aminocaproic acid under alkaline conditions forms layered compounds with metals at room temperature, the metal being coordinated both by the amino nitrogen and the carboxyl oxygen atoms. Of the two layered compounds [Cd{CO2(CH2)5NH2}2]2 H2O (VI) and [Cu{CO2(CH2)5NH2}2]2 H2O (VII), the latter has voids in which water molecules reside.

Quantum criticality among entangled spin chains

DOE PAGES

Blanc, N.; Trinh, J.; Dong, L.; ...

2017-12-11

Here, an important challenge in magnetism is the unambiguous identification of a quantum spin liquid, of potential importance for quantum computing. In such a material, the magnetic spins should be fluctuating in the quantum regime, instead of frozen in a classical long-range-ordered state. While this requirement dictates systems wherein classical order is suppressed by a frustrating lattice, an ideal system would allow tuning of quantum fluctuations by an external parameter. Conventional three-dimensional antiferromagnets can be tuned through a quantum critical point—a region of highly fluctuating spins—by an applied magnetic field. Such systems suffer from a weak specific-heat peak at themore » quantum critical point, with little entropy available for quantum fluctuations. Here we study a different type of antiferromagnet, comprised of weakly coupled antiferromagnetic spin-1/2 chains as realized in the molecular salt K 2PbCu(NO 2) 6. Across the temperature–magnetic field boundary between three-dimensional order and the paramagnetic phase, the specific heat exhibits a large peak whose magnitude approaches a value suggestive of the spinon Sommerfeld coefficient of isolated quantum spin chains. These results demonstrate an alternative approach for producing quantum matter via a magnetic-field-induced shift of entropy from one-dimensional short-range order to a three-dimensional quantum critical point.« less

Quantum criticality among entangled spin chains

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blanc, N.; Trinh, J.; Dong, L.

Here, an important challenge in magnetism is the unambiguous identification of a quantum spin liquid, of potential importance for quantum computing. In such a material, the magnetic spins should be fluctuating in the quantum regime, instead of frozen in a classical long-range-ordered state. While this requirement dictates systems wherein classical order is suppressed by a frustrating lattice, an ideal system would allow tuning of quantum fluctuations by an external parameter. Conventional three-dimensional antiferromagnets can be tuned through a quantum critical point—a region of highly fluctuating spins—by an applied magnetic field. Such systems suffer from a weak specific-heat peak at themore » quantum critical point, with little entropy available for quantum fluctuations. Here we study a different type of antiferromagnet, comprised of weakly coupled antiferromagnetic spin-1/2 chains as realized in the molecular salt K 2PbCu(NO 2) 6. Across the temperature–magnetic field boundary between three-dimensional order and the paramagnetic phase, the specific heat exhibits a large peak whose magnitude approaches a value suggestive of the spinon Sommerfeld coefficient of isolated quantum spin chains. These results demonstrate an alternative approach for producing quantum matter via a magnetic-field-induced shift of entropy from one-dimensional short-range order to a three-dimensional quantum critical point.« less

Quantum criticality among entangled spin chains

NASA Astrophysics Data System (ADS)

Blanc, N.; Trinh, J.; Dong, L.; Bai, X.; Aczel, A. A.; Mourigal, M.; Balents, L.; Siegrist, T.; Ramirez, A. P.

2018-03-01

An important challenge in magnetism is the unambiguous identification of a quantum spin liquid1,2, of potential importance for quantum computing. In such a material, the magnetic spins should be fluctuating in the quantum regime, instead of frozen in a classical long-range-ordered state. While this requirement dictates systems3,4 wherein classical order is suppressed by a frustrating lattice5, an ideal system would allow tuning of quantum fluctuations by an external parameter. Conventional three-dimensional antiferromagnets can be tuned through a quantum critical point—a region of highly fluctuating spins—by an applied magnetic field. Such systems suffer from a weak specific-heat peak at the quantum critical point, with little entropy available for quantum fluctuations6. Here we study a different type of antiferromagnet, comprised of weakly coupled antiferromagnetic spin-1/2 chains as realized in the molecular salt K2PbCu(NO2)6. Across the temperature-magnetic field boundary between three-dimensional order and the paramagnetic phase, the specific heat exhibits a large peak whose magnitude approaches a value suggestive of the spinon Sommerfeld coefficient of isolated quantum spin chains. These results demonstrate an alternative approach for producing quantum matter via a magnetic-field-induced shift of entropy from one-dimensional short-range order to a three-dimensional quantum critical point.

Light-assisted, templated self-assembly of gold nanoparticle chains.

PubMed

Jaquay, Eric; Martínez, Luis Javier; Huang, Ningfeng; Mejia, Camilo A; Sarkar, Debarghya; Povinelli, Michelle L

2014-09-10

We experimentally demonstrate the technique of light-assisted, templated self-assembly (LATS) to trap and assemble 200 nm diameter gold nanoparticles. We excite a guided-resonance mode of a photonic-crystal slab with 1.55 μm laser light to create an array of optical traps. Unlike our previous demonstration of LATS with polystyrene particles, we find that the interparticle interactions play a significant role in the resulting particle patterns. Despite a two-dimensionally periodic intensity profile in the slab, the particles form one-dimensional chains whose orientations can be controlled by the incident polarization of the light. The formation of chains can be understood in terms of a competition between the gradient force due to the excitation of the mode in the slab and optical binding between particles.

Dusty plasma (Yukawa) rings

NASA Astrophysics Data System (ADS)

Sheridan, T. E.; Gallagher, James C.

2016-11-01

One-dimensional and quasi-one-dimensional strongly coupled dusty plasma rings have been created experimentally. Longitudinal (acoustic) and transverse (optical) dispersion relations for the one-ring are measured and found to be in excellent agreement with the theory for an unbounded straight chain of particles interacting through a Yukawa (i.e., screened Coulomb or Debye-Hückel) potential. These rings provide a new experimental system to directly study one-dimensional and quasi-one-dimensional linear and nonlinear phenomena.

Gacs quantum algorithmic entropy in infinite dimensional Hilbert spaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Benatti, Fabio, E-mail: benatti@ts.infn.it; Oskouei, Samad Khabbazi, E-mail: kh.oskuei@ut.ac.ir; Deh Abad, Ahmad Shafiei, E-mail: shafiei@khayam.ut.ac.ir

We extend the notion of Gacs quantum algorithmic entropy, originally formulated for finitely many qubits, to infinite dimensional quantum spin chains and investigate the relation of this extension with two quantum dynamical entropies that have been proposed in recent years.

Magnetic excitation and local magnetic susceptibility of the excitonic insulator Ta2NiSe5 investigated by 77Se NMR

NASA Astrophysics Data System (ADS)

Li, Shang; Kawai, Shunsuke; Kobayashi, Yoshiaki; Itoh, Masayuki

2018-04-01

77Se NMR measurements were made on polycrystalline and single-crystalline samples to elucidate local magnetic susceptibility and magnetic excitation of Ta2NiSe5 , which is proposed to undergo an exciton condensation accompanied by a structural transition at Tc=328 K . We determine the 77Se Knight shift tensors for the three Se sites and analyze their anisotropy based on the site symmetry. The temperature dependence of the Knight shift is discussed on the basis of spin and orbital susceptibilities calculated for two-chain and two-dimensional three-band models. The large fraction of the Se 4 p orbital polarization due to the mixing between Ni 3 d and Se 4 p orbitals is estimated from the analysis of the transferred hyperfine coupling constant. Also the nuclear spin-lattice relaxation rate 1 /T1 is found not to show a coherent peak just below Tc and to obey the thermally activated temperature dependence with a spin gap energy of 1770 ±40 K . This behavior of 1 /T1 monitors the exciton condensation as proposed by the theoretical study of 1 /T1 based on the three-chain Hubbard model for the excitonic insulator.

Automatic spin-chain learning to explore the quantum speed limit

NASA Astrophysics Data System (ADS)

Zhang, Xiao-Ming; Cui, Zi-Wei; Wang, Xin; Yung, Man-Hong

2018-05-01

One of the ambitious goals of artificial intelligence is to build a machine that outperforms human intelligence, even if limited knowledge and data are provided. Reinforcement learning (RL) provides one such possibility to reach this goal. In this work, we consider a specific task from quantum physics, i.e., quantum state transfer in a one-dimensional spin chain. The mission for the machine is to find transfer schemes with the fastest speeds while maintaining high transfer fidelities. The first scenario we consider is when the Hamiltonian is time independent. We update the coupling strength by minimizing a loss function dependent on both the fidelity and the speed. Compared with a scheme proven to be at the quantum speed limit for the perfect state transfer, the scheme provided by RL is faster while maintaining the infidelity below 5 ×10-4 . In the second scenario where a time-dependent external field is introduced, we convert the state transfer process into a Markov decision process that can be understood by the machine. We solve it with the deep Q-learning algorithm. After training, the machine successfully finds transfer schemes with high fidelities and speeds, which are faster than previously known ones. These results show that reinforcement learning can be a powerful tool for quantum control problems.

Observation of spinon spin currents in one-dimensional spin liquid

NASA Astrophysics Data System (ADS)

Hirobe, Daichi; Sato, Masahiro; Kawamata, Takayuki; Shiomi, Yuki; Uchida, Ken-Ichi; Iguchi, Ryo; Koike, Yoji; Maekawa, Sadamichi; Saitoh, Eiji

To date, two types of spin current have been explored experimentally: conduction-electron spin current and spin-wave spin current. Here, we newly present spinon spin current in quantum spin liquid. An archetype of quantum spin liquid is realized in one-dimensional spin-1/2 chains with the spins coupled via antiferromagnetic interaction. Elementary excitation in such a system is known as a spinon. Theories have predicted that the correlation of spinons reaches over a long distance. This suggests that spin current may propagate via one-dimensional spinons even in spin liquid states. In this talk, we report the experimental observation that a spin liquid in a spin-1/2 quantum chain generates and conveys spin current, which is attributed to spinon spin current. This is demonstrated by observing an anisotropic negative spin Seebeck effect along the spin chains in Sr2CuO3. The results show that spin current can flow via quantum fluctuation in spite of the absence of magnetic order, suggesting that a variety of quantum spin systems can be applied to spintronics. Spin Quantum Rectification Project, ERATO, JST, Japan; PRESTO, JST, Japan.

Unexpected Huge Dimerization Ratio in One-Dimensional Carbon Atomic Chains.

PubMed

Lin, Yung-Chang; Morishita, Shigeyuki; Koshino, Masanori; Yeh, Chao-Hui; Teng, Po-Yuan; Chiu, Po-Wen; Sawada, Hidetaka; Suenaga, Kazutomo

2017-01-11

Peierls theory predicted atomic distortion in one-dimensional (1D) crystal due to its intrinsic instability in 1930. Free-standing carbon atomic chains created in situ in transmission electron microscope (TEM)1-3 are an ideal example to experimentally observe the dimerization behavior of carbon atomic chain within a finite length. We report here a surprisingly huge distortion found in the free-standing carbon atomic chains at 773 K, which is 10 times larger than the value expected in the system. Such an abnormally distorted phase only dominates at the elevated temperatures, while two distinct phases, distorted and undistorted, coexist at lower or ambient temperatures. Atom-by-atom spectroscopy indeed shows considerable variations in the carbon 1s spectra at each atomic site but commonly observes a slightly downshifted π* peak, which proves its sp 1 bonding feature. These results suggest that the simple model, relaxed and straight, is not fully adequate to describe the realistic 1D structure, which is extremely sensitive to perturbations such as external force or boundary conditions.

From Semi- to Full-Two-Dimensional Conjugated Side-Chain Design: A Way toward Comprehensive Solar Energy Absorption

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chao, Pengjie; Wang, Huan; Qu, Shiwei

Two polymers with fully two-dimensional (2D) conjugated side chains, 2D-PTB-Th and 2D-PTB-TTh, were synthesized and characterized through simultaneously integrating the 2D-TT and the 2D-BDT monomers onto the polymer backbone. Resulting from the synergistic effect from the conjugated side chains on both monomers, the two polymers showed remarkably efficient absorption of the sunlight and improved pi-pi intermolecular interactions for efficient charge carrier transport. The optimized bulk heterojunction device based on 2D-PTB-Th and PC71BM shows a higher PCE of 9.13% compared to PTB7-Th with a PCE of 8.26%, which corresponds to an approximately 10% improvement in solar energy conversion. The fully 2D-conjugatedmore » side-chain concept reported here developed a new molecular design strategy for polymer materials with enhanced sunlight absorption and efficient solar energy conversion.« less

Geometrically induced nonlinear dynamics in one-dimensional lattices

NASA Astrophysics Data System (ADS)

Hamilton, Merle D.; de Alcantara Bonfim, O. F.

2006-03-01

We present a lattice model consisting of a single one-dimensional chain, where the masses are interconnected by linear springs and allowed to move in a horizontal direction only, as in a monorail. In the transverse direction each mass is also attached to two other linear springs, one on each side of the mass. The ends of these springs are kept at fixed positions. The nonlinearity in the model arises from the geometric constraints imposed on the motion of the masses, as well as from the configuration of the springs, where in the transverse direction the springs are either in the extended or compressed state depending on the position of the masses. Under these conditions we show that solitary waves are present in the system. In the long wavelength limit an analytic solution for these nonlinear waves is found. Numerical integrations of the equations of motion in the full system are also performed to analyze the conditions for the existence and stability of the nonlinear waves.

Intracellular signal propagation in a two-dimensional autocatalytic reaction model.

PubMed

Castiglione, F; Bernaschi, M; Succi, S; Heinrich, R; Kirschner, M W

2002-09-01

We study a simple reaction scheme in a two-dimensional lattice of particles or molecules with a refractory state. We analyze the dynamics of the propagating front as a function of physical-chemical properties of the host medium. The anisotropy of the medium significantly affects the smoothness of the wave front. Similarly, if particles or molecules may diffuse slowly to neighboring sites, then the front wave is more likely to be irregular. Both situations affect the ability of the whole system to relax to the original state, which is a required feature in the biological cells. Attempts to map this simple reaction scheme to reactions involved in the intracellular pathways suggest that, in some cases, signal transduction might take both connotation of a random walk and a propagating wave, depending on the local density of the medium. In particular, a sufficient condition for the appearance of waves in high-density regions of the media, is the existence of at least one autocatalytic reaction in the chain of reactions characterizing the pathway.

The consensus in the two-feature two-state one-dimensional Axelrod model revisited

NASA Astrophysics Data System (ADS)

Biral, Elias J. P.; Tilles, Paulo F. C.; Fontanari, José F.

2015-04-01

The Axelrod model for the dissemination of culture exhibits a rich spatial distribution of cultural domains, which depends on the values of the two model parameters: F, the number of cultural features and q, the common number of states each feature can assume. In the one-dimensional model with F = q = 2, which is closely related to the constrained voter model, Monte Carlo simulations indicate the existence of multicultural absorbing configurations in which at least one macroscopic domain coexist with a multitude of microscopic ones in the thermodynamic limit. However, rigorous analytical results for the infinite system starting from the configuration where all cultures are equally likely show convergence to only monocultural or consensus configurations. Here we show that this disagreement is due simply to the order that the time-asymptotic limit and the thermodynamic limit are taken in the simulations. In addition, we show how the consensus-only result can be derived using Monte Carlo simulations of finite chains.

Neutron Spin Resonance in the 112-Type Iron-Based Superconductor

NASA Astrophysics Data System (ADS)

Xie, Tao; Gong, Dongliang; Ghosh, Haranath; Ghosh, Abyay; Soda, Minoru; Masuda, Takatsugu; Itoh, Shinichi; Bourdarot, Frédéric; Regnault, Louis-Pierre; Danilkin, Sergey; Li, Shiliang; Luo, Huiqian

2018-03-01

We use inelastic neutron scattering to study the low-energy spin excitations of the 112-type iron pnictide Ca0.82La0.18Fe0.96Ni0.04As2 with bulk superconductivity below Tc=22 K . A two-dimensional spin resonance mode is found around E =11 meV , where the resonance energy is almost temperature independent and linearly scales with Tc along with other iron-based superconductors. Polarized neutron analysis reveals the resonance is nearly isotropic in spin space without any L modulations. Because of the unique monoclinic structure with additional zigzag arsenic chains, the As 4 p orbitals contribute to a three-dimensional hole pocket around the Γ point and an extra electron pocket at the X point. Our results suggest that the energy and momentum distribution of the spin resonance does not directly respond to the kz dependence of the fermiology, and the spin resonance intrinsically is a spin-1 mode from singlet-triplet excitations of the Cooper pairs in the case of weak spin-orbital coupling.

Stability of the sectored morphology of polymer crystallites

NASA Astrophysics Data System (ADS)

Alageshan, Jaya Kumar; Hatwalne, Yashodhan; Muthukumar, Murugappan

2016-09-01

When an entangled interpenetrating collection of long flexible polymer chains dispersed in a suitable solvent is cooled to low enough temperatures, thin lamellar crystals form. Remarkably, these lamellae are sectored, with several growth sectors that have differing melting temperatures and growth kinetics, eluding so far an understanding of their origins. We present a theoretical model to explain this six-decade-old challenge by addressing the elasticity of fold surfaces of finite-sized lamella in the presence of disclination-type topological defects arising from anisotropic line tension. Entrapment of a disclination defect in a lamella results in sectors separated by walls, which are soliton solutions of a two-dimensional elliptic sine-Gordon equation. For flat square morphologies, exact results show that sectored squares are more stable than plain squares if the dimensionless anisotropic line tension parameter α =γa n/√{h4Kϕ } (γa n = anisotropic line tension, h4 = fold energy parameter, Kϕ = elastic constant for two-dimensional orientational deformation) is above a critical value, which depends on the size of the square.

Positron trapping in Y1-xPrxBa2Cu3O7-δ and the Fermi surface of YBa2Cu3O7-δ

NASA Astrophysics Data System (ADS)

Shukla, A.; Hoffmann, L.; Manuel, A. A.; Walker, E.; Barbiellini, B.; Peter, M.

1995-03-01

Temperature-dependent positron lifetime measurements in ceramic Y1-xPrxBa2Cu3O7-δ samples reveal positron trapping, in particular at low temperature and for small x. Positrons appear to be completely delocalized for T~400 K and higher. At high temperatures the lifetime for YBa2Cu3O7-δ and PrBa2Cu3O7-δ is identical (~165 ps) and close to the theoretical value. For these reasons a two-dimensional angular correlation of annihilation radiation (2D-ACAR) spectrum was measured in YBa2Cu3O7 at T=400 K. The spectrum width confirms the delocalization of the positron and the 2D-ACAR shows, apart from the one-dimensional Fermi surface due to CuO chains, a smaller Fermi surface sheet centered around the S point, in the first Brillouin zone.

Catena-poly[[bis(1H-benzotriazole-kappaN3)cobalt(II)]-di-mu-tricyanomethanido-kappa2N:N'] and catena-poly[[bis(3,5-dimethyl-1H-pyrazole-kappaN2)manganese(II)]-di-mu-tricyanomethanido-kappa2N:N'].

PubMed

Shao, Ze-Huai; Luo, Jun; Cai, Rui-Fang; Zhou, Xi-Geng; Weng, Lin-Hong; Chen, Zhen-Xia

2004-06-01

Two new one-dimensional coordination polymers, viz. the title compounds, [Co[C(CN)(3)](2)(C(6)H(5)N(3))(2)](n), (I), and [Mn[C(CN)(3)](2)(C(5)H(8)N(2))(2)](n), (II), have been synthesized and characterized by X-ray diffraction. Both complexes consist of linear chains with double 1,5-tricyanomethanide bridges between neighbouring divalent metal ions. The Co and Mn atoms are located on centres of inversion. In (I), the coordination environment of the Co(II) atom is that of an elongated octahedron. The Co(II) atom is coordinated in the equatorial plane by four nitrile N atoms of four bridging tricyanomethanide ions, with Co-N distances of 2.106 (2) and 2.110 (2) A, and in the apical positions by two N atoms from the benzotriazole ligands, with a Co-N distance of 2.149 (2) A. The [Co[C(CN)(3)](2)(C(6)H(5)N(3))(2)] units form infinite chains extending along the a axis. These chains are crosslinked via a hydrogen bond between the uncoordinated nitrile N atom of a tricyanomethanide anion and the H atom on the uncoordinated N atom of a benzotriazole ligand from an adjacent chain, thus forming a three-dimensional network structure. In (II), the Mn(II) atom also adopts a slightly distorted octahedral geometry, with four nitrile N atoms of tricyanomethanide ligands [Mn-N = 2.226 (2) and 2.227 (2) A] in equatorial positions and two N atoms of the monodentate 3,5-dimethylpyrazole ligands [Mn-N = 2.231 (2) A] in the axial sites. In (II), one-dimensional polymeric chains extending along the b axis are formed, with tricyanomethanide anions acting as bidentate bridging ligands. A hydrogen bond between the uncoordinated nitrile N atom of the tricyanomethanide ligand and the H atom on the uncoordinated N atom of a 3,5-dimethylpyrazole group from a neighbouring chain links the molecule into a two-dimensional layered structure.

A protein-dependent side-chain rotamer library.

PubMed

Bhuyan, Md Shariful Islam; Gao, Xin

2011-12-14

Protein side-chain packing problem has remained one of the key open problems in bioinformatics. The three main components of protein side-chain prediction methods are a rotamer library, an energy function and a search algorithm. Rotamer libraries summarize the existing knowledge of the experimentally determined structures quantitatively. Depending on how much contextual information is encoded, there are backbone-independent rotamer libraries and backbone-dependent rotamer libraries. Backbone-independent libraries only encode sequential information, whereas backbone-dependent libraries encode both sequential and locally structural information. However, side-chain conformations are determined by spatially local information, rather than sequentially local information. Since in the side-chain prediction problem, the backbone structure is given, spatially local information should ideally be encoded into the rotamer libraries. In this paper, we propose a new type of backbone-dependent rotamer library, which encodes structural information of all the spatially neighboring residues. We call it protein-dependent rotamer libraries. Given any rotamer library and a protein backbone structure, we first model the protein structure as a Markov random field. Then the marginal distributions are estimated by the inference algorithms, without doing global optimization or search. The rotamers from the given library are then re-ranked and associated with the updated probabilities. Experimental results demonstrate that the proposed protein-dependent libraries significantly outperform the widely used backbone-dependent libraries in terms of the side-chain prediction accuracy and the rotamer ranking ability. Furthermore, without global optimization/search, the side-chain prediction power of the protein-dependent library is still comparable to the global-search-based side-chain prediction methods.

Charge-transfer dynamics in one-dimensional C 60 chains

NASA Astrophysics Data System (ADS)

Pérez-Dieste, V.; Tamai, A.; Greber, T.; Chiuzbaˇian, S. G.; Patthey, L.

2008-06-01

Charge transfer in highly-ordered C 60 chains grown on a Cu(5 5 3) vicinal surface is studied by means of resonant photoemission. Tuning the light polarization, autoionization of the highest occupied molecular orbital (HOMO) was expected to detect anisotropy in this one-dimensional system. For one monolayer C 60 we found no signature of autoionization. This indicates that for an electron which is excited from the C 1s level of C 60 to the lowest unoccupied molecular orbital (LUMO), hybridization leads to delocalization on the femtosecond time-scale and no influence of the light polarization is observed.

Human hydroxysteroid dehydrogenases and pre-receptor regulation: Insights into inhibitor design and evaluation

PubMed Central

Penning, Trevor M.

2011-01-01

Hydroxysteroid dehydrogenases (HSDs) represent a major class of NAD(P)(H) dependent steroid hormone oxidoreductases involved in the pre-receptor regulation of hormone action. This is achieved by HSDs working in pairs so that they can interconvert ketosteroids with hydroxysteroids resulting in a change in ligand potency for nuclear receptors. HSDs belong to two protein superfamilies the aldo-keto reductases and the short-chain dehydrogenase/reductases. In humans, many of the important enzymes have been thoroughly characterized including the elucidation of their three-dimensional structures. Because these enzymes play fundamental roles in steroid hormone action they can be considered to be drug targets for a variety of steroid driven diseases: e.g. metabolic syndrome and obesity, inflammation, and hormone dependent malignancies of the endometrium, prostate and breast. This article will review how fundamental knowledge of these enzymes can be exploited in the development of isoform specific HSD inhibitors from both protein superfamilies. PMID:21272640

Power-law creep behavior of a semiflexible chain.

PubMed

Majumdar, Arnab; Suki, Béla; Rosenblatt, Noah; Alencar, Adriano M; Stamenović, Dimitrije

2008-10-01

Rheological properties of adherent cells are essential for their physiological functions, and microrheological measurements on living cells have shown that their viscoelastic responses follow a weak power law over a wide range of time scales. This power law is also influenced by mechanical prestress borne by the cytoskeleton, suggesting that cytoskeletal prestress determines the cell's viscoelasticity, but the biophysical origins of this behavior are largely unknown. We have recently developed a stochastic two-dimensional model of an elastically joined chain that links the power-law rheology to the prestress. Here we use a similar approach to study the creep response of a prestressed three-dimensional elastically jointed chain as a viscoelastic model of semiflexible polymers that comprise the prestressed cytoskeletal lattice. Using a Monte Carlo based algorithm, we show that numerical simulations of the chain's creep behavior closely correspond to the behavior observed experimentally in living cells. The power-law creep behavior results from a finite-speed propagation of free energy from the chain's end points toward the center of the chain in response to an externally applied stretching force. The property that links the power law to the prestress is the chain's stiffening with increasing prestress, which originates from entropic and enthalpic contributions. These results indicate that the essential features of cellular rheology can be explained by the viscoelastic behaviors of individual semiflexible polymers of the cytoskeleton.

Pyridylamination as a means of analyzing complex sugar chains

PubMed Central

Hase, Sumihiro

2010-01-01

Herein, I describe pyridylamination for versatile analysis of sugar chains. The reducing ends of the sugar chains are tagged with 2-aminopyridine and the resultant chemically stable fluorescent derivatives are used for structural/functional analysis. Pyridylamination is an effective “operating system” for increasing sensitivity and simplifying the analytical procedures including mass spectrometry and NMR. Excellent separation of isomers is achieved by reversed-phase HPLC. However, separation is further improved by two-dimensional HPLC, which involves a combination of reversed-phase HPLC and size-fractionation HPLC. Moreover, a two-dimensional HPLC map is also useful for structural analysis. I describe a simple procedure for preparing homogeneous pyridylamino sugar chains that is less laborious than existing techniques and can be used for functional analysis (e.g., sugar-protein interaction). This novel approach was applied and some of the results are described: i) a glucosyl-serine type sugar chain found in blood coagulation factors; ii) discovery of endo-β-mannosidase (EC 3.2.1.152) and a new type plant α1,2-l-fucosidase; and iii) novel substrate specificity of a cytosolic α-mannosidase. Moreover, using homogeneous sugar chains of a size similar to in vivo substrates we were able to analyze interactions between sugar chains and proteins such as enzymes and lectins in detail. Interestingly, our studies reveal that some enzymes recognize a wider region of the substrate than anticipated. PMID:20431262

Self-Consistency of the Lauritzen-Hoffman and Strobl Models of Polymer Crystallization Evaluated for Poly(epsilon-caprolactone) Fractions and Effect of Composition on the Phenomenon of Concurrent Crystallization in Polyethylene Blends

NASA Astrophysics Data System (ADS)

Sheth, Swapnil Suhas

Narrow molecular weight fractions of poly(epsilon-caprolactone) were successfully obtained using the successive precipitation fractionation technique with toluene/n-heptane as a solvent/nonsolvent pair. Calorimetric studies of the melting behavior of fractions that were crystallized either isothermally or under constant cooling rate conditions suggested that the isothermal crystallization of the samples should be used for a proper evaluation of the molecular weight dependence of the observed melting temperature and degree of crystallinity in PCL. The molecular weight and temperature dependence of the spherulitic growth rate of fractions was studied in the context of the Lauritzen-Hoffman two-phase model and the Strobl three-phase model of polymer crystallization. The zero-growth rate temperatures, determined from spherulitic growth rates using four different methods, are consistent with each other and increase with chain length. The concomitant increase in the apparent secondary nucleation constant was attributed to two factors. First, for longer chains there is an increase in the probability that crystalline stems belong to loose chain-folds, hence, an increase in fold surface free energy. It is speculated that the increase in loose folding and resulting decrease in crystallinity with increasing chain length are associated with the ester group registration requirement in PCL crystals. The second contribution to the apparent nucleation constant arises from chain friction associated with segmental transport across the melt/crystal interface. These factors were responsible for the much stronger chain length dependence of spherulitic growth rates at fixed undercooling observed here with PCL than previously reported for PE and PEO. In the case of PCL, the scaling exponent associated with the chain length dependence of spherulitic growth rates exceeds the upper theoretical bound of 2 predicted from the Brochard- DeGennes chain pullout model. Observation that zero-growth and equilibrium melting temperature values are identical with each other within the uncertainty of their determinations casts serious doubt on the validity of Strobl three-phase model. A novel method is proposed to determine the Porod constant necessary to extrapolate the small angle X-ray scattering intensity data to large scattering vectors. The one-dimensional correlation function determined using this Porod constant yielded the values of lamellar crystal thickness, which were similar to these estimated using the Hosemann-Bagchi Paracrystalline Lattice model. The temperature dependence of the lamellar crystal thickness was consistent with both LH and the Strobl model of polymer crystallization. However, in contrast to the predictions of Strobl's model, the value of the mesomorph-to-crystal equilibrium transition temperature was very close to the zero-growth temperature. Moreover, the lateral block sizes (obtained using wide angle X-ray diffraction) and the lamellar thicknesses were not found to be controlled by the mesomorph-to-crystal equilibrium transition temperature. Hence, we concluded that the crystallization of PCL is not mediated by a mesophase. Metallocene-catalyzed linear low-density (m-LLDPE with 3.4 mol% 1-octene) and conventional low-density (LDPE) polyethylene blends of different compositions were investigated for their melt-state miscibility and concurrent crystallization tendency. Differential scanning calorimetric studies and morphological studies using atomic force microscopy confirm that these blends are miscible in the melt-state for all compositions. LDPE chains are found to crystallize concurrently with m-LLDPE chains during cooling in the m-LLDPE crystallization temperature range. While the extent of concurrent crystallization was found to be optimal in .. .. iv blends with highest m-LLDPE content studied, strong evidence was uncovered for the existence of a saturation effect in the concurrent crystallization behavior. This observation leads us to suggest that co-crystallization, rather than mere concurrent crystallization, of LDPE with m- LLDPE can indeed take place. Matching of the respective sequence length distributions in LDPE and m-LLDPE is suggested to control the extent of co-crystallization.

A one-dimensional zinc(II) coordination polymer with a three-dimensional supramolecular architecture incorporating 1-[(1H-benzimidazol-2-yl)methyl]-1H-tetrazole and adipate.

PubMed

Liu, Chun Li; Huang, Qiu Ying; Meng, Xiang Ru

2016-12-01

The synthesis of coordination polymers or metal-organic frameworks (MOFs) has attracted considerable interest owing to the interesting structures and potential applications of these compounds. It is still a challenge to predict the exact structures and compositions of the final products. A new one-dimensional coordination polymer, catena-poly[[[bis{1-[(1H-benzimidazol-2-yl)methyl]-1H-tetrazole-κN 3 }zinc(II)]-μ-hexane-1,6-dicarboxylato-κ 4 O 1 ,O 1' :O 6 ,O 6' ] monohydrate], {[Zn(C 6 H 8 O 4 )(C 9 H 8 N 6 ) 2 ]·H 2 O} n , has been synthesized by the reaction of Zn(Ac) 2 (Ac is acetate) with 1-[(1H-benzimidazol-2-yl)methyl]-1H-tetrazole (bimt) and adipic acid (H 2 adi) at room temperature. In the polymer, each Zn II ion exhibits an irregular octahedral ZnN 2 O 4 coordination geometry and is coordinated by two N atoms from two symmetry-related bimt ligands and four O atoms from two symmetry-related dianionic adipate ligands. Zn II ions are connected by adipate ligands into a one-dimensional chain which runs parallel to the c axis. The bimt ligands coordinate to the Zn II ions in a monodentate mode on both sides of the main chain. In the crystal, the one-dimensional chains are further connected through N-H...O hydrogen bonds, leading to a three-dimensional supramolecular architecture. In addition, the title polymer exhibits fluorescence, with emissions at 334 and 350 nm in the solid state at room temperature.

Scalable posterior approximations for large-scale Bayesian inverse problems via likelihood-informed parameter and state reduction

NASA Astrophysics Data System (ADS)

Cui, Tiangang; Marzouk, Youssef; Willcox, Karen

2016-06-01

Two major bottlenecks to the solution of large-scale Bayesian inverse problems are the scaling of posterior sampling algorithms to high-dimensional parameter spaces and the computational cost of forward model evaluations. Yet incomplete or noisy data, the state variation and parameter dependence of the forward model, and correlations in the prior collectively provide useful structure that can be exploited for dimension reduction in this setting-both in the parameter space of the inverse problem and in the state space of the forward model. To this end, we show how to jointly construct low-dimensional subspaces of the parameter space and the state space in order to accelerate the Bayesian solution of the inverse problem. As a byproduct of state dimension reduction, we also show how to identify low-dimensional subspaces of the data in problems with high-dimensional observations. These subspaces enable approximation of the posterior as a product of two factors: (i) a projection of the posterior onto a low-dimensional parameter subspace, wherein the original likelihood is replaced by an approximation involving a reduced model; and (ii) the marginal prior distribution on the high-dimensional complement of the parameter subspace. We present and compare several strategies for constructing these subspaces using only a limited number of forward and adjoint model simulations. The resulting posterior approximations can rapidly be characterized using standard sampling techniques, e.g., Markov chain Monte Carlo. Two numerical examples demonstrate the accuracy and efficiency of our approach: inversion of an integral equation in atmospheric remote sensing, where the data dimension is very high; and the inference of a heterogeneous transmissivity field in a groundwater system, which involves a partial differential equation forward model with high dimensional state and parameters.

Inhibition of telomerase by linear-chain fatty acids: a structural analysis.

PubMed Central

Oda, Masako; Ueno, Takamasa; Kasai, Nobuyuki; Takahashi, Hirotada; Yoshida, Hiromi; Sugawara, Fumio; Sakaguchi, Kengo; Hayashi, Hideya; Mizushina, Yoshiyuki

2002-01-01

In the present study, we have found that mono-unsaturated linear-chain fatty acids in the cis configuration with C(18) hydrocarbon chains (i.e. oleic acid) strongly inhibited the activity of human telomerase in a cell-free enzymic assay, with an IC(50) value of 8.6 microM. Interestingly, fatty acids with hydrocarbon chain lengths below 16 or above 20 carbons substantially decreased the potency of inhibition of telomerase. Moreover, the cis-mono-unsaturated C(18) linear-chain fatty acid oleic acid was the strongest inhibitor of all the fatty acids tested. A kinetic study revealed that oleic acid competitively inhibited the activity of telomerase ( K (i)=3.06 microM) with respect to the telomerase substrate primer. The energy-minimized three-dimensional structure of the linear-chain fatty acid was calculated and modelled. A molecule width of 11.53-14.26 A (where 1 A=0.1 nm) in the C(16) to C(20) fatty acid structure was suggested to be important for telomerase inhibition. The three-dimensional structure of the telomerase active site (i.e. the substrate primer-binding site) appears to have a pocket that could bind oleic acid, with the pocket being 8.50 A long and 12.80 A wide. PMID:12121150

Chiral Silver-Lanthanide Metal-Organic Frameworks Comprised of One-Dimensional Triple Right-Handed Helical Chains Based on [Ln7(μ3-OH)8]13+ Clusters.

PubMed

Guo, Yan; Zhang, Lijuan; Muhammad, Nadeem; Xu, Yan; Zhou, Yunshan; Tang, Fang; Yang, Shaowei

2018-02-05

Three new isostructural chiral silver-lanthanide heterometal-organic frameworks [Ag 3 Ln 7 (μ 3 -OH) 8 (bpdc) 6 (NO 3 ) 3 (H 2 O) 6 ](NO 3 )·2H 2 O [Ln = Eu (1), Tb (2, Sm (3); H 2 bpdc = 2,2'-bipyridine-3,3'-dicarboxylic acid] based on heptanuclear lanthanide clusters [Ln 7 (μ 3 -OH) 8 ] 13+ comprised of one-dimensional triple right-handed helical chains were hydrothermally synthesized. Various means such as UV-vis spectroscopy, IR spectroscopy, elemental analysis, powder X-ray diffraction, and thermogravimetric/differential thermal analysis were used to characterize the compounds, wherein compound 3 was crystallographically characterized. In the structure of compound 3, eight μ 3 -OH - groups link seven Sm 3+ ions, forming a heptanuclear cluster, [Sm 7 (μ 3 -OH) 8 ] 13+ , and the adjacent [Sm 7 (μ 3 -OH) 8 ] 13+ clusters are linked by the carboxylic groups of bpdc 2- ligands, leading to the formation of a one-dimensional triple right-handed helical chain. The adjacent triple right-handed helical chains are further joined together by coordinating the pyridyl N atoms of the bpdc 2- ligands with Ag + , resulting in a chiral three-dimensional silver(I)-lanthanide(III) heterometal-organic framework with one-dimensional channels wherein NO 3 - anions and crystal lattice H 2 O molecules are trapped. The compounds were studied systematically with respect to their photoluminescence properties and energy-transfer mechanism, and it was found that H 2 bpdc (the energy level for the triplet states of the ligand H 2 bpdc is 21505 cm -1 ) can sensitize Eu 3+ luminescence more effectively than Tb 3+ and Sm 3+ luminescence because of effective energy transfer from bpdc 2- to Eu 3+ under excitation in compound 1.

Dependence and power in healthcare equipment supply chains.

PubMed

de Jong, Jurriaan L; Benton, W C

2018-03-05

Most healthcare organizations (HCOs) engage Group Purchasing Organizations (GPOs) as an outsourcing strategy to secure their supplies and materials. When an HCO outsources the procurement function to a GPO, this GPO will directly interact with the HCO's supplier on the HCO's behalf. This study investigates how an HCO's dependence on a GPO affects supply chain relationships and power in the healthcare medical equipment supply chain. Hypotheses are tested through factor analysis and structural equation modeling, using primary survey data from HCO procurement managers. An HCO's dependence on a GPO is found to be positively associated with a GPO's reliance on mediated power, but, surprisingly, negatively associated with a GPO's mediated power. Furthermore, analysis indicates that an HCO's dependence on a GPO is positively associated with an HCO's dependence on a GPO-contracted Original Equipment Manufacturer (OEM). HCO reliance on GPOs may lead to a buyer's dependence trap, where HCOs are increasingly dependent on GPOs and OEMs. Implications for HCO procurement managers and recommended steps for mitigation are offered. Power-dependence relationships in the medical equipment supply chain are not consistent with relationships in other, more traditional, supply chains. While dependence in a supply chain relationship typically leads to an increase in reliance on mediated power, GPO-dependent HCOs instead perceive a decrease in GPO mediated power. Furthermore, HCOs that rely on procurement service from GPOs are increasingly dependent on the OEMs.

[Zn(INO) 2(DMF)]·DMF: A new three-dimensional supramolecular open framework containing one-dimensional channels

NASA Astrophysics Data System (ADS)

Hong, Jun

2006-02-01

A three-dimensional supramolecular compound, [Zn(INO) 2(DMF)]·DMF (1) (INO=isonicotinic acid N-oxide), has been prepared in the DMF solution at room temperature, and characterized by elemental analysis, TG and single crystal X-ray diffraction. The three-dimensional supramolecular open framework of 1 contains rectangular channels with the dimensions of 9.02×10.15 Å, assembled from one-dimensional helical chains via hydrogen-bonding and π-π stacking interactions. Furthermore, compound 1 shows blue photoluminescence at room temperature.

Effect of molecular asymmetry on the charge transport physics of high mobility n-type molecular semiconductors investigated by scanning Kelvin probe microscopy.

PubMed

Hu, Yuanyuan; Berdunov, Nikolai; Di, Chong-an; Nandhakumar, Iris; Zhang, Fengjiao; Gao, Xike; Zhu, Daoben; Sirringhaus, Henning

2014-07-22

We have investigated the influence of the symmetry of the side chain substituents in high-mobility, solution processable n-type molecular semiconductors on the performance of organic field-effect transistors (OFETs). We compare two molecules with the same conjugated core, but either symmetric or asymmetric side chain substituents, and investigate the transport properties and thin film growth mode using scanning Kelvin probe microscopy (SKPM) and atomic force microscopy (AFM). We find that asymmetric side chains can induce a favorable two-dimensional growth mode with a bilayer structure, which enables ultrathin films with a single bilayer to exhibit excellent transport properties, while the symmetric molecules adopt an unfavorable three-dimensional growth mode in which transport in the first monolayer at the interface is severely hindered by high-resistance grain boundaries.

Symmetry-Breaking Phase Transition without a Peierls Instability in Conducting Monoatomic Chains

NASA Astrophysics Data System (ADS)

Blumenstein, C.; Schäfer, J.; Morresi, M.; Mietke, S.; Matzdorf, R.; Claessen, R.

2011-10-01

The one-dimensional (1D) model system Au/Ge(001), consisting of linear chains of single atoms on a surface, is scrutinized for lattice instabilities predicted in the Peierls paradigm. By scanning tunneling microscopy and electron diffraction we reveal a second-order phase transition at 585 K. It leads to charge ordering with transversal and vertical displacements and complex interchain correlations. However, the structural phase transition is not accompanied by the electronic signatures of a charge density wave, thus precluding a Peierls instability as origin. Instead, this symmetry-breaking transition exhibits three-dimensional critical behavior. This reflects a dichotomy between the decoupled 1D electron system and the structural elements that interact via the substrate. Such substrate-mediated coupling between the wires thus appears to have been underestimated also in related chain systems.

Optimal Correlations in Many-Body Quantum Systems

NASA Astrophysics Data System (ADS)

Amico, L.; Rossini, D.; Hamma, A.; Korepin, V. E.

2012-06-01

Information and correlations in a quantum system are closely related through the process of measurement. We explore such relation in a many-body quantum setting, effectively bridging between quantum metrology and condensed matter physics. To this aim we adopt the information-theory view of correlations and study the amount of correlations after certain classes of positive-operator-valued measurements are locally performed. As many-body systems, we consider a one-dimensional array of interacting two-level systems (a spin chain) at zero temperature, where quantum effects are most pronounced. We demonstrate how the optimal strategy to extract the correlations depends on the quantum phase through a subtle interplay between local interactions and coherence.

Dependence of Ion Dynamics on the Polymer Chain Length in Poly(ethylene oxide)-Based Polymer Electrolytes.

PubMed

Chattoraj, Joyjit; Knappe, Marisa; Heuer, Andreas

2015-06-04

It is known from experiments that in the polymer electrolyte system, which contains poly(ethylene oxide) chains (PEO), lithium-cations (Li(+)), and bis(trifluoromethanesulfonyl)imide-anions (TFSI(-)), the cation and the anion diffusion and the ionic conductivity exhibit a similar chain-length dependence: with increasing chain length, they start dropping steadily, and later, they saturate to constant values. These results are surprising because Li-cations are strongly correlated with the polymer chains, whereas TFSI-anions do not have such bonding. To understand this phenomenon, we perform molecular dynamics simulations of this system for four different polymer chain lengths. The diffusion results obtained from our simulations display excellent agreement with the experimental data. The cation transport model based on the Rouse dynamics can successfully quantify the Li-diffusion results, which correlates Li diffusion with the polymer center-of-mass motion and the polymer segmental motion. The ionic conductivity as a function of the chain length is then estimated based on the chain-length-dependent ion diffusion, which shows a temperature-dependent deviation for short chain lengths. We argue that in the first regime, counterion correlations modify the conductivity, whereas for the long chains, the system behaves as a strong electrolyte.

A disorder-enhanced quasi-one-dimensional superconductor

PubMed Central

Petrović, A. P.; Ansermet, D.; Chernyshov, D.; Hoesch, M.; Salloum, D.; Gougeon, P.; Potel, M.; Boeri, L.; Panagopoulos, C.

2016-01-01

A powerful approach to analysing quantum systems with dimensionality d>1 involves adding a weak coupling to an array of one-dimensional (1D) chains. The resultant quasi-1D (q1D) systems can exhibit long-range order at low temperature, but are heavily influenced by interactions and disorder due to their large anisotropies. Real q1D materials are therefore ideal candidates not only to provoke, test and refine theories of strongly correlated matter, but also to search for unusual emergent electronic phases. Here we report the unprecedented enhancement of a superconducting instability by disorder in single crystals of Na2−δMo6Se6, a q1D superconductor comprising MoSe chains weakly coupled by Na atoms. We argue that disorder-enhanced Coulomb pair-breaking (which usually destroys superconductivity) may be averted due to a screened long-range Coulomb repulsion intrinsic to disordered q1D materials. Our results illustrate the capability of disorder to tune and induce new correlated electron physics in low-dimensional materials. PMID:27448209

A disorder-enhanced quasi-one-dimensional superconductor.

PubMed

Petrović, A P; Ansermet, D; Chernyshov, D; Hoesch, M; Salloum, D; Gougeon, P; Potel, M; Boeri, L; Panagopoulos, C

2016-07-22

A powerful approach to analysing quantum systems with dimensionality d>1 involves adding a weak coupling to an array of one-dimensional (1D) chains. The resultant quasi-1D (q1D) systems can exhibit long-range order at low temperature, but are heavily influenced by interactions and disorder due to their large anisotropies. Real q1D materials are therefore ideal candidates not only to provoke, test and refine theories of strongly correlated matter, but also to search for unusual emergent electronic phases. Here we report the unprecedented enhancement of a superconducting instability by disorder in single crystals of Na2-δMo6Se6, a q1D superconductor comprising MoSe chains weakly coupled by Na atoms. We argue that disorder-enhanced Coulomb pair-breaking (which usually destroys superconductivity) may be averted due to a screened long-range Coulomb repulsion intrinsic to disordered q1D materials. Our results illustrate the capability of disorder to tune and induce new correlated electron physics in low-dimensional materials.

A coupled two-dimensional main chain torsional potential for protein dynamics: generation and implementation.

PubMed

Li, Yongxiu; Gao, Ya; Zhang, Xuqiang; Wang, Xingyu; Mou, Lirong; Duan, Lili; He, Xiao; Mei, Ye; Zhang, John Z H

2013-09-01

Main chain torsions of alanine dipeptide are parameterized into coupled 2-dimensional Fourier expansions based on quantum mechanical (QM) calculations at M06 2X/aug-cc-pvtz//HF/6-31G** level. Solvation effect is considered by employing polarizable continuum model. Utilization of the M06 2X functional leads to precise potential energy surface that is comparable to or even better than MP2 level, but with much less computational demand. Parameterization of the 2D expansions is against the full main chain torsion space instead of just a few low energy conformations. This procedure is similar to that for the development of AMBER03 force field, except unique weighting factor was assigned to all the grid points. To avoid inconsistency between quantum mechanical calculations and molecular modeling, the model peptide is further optimized at molecular mechanics level with main chain dihedral angles fixed before the calculation of the conformational energy on molecular mechanical level at each grid point, during which generalized Born model is employed. Difference in solvation models at quantum mechanics and molecular mechanics levels makes this parameterization procedure less straightforward. All force field parameters other than main chain torsions are taken from existing AMBER force field. With this new main chain torsion terms, we have studied the main chain dihedral distributions of ALA dipeptide and pentapeptide in aqueous solution. The results demonstrate that 2D main chain torsion is effective in delineating the energy variation associated with rotations along main chain dihedrals. This work is an implication for the necessity of more accurate description of main chain torsions in the future development of ab initio force field and it also raises a challenge to the development of quantum mechanical methods, especially the quantum mechanical solvation models.

Crossover transition in flowing granular chains

NASA Astrophysics Data System (ADS)

Ulrich, Xialing; Fried, Eliot; Shen, Amy Q.

2009-09-01

We report on the dynamical and statistical behavior of flowing collections of granular chains confined two-dimensionally (2D) within a rotating tumbler. Experiments are conducted with systems of chains of fixed length, but various lengths are considered. The dynamics are punctuated by cascades of chains along a free-surface cascades, which drive the development of mixed porous/laminar packing arrangements in bulk. We investigate the conformation of the system, as characterized by the porosity of the flow region occupied by the chains and the mean-square end-to-end distance of the chains during flow. Both of these measures show crossover transitions from a 2D self-avoiding walk to a 2D random walk when the chain length becomes long enough to allow self-contact.

Markov-chain model of classified atomistic transition states for discrete kinetic Monte Carlo simulations.

PubMed

Numazawa, Satoshi; Smith, Roger

2011-10-01

Classical harmonic transition state theory is considered and applied in discrete lattice cells with hierarchical transition levels. The scheme is then used to determine transitions that can be applied in a lattice-based kinetic Monte Carlo (KMC) atomistic simulation model. The model results in an effective reduction of KMC simulation steps by utilizing a classification scheme of transition levels for thermally activated atomistic diffusion processes. Thermally activated atomistic movements are considered as local transition events constrained in potential energy wells over certain local time periods. These processes are represented by Markov chains of multidimensional Boolean valued functions in three-dimensional lattice space. The events inhibited by the barriers under a certain level are regarded as thermal fluctuations of the canonical ensemble and accepted freely. Consequently, the fluctuating system evolution process is implemented as a Markov chain of equivalence class objects. It is shown that the process can be characterized by the acceptance of metastable local transitions. The method is applied to a problem of Au and Ag cluster growth on a rippled surface. The simulation predicts the existence of a morphology-dependent transition time limit from a local metastable to stable state for subsequent cluster growth by accretion. Excellent agreement with observed experimental results is obtained.

Nonlinear force dependence on optically bound micro-particle arrays in the evanescent fields of fundamental and higher order microfibre modes

PubMed Central

Maimaiti, Aili; Holzmann, Daniela; Truong, Viet Giang; Ritsch, Helmut; Nic Chormaic, Síle

2016-01-01

Particles trapped in the evanescent field of an ultrathin optical fibre interact over very long distances via multiple scattering of the fibre-guided fields. In ultrathin fibres that support higher order modes, these interactions are stronger and exhibit qualitatively new behaviour due to the coupling of different fibre modes, which have different propagation wave-vectors, by the particles. Here, we study one dimensional longitudinal optical binding interactions of chains of 3 μm polystyrene spheres under the influence of the evanescent fields of a two-mode microfibre. The observation of long-range interactions, self-ordering and speed variation of particle chains reveals strong optical binding effects between the particles that can be modelled well by a tritter scattering-matrix approach. The optical forces, optical binding interactions and the velocity of bounded particle chains are calculated using this method. Results show good agreement with finite element numerical simulations. Experimental data and theoretical analysis show that higher order modes in a microfibre offer a promising method to not only obtain stable, multiple particle trapping or faster particle propulsion speeds, but that they also allow for better control over each individual trapped object in particle ensembles near the microfibre surface. PMID:27451935

Equilibrium polymerization of cyclic carbonate oligomers. III. Chain branching and the gel transition

NASA Astrophysics Data System (ADS)

Ballone, P.; Jones, R. O.

2002-10-01

Ring-opening polymerization of cyclic polycarbonate oligomers, where monofunctional active sites act on difunctional monomers to produce an equilibrium distribution of rings and chains, leads to a "living polymer." Monte Carlo simulations [two-dimensional (2D) and three-dimensional (3D)] of the effects of single [J. Chem. Phys. 115, 3895 (2001)] and multiple active sites [J. Chem. Phys. 116, 7724 (2002)] are extended here to trifunctional active sites that lead to branching. Low concentrations of trifunctional particles c3 reduce the degree of polymerization significantly in 2D, and higher concentrations (up to 32%) lead to further large changes in the phase diagram. Gel formation is observed at high total density and sizable c3 as a continuous transition similar to percolation. Polymer and gel are much more stable in 3D than in 2D, and both the total density and the value of c3 required to produce high molecular weight aggregates are reduced significantly. The degree of polymerization in high-density 3D systems is increased by the addition of trifunctional monomers and reduced slightly at low densities and low c3. The presence of branching makes equilibrium states more sensitive (in 2D and 3D) to changes in temperature T. The stabilities of polymer and gel are enhanced by increasing T, and—for sufficiently high values of c3—there is a reversible polymer-gel transformation at a density-dependent floor temperature.

Absence of long-range order in the frustrated magnet SrDy2O4 due to trapped defects from a dimensionality crossover

NASA Astrophysics Data System (ADS)

Gauthier, N.; Fennell, A.; Prévost, B.; Uldry, A.-C.; Delley, B.; Sibille, R.; Désilets-Benoit, A.; Dabkowska, H. A.; Nilsen, G. J.; Regnault, L.-P.; White, J. S.; Niedermayer, C.; Pomjakushin, V.; Bianchi, A. D.; Kenzelmann, M.

2017-04-01

Magnetic frustration and low dimensionality can prevent long-range magnetic order and lead to exotic correlated ground states. SrDy2O4 consists of magnetic Dy3 + ions forming magnetically frustrated zigzag chains along the c axis and shows no long-range order to temperatures as low as T =60 mK. We carried out neutron scattering and ac magnetic susceptibility measurements using powder and single crystals of SrDy2O4 . Diffuse neutron scattering indicates strong one-dimensional (1D) magnetic correlations along the chain direction that can be qualitatively accounted for by the axial next-nearest-neighbor Ising model with nearest-neighbor and next-nearest-neighbor exchange J1=0.3 meV and J2=0.2 meV, respectively. Three-dimensional (3D) correlations become important below T*≈0.7 K. At T =60 mK, the short-range correlations are characterized by a putative propagation vector k1 /2=(0 ,1/2 ,1/2 ) . We argue that the absence of long-range order arises from the presence of slowly decaying 1D domain walls that are trapped due to 3D correlations. This stabilizes a low-temperature phase without long-range magnetic order, but with well-ordered chain segments separated by slowly moving domain walls.

Anomalous I-V curve for mono-atomic carbon chains

NASA Astrophysics Data System (ADS)

Song, Bo; Sanvito, Stefano; Fang, Haiping

2010-10-01

The electronic transport properties of mono-atomic carbon chains were studied theoretically using a combination of density functional theory and the non-equilibrium Green's functions method. The I-V curves for the chains composed of an even number of atoms and attached to gold electrodes through sulfur exhibit two plateaus where the current becomes bias independent. In contrast, when the number of carbon atoms in the chain is odd, the electric current simply increases monotonically with bias. This peculiar behavior is attributed to dimerization of the chains, directly resulting from their one-dimensional nature. The finding is expected to be helpful in designing molecular devices, such as carbon-chain-based transistors and sensors, for nanoscale and biological applications.

Event-chain algorithm for the Heisenberg model: Evidence for z≃1 dynamic scaling.

PubMed

Nishikawa, Yoshihiko; Michel, Manon; Krauth, Werner; Hukushima, Koji

2015-12-01

We apply the event-chain Monte Carlo algorithm to the three-dimensional ferromagnetic Heisenberg model. The algorithm is rejection-free and also realizes an irreversible Markov chain that satisfies global balance. The autocorrelation functions of the magnetic susceptibility and the energy indicate a dynamical critical exponent z≈1 at the critical temperature, while that of the magnetization does not measure the performance of the algorithm. We show that the event-chain Monte Carlo algorithm substantially reduces the dynamical critical exponent from the conventional value of z≃2.

A dusty plasma 1-ring to rule them all

NASA Astrophysics Data System (ADS)

Sheridan, T. E.; Gallagher, James C.

2010-04-01

One-dimensional and quasi-one-dimensional strongly-coupled dusty plasma rings have been created experimentally in the DONUT (Dusty ONU experimenT) apparatus. Longitudinal (acoustic) and transverse (optical) dispersion relations for the 1-ring were measured and found to be in very good agreement with the theory for an unbounded straight chain of particles interacting through a Yukawa (i.e., screened Coulomb or Debye-H"uckel) potential. These rings provide a new system in which to study one-dimensional and quasi-one-dimensional physics.

Dissection of the Caffeate Respiratory Chain in the Acetogen Acetobacterium woodii: Identification of an Rnf-Type NADH Dehydrogenase as a Potential Coupling Site▿

PubMed Central

Imkamp, Frank; Biegel, Eva; Jayamani, Elamparithi; Buckel, Wolfgang; Müller, Volker

2007-01-01

The anaerobic acetogenic bacterium Acetobacterium woodii couples caffeate reduction with electrons derived from hydrogen to the synthesis of ATP by a chemiosmotic mechanism with sodium ions as coupling ions, a process referred to as caffeate respiration. We addressed the nature of the hitherto unknown enzymatic activities involved in this process and their cellular localization. Cell extract of A. woodii catalyzes H2-dependent caffeate reduction. This reaction is strictly ATP dependent but can be activated also by acetyl coenzyme A (CoA), indicating that there is formation of caffeyl-CoA prior to reduction. Two-dimensional gel electrophoresis revealed proteins present only in caffeate-grown cells. Two proteins were identified by electrospray ionization-mass spectrometry/mass spectrometry, and the encoding genes were cloned. These proteins are very similar to subunits α (EtfA) and β (EtfB) of electron transfer flavoproteins present in various anaerobic bacteria. Western blot analysis demonstrated that they are induced by caffeate and localized in the cytoplasm. Etf proteins are known electron carriers that shuttle electrons from NADH to different acceptors. Indeed, NADH was used as an electron donor for cytosolic caffeate reduction. Since the hydrogenase was soluble and used ferredoxin as an electron acceptor, the missing link was a ferredoxin:NAD+ oxidoreductase. This activity could be determined and, interestingly, was membrane bound. A search for genes that could encode this activity revealed DNA fragments encoding subunits C and D of a membrane-bound Rnf-type NADH dehydrogenase that is a potential Na+ pump. These data suggest the following electron transport chain: H2 → ferredoxin → NAD+ → Etf → caffeyl-CoA reductase. They also imply that the sodium motive step in the chain is the ferredoxin-dependent NAD+ reduction catalyzed by Rnf. PMID:17873051

[Using Molecular Simulations to Understand Complex Nanoscale Dynamic Phenomena in Polymer Solutions

NASA Technical Reports Server (NTRS)

Smith, Grant

2004-01-01

The first half of the project concentrated on molecular simulation studies of the translocation of model molecules for single-stranded DNA through a nanosized pore. This has resulted in the publication, Translocation of a polymer chain across a nanopore: A Brownian dynamics simulation study, by Pu Tian and Grant D. Smith, JOURNAL OF CHEMICAL PHYSICS VOLUME 119, NUMBER 21 1 DECEMBER 2003, which is attached to this report. In this work we carried out Brownian dynamics simulation studies of the translocation of single polymer chains across a nanosized pore under the driving of an applied field (chemical potential gradient) designed to mimic an electrostatic field. The translocation process can be either dominated by the entropic barrier resulted from restricted motion of flexible polymer chains or by applied forces (or chemical gradient). We focused on the latter case in our studies. Calculation of radius of gyration of the translocating chain at the two opposite sides of the wall shows that the polymer chains are not in equilibrium during the translocation process. Despite this fact, our results show that the one-dimensional diffusion and the nucleation model provide an excellent description of the dependence of average translocation time on the chemical potential gradients, the polymer chain length and the solvent viscosity. In good agreement with experimental results and theoretical predictions, the translocation time distribution of our simple model shows strong non-Gaussian characteristics. It is observed that even for this simple tube-like pore geometry, more than one peak of translocation time distribution can be generated for proper pore diameter and applied field strengths. Both repulsive Weeks-Chandler-Anderson and attractive Lennard-Jones polymer-nanopore interaction were studied. Attraction facilitates the translocation process by shortening the total translocation time and dramatically improve the capturing of polymer chain. The width of the translocation time distribution was found to decrease with increasing temperature, increasing field strength, and decreasing pore diameter.

Non-Linear Dependence of the Height of a Chain Fountain on Drop Height

ERIC Educational Resources Information Center

Andrew, Y.; Kearns, F.; Mustafa, T.; Salih, R.; Ioratim-Uba, A.; Udall, I.; Usama, M.

2015-01-01

If the end of a long chain, which is contained in an elevated beaker, is dropped over the edge of the beaker and falls, it is observed that as the speed of the chain increases the chain rises to form a loop well above the top of the beaker. The name "chain fountain" has been applied to this phenomenon. In this study the dependence of the…

Magnetic behavior in heterometallic one-dimensional chains or octanuclear complex regularly aligned with metal-metal bonds as -Rh-Rh-Pt-Cu-Pt

NASA Astrophysics Data System (ADS)

Uemura, Kazuhiro

2018-06-01

Heterometallic one-dimensional chains, [{Rh2(O2CCH3)4}{Pt2Cu(piam)4(NH3)4}]n(PF6)2n (1 and 2, piam = pivalamidate) and [{Rh2(O2CCH3)4}{Pt2Cu(piam)4(NH3)4}2](CF3CO2)2(ClO4)2·2H2O (3), are paramagnetic one-dimensional chains or octanuclear complexes that are either aligned as -Rh-Rh-Pt-Cu-Pt- (1 and 2) or as Pt-Cu-Pt-Rh-Rh-Pt-Cu-Pt (3) with metal-metal bonds. Compounds 1-3 have rare structures, from the standpoint of that the paramagnetic species of Cu atoms are linked by direct metal-metal bonds. Magnetic susceptibility measurements for 1-3 performed at temperatures of 2 K-300 K indicated that the unpaired electrons localize in the Cu 3dx2-y2 orbitals, where S = 1/2 Cu(II) atoms are weakly antiferromagnetically coupled with J = -0.35 cm-1 (1), -0.47 cm-1 (2), and -0.45 cm-1 (3).

Dependence of Coronary 3-Dimensional Dose Maps on Coronary Topologies and Beam Set in Breast Radiation Therapy: A Study Based on CT Angiographies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Moignier, Alexandra, E-mail: alexandra.moignier@gmail.com; Broggio, David; Derreumaux, Sylvie

2014-05-01

Purpose: In left-side breast radiation therapy (RT), doses to the left main (LM) and left anterior descending (LAD) coronary arteries are usually assessed after delineation by prior anatomic knowledge on the treatment planning computed tomography (CT) scan. In this study, dose sensitivity due to interindividual coronary topology variation was assessed, and hot spots were located. Methods and Materials: Twenty-two detailed heart models, created from heart computed tomography angiographies, were fitted into a single representative female thorax. Two breast RT protocols were then simulated into a treatment planning system: the first protocol comprised tangential and tumoral bed beams (TGs{sub T}B) atmore » 50 + 16 Gy, the second protocol added internal mammary chain beams at 50 Gy to TGs{sub T}B (TGs{sub T}B{sub I}MC). For the heart, the LAD, and the LM, several dose indicators were calculated: dose-volume histograms, mean dose (D{sub mean}), minimal dose received by the most irradiated 2% of the volume (D{sub 2%}), and 3-dimensional (3D) dose maps. Variations of these indicators with anatomies were studied. Results: For the LM, the intermodel dispersion of D{sub mean} and D{sub 2%} was 10% and 11%, respectively, with TGs{sub T}B and 40% and 80%, respectively, with TGs{sub T}B{sub I}MC. For the LAD, these dispersions were 19% (D{sub mean}) and 49% (D{sub 2%}) with TGs{sub T}B and 35% (D{sub mean}) and 76% (D{sub 2%}) with TGs{sub T}B{sub I}MC. The 3D dose maps revealed that the internal mammary chain beams induced hot spots between 20 and 30 Gy on the LM and the proximal LAD for some coronary topologies. Without IMC beams, hot spots between 5 and 26 Gy are located on the middle and distal LAD. Conclusions: Coronary dose distributions with hot spot location and dose level can change significantly depending on coronary topology, as highlighted by 3D coronary dose maps. In clinical practice, coronary imaging may be required for a relevant coronary dose assessment, especially in cases of internal mammary chain irradiation.« less

Oscillatory Dynamics of One-Dimensional Homogeneous Granular Chains

NASA Astrophysics Data System (ADS)

Starosvetsky, Yuli; Jayaprakash, K. R.; Hasan, Md. Arif; Vakakis, Alexander F.

The acoustics of the homogeneous granular chains has been studied extensively both numerically and experimentally in the references cited in the previous chapters. This chapter focuses on the oscillatory behavior of finite dimensional homogeneous granular chains. It is well known that normal vibration modes are the building blocks of the vibrations of linear systems due to the applicability of the principle of superposition. One the other hand, nonlinear theory is deprived of such a general superposition principle (although special cases of nonlinear superpositions do exist), but nonlinear normal modes ‒ NNMs still play an important role in the forced and resonance dynamics of these systems. In their basic definition [1], NNMs were defined as time-periodic nonlinear oscillations of discrete or continuous dynamical systems where all coordinates (degrees-of-freedom) oscillate in-unison with the same frequency; further extensions of this definition have been considered to account for NNMs of systems with internal resonances [2]...

A bead-spring chain as a one-dimensional polyelectrolyte gel.

PubMed

Manning, Gerald S

2018-05-23

The physical principles underlying expansion of a single-chain polyelectrolyte coil caused by Coulomb repulsions among its ionized groups, and the expansion of a cross-linked polyelectrolyte gel, are probably the same. In this paper, we analyze a "one-dimensional" version of a gel, namely, a linear chain of charged beads connected by Hooke's law springs. In the Debye-Hückel range of relatively weak Coulomb strength, where counterion condensation does not occur, the springs are realistically stretched on a nanolength scale by the repulsive interactions among the beads, if we use a spring constant normalized by the inverse square of the solvent Bjerrum length. The persistence length and radius of gyration counter-intuitively decrease when Coulomb strength is increased, if analyzed in the framework of an OSF-type theory; however, a buckling theory generates the increase that is consistent with bead-spring simulations.

Food Chains & Webs. A Multimedia CD-ROM. [CD-ROM].

ERIC Educational Resources Information Center

2001

This CD-ROM is designed for classroom and individual use to teach and learn about food chains and food webs. Integrated animations, custom graphics, three-dimensional representations, photographs, and sound are featured for use in user-controlled activities. Interactive lessons are available to reinforce the subject material. Pre- and post-testing…

Synergistic effects of chlorination and a fully two-dimensional side-chain design on molecular energy level modulation toward non-fullerene photovoltaics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chao, Pengjie; Wang, Huan; Mo, Daize

By taking the advantage of chlorination and fully conjugated side chains,2D-PBTClshows a PCE of up to 8.81% in non-fullerene solar cells, which corresponds to an approximately 28% improvement compared to that ofPTB7-Th-based devices.

Synergistic effects of chlorination and a fully two-dimensional side-chain design on molecular energy level modulation toward non-fullerene photovoltaics

DOE PAGES

Chao, Pengjie; Wang, Huan; Mo, Daize; ...

2017-12-18

By taking the advantage of chlorination and fully conjugated side chains,2D-PBTClshows a PCE of up to 8.81% in non-fullerene solar cells, which corresponds to an approximately 28% improvement compared to that ofPTB7-Th-based devices.

One dimensionalization in the spin-1 Heisenberg model on the anisotropic triangular lattice

NASA Astrophysics Data System (ADS)

Gonzalez, M. G.; Ghioldi, E. A.; Gazza, C. J.; Manuel, L. O.; Trumper, A. E.

2017-11-01

We investigate the effect of dimensional crossover in the ground state of the antiferromagnetic spin-1 Heisenberg model on the anisotropic triangular lattice that interpolates between the regime of weakly coupled Haldane chains (J'≪J ) and the isotropic triangular lattice (J'=J ). We use the density-matrix renormalization group (DMRG) and Schwinger boson theory performed at the Gaussian correction level above the saddle-point solution. Our DMRG results show an abrupt transition between decoupled spin chains and the spirally ordered regime at (J'/J) c˜0.42 , signaled by the sudden closing of the spin gap. Coming from the magnetically ordered side, the computation of the spin stiffness within Schwinger boson theory predicts the instability of the spiral magnetic order toward a magnetically disordered phase with one-dimensional features at (J'/J) c˜0.43 . The agreement of these complementary methods, along with the strong difference found between the intra- and the interchain DMRG short spin-spin correlations for sufficiently large values of the interchain coupling, suggests that the interplay between the quantum fluctuations and the dimensional crossover effects gives rise to the one-dimensionalization phenomenon in this frustrated spin-1 Hamiltonian.

Protein structure-structure alignment with discrete Fréchet distance.

PubMed

Jiang, Minghui; Xu, Ying; Zhu, Binhai

2008-02-01

Matching two geometric objects in two-dimensional (2D) and three-dimensional (3D) spaces is a central problem in computer vision, pattern recognition, and protein structure prediction. In particular, the problem of aligning two polygonal chains under translation and rotation to minimize their distance has been studied using various distance measures. It is well known that the Hausdorff distance is useful for matching two point sets, and that the Fréchet distance is a superior measure for matching two polygonal chains. The discrete Fréchet distance closely approximates the (continuous) Fréchet distance, and is a natural measure for the geometric similarity of the folded 3D structures of biomolecules such as proteins. In this paper, we present new algorithms for matching two polygonal chains in two dimensions to minimize their discrete Fréchet distance under translation and rotation, and an effective heuristic for matching two polygonal chains in three dimensions. We also describe our empirical results on the application of the discrete Fréchet distance to protein structure-structure alignment.

[Co5(mu3-OH)2(btec)2(bpp)]n: a three-dimensional homometallic molecular metamagnet built from the mixed hydroxide/carboxylate-bridged ferrimagnetic-like chains.

PubMed

Jia, Hong-Peng; Li, Wei; Ju, Zhan-Feng; Zhang, Jie

2007-09-07

A three-dimensional homometallic complex [Co(5)(mu(3)-OH)(2)(btec)(2)(bpp)](n) is built from the mixed hydroxide/carboxylate bridged cobalt(ii) chains linked by the 1,2,4,5-benzenetetracarboxylate (btec(4-)) anion and 1,3-bis(4-pyridyl)-propane molecule (bpp). Within each chain, two mu(3)-OH-bridged metal triangles connect to each other by sharing a common vertex to give rise to a bow-tie type Co(5)(mu(3)-OH)(2) subunit, which is joined to adjacent subunits by four mu(1,1)-carboxylate bridges to form a step-like metal-oxygen backbone. The magnetic studies revealed that the coexistence of ferromagnetic and antiferrimagnetic interactions resulted in a ferrimagnetic-like behavior of the homometallic chains. Below a critical temperature (T(N) = 12.5 K), bulk antiferromagnetic ordering was observed at low field due to the weak interchain antiferromagnetic interactions. A metamagnetic transition occurred at a magnetic field of ca. 5 kOe at 2 K.

Tunable evolutions of shock absorption and energy partitioning in magnetic granular chains

NASA Astrophysics Data System (ADS)

Leng, Dingxin; Liu, Guijie; Sun, Lingyu

2018-01-01

In this paper, we investigate the tunable characteristics of shock waves propagating in one-dimensional magnetic granular chains at various chain lengths and magnetic flux densities. According to the Hertz contact theory and Maxwell principle, a discrete element model with coupling elastic and field-induced interaction potentials of adjacent magnetic grains is proposed. We also present hard-sphere approximation analysis to describe the energy partitioning features of magnetic granular chains. The results demonstrate that, for a fixed magnetic field strength, when the chain length is greater than two times of the wave width of the solitary wave, the chain length has little effect on the output energy of the system; for a fixed chain length, the shock absorption and energy partitioning features of magnetic granular chains are remarkably influenced by varying magnetic flux densities. This study implies that the magnetic granular chain is potential to construct adaptive shock absorption components for impulse mitigation.

Synthesis and structures of ligand-dominated one-dimensional silver(I)–bis(pyridylmethyl)amine coordination chains

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lin, Hung-Jui; Liu, Yu-Chiao; Tseng, Yu-Jui

2016-10-15

Reactants slow diffusion of Ag(I) salts with 3,4′-bis(pyridylmethyl)amine (3,4′-bpma), an unsymmetric bis-pyridyl ligand equipped with a non-innocent amine backbone, afforded polymeric coordination adducts 1–5 having a general formula ([Ag(3,4′-bpma)(solv)]X){sub n} (solv = H{sub 2}O, CH{sub 3}OH, and none; X= CF{sub 3}CO{sub 2}{sup –}, BF{sub 4}{sup –}, ClO{sub 4}{sup –}, CF{sub 3}SO{sub 3}{sup –}, and SbF{sub 6}{sup –}). Single-crystal X-ray diffraction (SCXRD) analyses reveal that colorless crystals of Ag(I) coordination polymers (CPs) 1–5 have very similar one-dimensional (1D) non-flat chain structures, which are preferentially depicted as a “zipper-like” rather than a ladder-like or a double-stranded chain topologies. The 3,4′-bpma ligand inmore » these Ag(I) CPs displays a μ{sub 3}-bridging mode with a gauche–trans (1,4, and 5) and a trans–trans (2 and 3) conformations. Noteworthy, anions do not show strong influence on structural modulation of Ag(I) CPs in the solid state, but really affect CP conformations and packing fashions, indicative of a ligand-dominated assembly process for such a Ag(I)–3,4′-bpma system. Thermal stabilities and solid-state photoluminescence properties of crystalline materials 1–5 were investigated. - Graphical abstract: This work has addressed five ligand-dominated Ag(I)–3,4′-bpma polymeric adducts, which show similar one-dimensional non-flat chain structures depicting a “zipper-like” topology rather than a ladder-like or a double-stranded chain structures.« less

Bias-dependent oscillatory electron transport of monatomic sulfur chains

NASA Astrophysics Data System (ADS)

Yu, Jing-Xin; Cheng, Yan; Sanvito, Stefano; Chen, Xiang-Rong

2012-03-01

The bias-dependent oscillatory electron transport of monatomic sulfur chains sandwiched between gold electrodes is investigated with density functional theory and non-equilibrium Green's function method. At zero bias, in contrast to the typical odd-even oscillations observed in most metallic chains, we find that the conductance oscillates with a period of four atoms. However, as the bias voltage is increased the current displays a two-atom periodicity. This emerges gradually, first for the longer chains and then, at voltages larger than 0.7 V, for lengths. The oscillatory behaviors are analyzed by the density of states and the energy-dependent and bias-dependent transmission coefficients.

Theoretical modeling of the electronic structure and exchange interactions in Cu(II)Pc

NASA Astrophysics Data System (ADS)

Wu, Wei; Fisher, A. J.; Harrison, N. M.; Wang, Hai; Wu, Zhenlin; Gardener, Jules; Heutz, Sandrine; Jones, Tim; Aeppli, Gabriel

2012-12-01

We calculate the electronic structure and exchange interactions in a copper(II)phthalocyanine (Cu(II)Pc) crystal as a one-dimensional molecular chain using hybrid exchange density functional theory (DFT). In addition, the intermolecular exchange interactions are also calculated in a molecular dimer using Green's function perturbation theory (GFPT) to illustrate the underlying physics. We find that the exchange interactions depend strongly on the stacking angle, but weakly on the sliding angle (defined in the text). The hybrid DFT calculations also provide an insight into the electronic structure of the Cu(II)Pc molecular chain and demonstrate that on-site electron correlations have a significant effect on the nature of the ground state, the band gap and magnetic excitations. The exchange interactions predicted by our DFT calculations and GFPT calculations agree qualitatively with the recent experimental results on newly found η-Cu(II)Pc and the previous results for the α- and β-phases. This work provides a reliable theoretical basis for the further application of Cu(II)Pc to molecular spintronics and organic-based quantum information processing.

Effects of protein engineering and rational mutagenesis on crystal lattice of single chain antibody fragments

PubMed Central

Kalyoncu, Sibel; Hyun, Jeongmin; Pai, Jennifer C.; Johnson, Jennifer L.; Entzminger, Kevin; Jain, Avni; Heaner, David P.; Morales, Ivan A.; Truskett, Thomas M.; Maynard, Jennifer A.; Lieberman, Raquel L.

2014-01-01

Protein crystallization is dependent upon, and sensitive to, the intermolecular contacts that assist in ordering proteins into a three dimensional lattice. Here we used protein engineering and mutagenesis to affect the crystallization of single chain antibody fragments (scFvs) that recognize the EE epitope (EYMPME) with high affinity. These hypercrystallizable scFvs are under development to assist difficult proteins, such as membrane proteins, in forming crystals, by acting as crystallization chaperones. Guided by analyses of intermolecular crystal lattice contacts, two second-generation anti-EE scFvs were produced, which bind to proteins with installed EE tags. Surprisingly, although non-complementarity determining region (CDR) lattice residues from the parent scFv framework remained unchanged through the processes of protein engineering and rational design, crystal lattices of the derivative scFvs differ. Comparison of energy calculations and the experimentally-determined lattice interactions for this basis set provides insight into the complexity of the forces driving crystal lattice choice and demonstrates the availability of multiple well-ordered surface features in our scFvs capable of forming versatile crystal contacts. PMID:24615866

Determination of glass transition temperature of reduced graphene oxide-poly(vinyl alcohol) composites using temperature dependent Fourier transform infrared spectroscopy

NASA Astrophysics Data System (ADS)

Mahendia, Suman; Heena; Kandhol, Geeta; Deshpande, Uday P.; Kumar, Shyam

2016-05-01

In the present work, structural properties of reduced graphene oxide (RGO) synthesized using modified Hummer's method and its composites with Poly(vinyl alcohol) (PVA) fabricated using solution-cast method have been studied. The structural properties of prepared samples have been systematically studied through UV-Visible absorption, Raman, Fourier Transform Infrared (FTIR) and Differential Scanning Calorimeter (DSC) spectroscopy. Infrared spectroscopy indicates the grafting of PVA chains with graphene layer through the formation of H-bonding linkage in the composites. Temperature-dependent FTIR spectra of PVA-RGO composite films were recorded to obtain the glass transition temperature (Tg) and to study its molecular origin. From these spectra the values of Tg were obtained using two-dimensional (2D) mapping of the first derivative of the absorbance intensity with respect to temperature (dA/dT), over the space of wavenumber and temperature. The value of Tg obtained for pure PVA increases from 78 °C to 92 °C after loading 0.5 wt.% of RGO in PVA and can be attributed to the strong H-bonding interaction between polymer chains and grafted solid surface of RGO. These results are in good agreement with those obtained from DSC analysis. This clearly indicates that the thermal behavior of PVA gets modified with loading of RGO.

The reconstruction of atomic co-ordinates from a protein stereo ribbon diagram when additional information for sufficient sidechain positions is available

NASA Astrophysics Data System (ADS)

Lopes de Oliveira, Paulo Sérgio; Garratt, Richard Charles

1998-11-01

We describe the application of a method for the reconstruction of three-dimensional atomic co-ordinates from a stereo ribbon diagram of a protein when additional information for some of the sidechain positions is available. The method has applications in cases where the 3D co-ordinates have not been made available by any means other than the original publication and are of interest as models for molecular replacement, homology modelling etc. The approach is, on the one hand, more general than other methods which are based on stereo figures which present specific atomic positions, but on the other hand relies on input from a specialist. Its exact implementation will depend on the figure of interest. We have applied the method to the case of the α-d-galactose-binding lectin jacalin with a resultant RMS deviation, compared to the crystal structure, of 1.5 Å for the 133 Cα positions of the α-chain and 2.6 Å for the less regular β-chain. The success of the method depends on the secondary structure of the protein under consideration and the orientation of the stereo diagram itself but can be expected to reproduce the mainchain co-ordinates more accurately than the sidechains. Some ways in which the method may be generalised to other cases are discussed.

Multiple attractors and boundary crises in a tri-trophic food chain.

PubMed

Boer, M P; Kooi, B W; Kooijman, S A

2001-02-01

The asymptotic behaviour of a model of a tri-trophic food chain in the chemostat is analysed in detail. The Monod growth model is used for all trophic levels, yielding a non-linear dynamical system of four ordinary differential equations. Mass conservation makes it possible to reduce the dimension by 1 for the study of the asymptotic dynamic behaviour. The intersections of the orbits with a Poincaré plane, after the transient has died out, yield a two-dimensional Poincaré next-return map. When chaotic behaviour occurs, all image points of this next-return map appear to lie close to a single curve in the intersection plane. This motivated the study of a one-dimensional bi-modal, non-invertible map of which the graph resembles this curve. We will show that the bifurcation structure of the food chain model can be understood in terms of the local and global bifurcations of this one-dimensional map. Homoclinic and heteroclinic connecting orbits and their global bifurcations are discussed also by relating them to their counterparts for a two-dimensional map which is invertible like the next-return map. In the global bifurcations two homoclinic or two heteroclinic orbits collide and disappear. In the food chain model two attractors coexist; a stable limit cycle where the top-predator is absent and an interior attractor. In addition there is a saddle cycle. The stable manifold of this limit cycle forms the basin boundary of the interior attractor. We will show that this boundary has a complicated structure when there are heteroclinic orbits from a saddle equilibrium to this saddle limit cycle. A homoclinic bifurcation to a saddle limit cycle will be associated with a boundary crisis where the chaotic attractor disappears suddenly when a bifurcation parameter is varied. Thus, similar to a tangent local bifurcation for equilibria or limit cycles, this homoclinic global bifurcation marks a region in the parameter space where the top-predator goes extinct. The 'Paradox of Enrichment' says that increasing the concentration of nutrient input can cause destabilization of the otherwise stable interior equilibrium of a bi-trophic food chain. For a tri-trophic food chain enrichment of the environment can even lead to extinction of the highest trophic level.

A Novel Method for Profiling and Quantifying Short- and Medium-Chain Chlorinated Paraffins in Environmental Samples Using Comprehensive Two-Dimensional Gas Chromatography-Electron Capture Negative Ionization High-Resolution Time-of-Flight Mass Spectrometry.

PubMed

Xia, Dan; Gao, Lirong; Zheng, Minghui; Tian, Qichang; Huang, Huiting; Qiao, Lin

2016-07-19

Chlorinated paraffins (CPs) are complex technical mixtures containing thousands of isomers. Analyzing CPs in environmental matrices is extremely challenging. CPs have broad, unresolved profiles when analyzed by one-dimensional gas chromatography (GC). Comprehensive two-dimensional GC (GC×GC) can separate CPs with a high degree of orthogonality. A novel method for simultaneously profiling and quantifying short- and medium-chain CPs, using GC×GC coupled with electron capture negative ionization high-resolution time-of-flight mass spectrometry, was developed. The method allowed 48 CP formula congener groups to be analyzed highly selectively in one injection through accurate mass measurements of the [M - Cl](-) ions in full scan mode. The correlation coefficients (R(2)) for the linear calibration curves for different chlorine contents were 0.982 for short-chain CPs and 0.945 for medium-chain CPs. The method was successfully used to determine CPs in sediment and fish samples. By using this method, with enhanced chromatographic separation and high mass resolution, interferences between CP congeners and other organohalogen compounds, such as toxaphene, are minimized. New compounds, with the formulas C9H14Cl6 and C9H13Cl7, were found in sediment and biological samples for the first time. The method was shown to be a powerful tool for the analysis of CPs in environmental samples.

Low temperature scanning tunneling microscopy of metallic and organic nanostructures

NASA Astrophysics Data System (ADS)

Fölsch, Stefan

2006-03-01

Low temperature scanning tunneling microscopy (LT-STM) is capable of both characterizing and manipulating atomic-scale structures at surfaces. It thus provides a powerful experimental tool to gain fundamental insight into how electronic properties evolve when controlling size, geometry, and composition of nanometric model systems at the level of single atoms and molecules. The experiments discussed in this talk employ a Cu(111) surface onto which perfect nanostructures are assembled from native adatoms and organic molecules. Using single Cu adatoms as building blocks, we obtain zero-, one-, and two-dimensional quantum objects (corresponding to the discrete adatom, monatomic adatom chains, and compact adatom assemblies) with intriguing electronic properties. Depending on the structure shape and the number of incorporated atoms we observe the formation of characteristic quantum levels which merge into the sp-derived Shockley surface state in the limit of extended 2D islands; this state exists on many surfaces, such as Cu(111). Our results reveal the natural linkage between this traditional surface property, the quantum confinement in compact adatom structures, and the quasi-atomic state associated with the single adatom. In a second step, we study the interaction of pentacene (C22H14) with Cu adatom chains serving as model quantum wires. We find that STM-based manipulation is capable of connecting single molecules to the chain ends in a defined way, and that the molecule-chain interaction shifts the chain-localized quantum states to higher binding energies. The present system provides an instructive model case to study single organic molecules interacting with metallic nanostructures. The microscopic nature of such composite structures is of importance for any future molecular-based device realization since it determines the contact conductance between the molecular unit and its metal ''contact pad''.

Novel scheme to compute chemical potentials of chain molecules on a lattice

NASA Astrophysics Data System (ADS)

Mooij, G. C. A. M.; Frenkel, D.

We present a novel method that allows efficient computation of the total number of allowed conformations of a chain molecule in a dense phase. Using this method, it is possible to estimate the chemical potential of such a chain molecule. We have tested the present method in simulations of a two-dimensional monolayer of chain molecules on a lattice (Whittington-Chapman model) and compared it with existing schemes to compute the chemical potential. We find that the present approach is two to three orders of magnitude faster than the most efficient of the existing methods.

Self-Assembled Layering of Magnetic Nanoparticles in a Ferrofluid on Silicon Surfaces.

PubMed

Theis-Bröhl, Katharina; Vreeland, Erika C; Gomez, Andrew; Huber, Dale L; Saini, Apurve; Wolff, Max; Maranville, Brian B; Brok, Erik; Krycka, Kathryn L; Dura, Joseph A; Borchers, Julie A

2018-02-07

This article describes the three-dimensional self-assembly of monodisperse colloidal magnetite nanoparticles (NPs) from a dilute water-based ferrofluid onto a silicon surface and the dependence of the resultant magnetic structure on the applied field. The NPs assemble into close-packed layers on the surface followed by more loosely packed ones. The magnetic field-dependent magnetization of the individual NP layers depends on both the rotational freedom of the layer and the magnetization of the adjacent layers. For layers in which the NPs are more free to rotate, the easy axis of the NP can readily orient along the field direction. In more dense packing, free rotation of the NPs is hampered, and the NP ensembles likely build up quasi-domain states to minimize energy, which leads to lower magnetization in those layers. Detailed analysis of polarized neutron reflectometry data together with model calculations of the arrangement of the NPs within the layers and input from small-angle scattering measurements provide full characterization of the core/shell NP dimensions, degree of chaining, arrangement of the NPs within the different layers, and magnetization depth profile.

Magnetic gating of a 2D topological insulator

NASA Astrophysics Data System (ADS)

Dang, Xiaoqian; Burton, J. D.; Tsymbal, Evgeny Y.

2016-09-01

Deterministic control of transport properties through manipulation of spin states is one of the paradigms of spintronics. Topological insulators offer a new playground for exploring interesting spin-dependent phenomena. Here, we consider a ferromagnetic ‘gate’ representing a magnetic adatom coupled to the topologically protected edge state of a two-dimensional (2D) topological insulator to modulate the electron transmission of the edge state. Due to the locked spin and wave vector of the transport electrons the transmission across the magnetic gate depends on the mutual orientation of the adatom magnetic moment and the current. If the Fermi energy matches an exchange-split bound state of the adatom, the electron transmission can be blocked due to the full back scattering of the incident wave. This antiresonance behavior is controlled by the adatom magnetic moment orientation so that the transmission of the edge state can be changed from 1 to 0. Expanding this consideration to a ferromagnetic gate representing a 1D chain of atoms shows a possibility to control the spin-dependent current of a strip of a 2D topological insulator by magnetization orientation of the ferromagnetic gate.

Polymer ultrapermeability from the inefficient packing of 2D chains

NASA Astrophysics Data System (ADS)

Rose, Ian; Bezzu, C. Grazia; Carta, Mariolino; Comesaña-Gándara, Bibiana; Lasseuguette, Elsa; Ferrari, M. Chiara; Bernardo, Paola; Clarizia, Gabriele; Fuoco, Alessio; Jansen, Johannes C.; Hart, Kyle E.; Liyana-Arachchi, Thilanga P.; Colina, Coray M.; McKeown, Neil B.

2017-09-01

The promise of ultrapermeable polymers, such as poly(trimethylsilylpropyne) (PTMSP), for reducing the size and increasing the efficiency of membranes for gas separations remains unfulfilled due to their poor selectivity. We report an ultrapermeable polymer of intrinsic microporosity (PIM-TMN-Trip) that is substantially more selective than PTMSP. From molecular simulations and experimental measurement we find that the inefficient packing of the two-dimensional (2D) chains of PIM-TMN-Trip generates a high concentration of both small (<0.7 nm) and large (0.7-1.0 nm) micropores, the former enhancing selectivity and the latter permeability. Gas permeability data for PIM-TMN-Trip surpass the 2008 Robeson upper bounds for O2/N2, H2/N2, CO2/N2, H2/CH4 and CO2/CH4, with the potential for biogas purification and carbon capture demonstrated for relevant gas mixtures. Comparisons between PIM-TMN-Trip and structurally similar polymers with three-dimensional (3D) contorted chains confirm that its additional intrinsic microporosity is generated from the awkward packing of its 2D polymer chains in a 3D amorphous solid. This strategy of shape-directed packing of chains of microporous polymers may be applied to other rigid polymers for gas separations.

Nonlinear mechanisms of two-dimensional wave-wave transformations in the initially coupled acoustic structure

NASA Astrophysics Data System (ADS)

Vorotnikov, K.; Starosvetsky, Y.

2018-01-01

The present study concerns two-dimensional nonlinear mechanisms of bidirectional and unidirectional channeling of longitudinal and shear waves emerging in the locally resonant acoustic structure. The system under consideration comprises an oscillatory chain of the axially coupled masses. Each mass of the chain is subject to the local linear potential along the lateral direction and incorporates the lightweight internal rotator. In the present work, we demonstrate the emergence of special resonant regimes of complete bi- and unidirectional transitions between the longitudinal and the shear waves of the locally resonant chain. These regimes are manifested by the two-dimensional energy channeling between the longitudinal and the shear traveling waves in the recurrent as well as the irreversible fashion. We show that the spatial control of the two dimensional energy flow between the longitudinal and the shear waves is solely governed by the motion of the internal rotators. Nonlinear analysis of the regimes of a bidirectional wave channeling unveils their global bifurcation structure and predicts the zones of their spontaneous transitions from a complete bi-directional wave channeling to the one-directional entrapment. An additional regime of a complete irreversible resonant transformation of the longitudinal wave into a shear wave is analyzed in the study. The intrinsic mechanism governing the unidirectional wave reorientation is described analytically. The results of the analysis of both mechanisms are substantiated by the numerical simulations of the full model and are found to be in a good agreement.

A series of Cadmium(II) complexes with 2-substituted terephthalate building block and N-Donor co-ligands: Structural diversity and fluorescence properties

NASA Astrophysics Data System (ADS)

Ren, Yixia; Zhou, Shanhong; Wang, Zhixiang; Zhang, Meili; Wang, Jijiang; Cao, Jia

2017-11-01

Four new Cd(II) complexes have been prepared based on 1,2,4-trimellitic acid (H3tma) and monosodium 2-sulfoterephthalate (2-NaH2stp), formulated as [Cd2(Htma)2 (dpp)2(H2O)] (1), [Cd3 (tma)2 (2,4-bipy)4(H2O)2] (2), [Cd (2-Hstp) (2,2'-bipy)2]·2H2O (3) and [Cd (2-Hstp) (2,4-bipy) (H2O)2] (4) (dpp = dipyrido [3,2-a:2‧,3'-c] phenazine, 2,4-bipy = 2,4-bipyridine, 2,2'-bipy = 2,2'- bipyridine) by hydrothermal method. X-ray diffraction structural analyses show all these complexes crystallized in triclinic crystal system of Pī space group, but their structures are diverse. Complex 1 exhibits an infinite one-dimensional chain featuring the left- and right-handed stranded chains interweaved each other. For 2, the two-dimensional network is constructed by one-dimensional ladder-like chain linked by Cd2 ions. In complex 3, the cadmium ion is surrounded with one 2-Hstp2- anion and two 2,2'-bipy molecules. Complex 4 is also a discrete structure based on a metallic dimer unit. In all these complexes, the N-donor co-ligands take the important roles in the assembly of three-dimensional supramolecular structures. The fluorescence properties of complexes 1-4 could be assigned to the π - π* transition of organic ligands.

Expanding the remarkable structural diversity of uranyl tellurites: hydrothermal preparation and structures of K[UO(2)Te(2)O(5)(OH)], Tl(3)[(UO(2))(2)[Te(2)O(5)(OH)](Te(2)O(6))].2H(2)O, beta-Tl(2)[UO(2)(TeO(3))(2)], and Sr(3)[UO(2)(TeO(3))(2)](TeO(3))(2).

PubMed

Almond, Philip M; Albrecht-Schmitt, Thomas E

2002-10-21

The reactions of UO(2)(C(2)H(3)O(2))(2).2H(2)O with K(2)TeO(3).H(2)O, Na(2)TeO(3) and TlCl, or Na(2)TeO(3) and Sr(OH)(2).8H(2)O under mild hydrothermal conditions yield K[UO(2)Te(2)O(5)(OH)] (1), Tl(3)[(UO(2))(2)[Te(2)O(5)(OH)](Te(2)O(6))].2H(2)O (2) and beta-Tl(2)[UO(2)(TeO(3))(2)] (3), or Sr(3)[UO(2)(TeO(3))(2)](TeO(3))(2) (4), respectively. The structure of 1 consists of tetragonal bipyramidal U(VI) centers that are bound by terminal oxo groups and tellurite anions. These UO(6) units span between one-dimensional chains of corner-sharing, square pyramidal TeO(4) polyhedra to create two-dimensional layers. Alternating corner-shared oxygen atoms in the tellurium oxide chains are protonated to create short/long bonding patterns. The one-dimensional chains of corner-sharing TeO(4) units found in 1 are also present in 2. However, in 2 there are two distinct chains present, one where alternating corner-shared oxygen atoms are protonated, and one where the chains are unprotonated. The uranyl moieties in 2 are bound by five oxygen atoms from the tellurite chains to create seven-coordinate pentagonal bipyramidal U(VI). The structures of 3 and 4 both contain one-dimensional [UO(2)(TeO(3))(2)](2-) chains constructed from tetragonal bipyramidal U(VI) centers that are bridged by tellurite anions. The chains differ between 3 and 4 in that all of the pyramidal tellurite anions in 3 have the same orientation, whereas the tellurite anions in 4 have opposite orientations on each side of the chain. In 4, there are also additional isolated TeO(3)(2-) anions present. Crystallographic data: 1, orthorhombic, space group Cmcm, a = 7.9993(5) A, b = 8.7416(6) A, c = 11.4413(8) A, Z = 4; 2, orthorhombic, space group Pbam, a = 10.0623(8) A, b = 23.024(2) A, c = 7.9389(6) A, Z = 4; 3, monoclinic, space group P2(1)/n, a = 5.4766(4) A, b = 8.2348(6) A, c = 20.849(3) A, beta = 92.329(1) degrees, Z = 4; 4, monoclinic, space group C2/c, a = 20.546(1) A, b = 5.6571(3) A, c = 13.0979(8) A, beta = 94.416(1) degrees, Z = 4.

Maximizing kinetic energy transfer in one-dimensional many-body collisions

NASA Astrophysics Data System (ADS)

Ricardo, Bernard; Lee, Paul

2015-03-01

The main problem discussed in this paper involves a simple one-dimensional two-body collision, in which the problem can be extended into a chain of one-dimensional many-body collisions. The result is quite interesting, as it provides us with a thorough mathematical understanding that will help in designing a chain system for maximum energy transfer for a range of collision types. In this paper, we will show that there is a way to improve the kinetic energy transfer between two masses, and the idea can be applied recursively. However, this method only works for a certain range of collision types, which is indicated by a range of coefficients of restitution. Although the concept of momentum, elastic and inelastic collision, as well as Newton’s laws, are taught in junior college physics, especially in Singapore schools, students in this level are not expected to be able to do this problem quantitatively, as it requires rigorous mathematics, including calculus. Nevertheless, this paper provides nice analytical steps that address some common misconceptions in students’ way of thinking about one-dimensional collisions.

Syntheses, structures, photoluminescence of four dicarboxylate-controlled Zn(II) coordination complexes incorporating flexible 1-(4-pyridylmethyl)-benzimidazole ligand

NASA Astrophysics Data System (ADS)

Hao, Hong-Jun; Du, Ming-Yue; Wang, Dan-Feng; Sun, Cheng-Jie; Wang, Zhan-Hui; Huang, Rong-Bin; Zheng, Lan-Sun

2013-09-01

Four Zn(II) coordination complexes, namely {[Zn(pmbm)2(tpa)]·H2O}n (1), {[Zn(pmbm)(phda)]·2(H2O)}n (2), [Zn(pmbm)(aze)]n (3), {[Zn(pmbm)(1,4-ndc)]·2(CH3OH)}n (4) [pmbm = 1-(4-pyridylmethyl)-benzimidazole, H2tpa = terephthalic acid, H2phda = phenylenediacetic acid, H2aze = azelaic acid, 1,4-ndcH2 = 1,4-naphthalenedicarboxylic acid] have been synthesized by solution phase ultrasonic reactions of Zn(AC)2·2H2O with pmbm and various dicarboxylates ligands under the ammoniacal condition. All the complexes have been characterized by elemental analyses, IR spectra and X-ray diffraction. Complexes 1 and 2 exhibit one-dimensional chains structure and complex 3 and 4 are two-dimensional sheets structure with (4,4) topology. Complexes 1-4 spanning from one-dimensional chains to two-dimensional sheets suggest that dicarboxylates play significant roles in the formation of such coordination architectures. The photoluminescences of the complexes were also investigated in the solid state at room temperature.

Werner states and the two-spinors Heisenberg anti-ferromagnet

NASA Astrophysics Data System (ADS)

Batle, J.; Casas, M.; Plastino, A.; Plastino, A. R.

2005-08-01

We ascertain, following ideas of Arnesen, Bose, and Vedral concerning thermal entanglement [Phys. Rev. Lett. 87 (2001) 017901] and using the statistical tool called entropic non-triviality [P.W. Lamberti, M.T. Martin, A. Plastino, O.A. Rosso, Physica A 334 (2004) 119], that there is a one-to-one correspondence between (i) the mixing coefficient x of a Werner state, on the one hand, and (ii) the temperature T of the one-dimensional Heisenberg two-spin chain with a magnetic field B along the z-axis, on the other one. This is true for each value of B below a certain critical value B. The pertinent mapping depends on the particular B-value one selects within such a range.

Structure and dynamics in low-dimensional guest host solids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fischer, J.

1991-04-01

This progress report presents results from work during the period of June 1, 1990 through May 31st, 1991. Topics discussed include instrumentation, publications, and personnel. Work areas discussed include: pressure-induced transitions in Li- and Ag-TiS{sub 2}, hyper-dense superconducting GIC's, temperature-dependent x-ray structure of (CH){sub x} and (CH){sub 2{sup x}}:analogies to rotator phases in short-chain alkanes, trans-(CH){sub x} at high'' pressure, broken symmetries'' in polymer intercalation channel lattices, high-resolution study of conductivity and cell potential vs. concentration in K-doped (CH){sub x}, new'' doped (CH){sub x} phases: ternary compounds and amorphous'' intercalation compounds, and vibrational density states from inelastic neutron scattering. (JF).

Transition records of stationary Markov chains.

PubMed

Naudts, Jan; Van der Straeten, Erik

2006-10-01

In any Markov chain with finite state space the distribution of transition records always belongs to the exponential family. This observation is used to prove a fluctuation theorem, and to show that the dynamical entropy of a stationary Markov chain is linear in the number of steps. Three applications are discussed. A known result about entropy production is reproduced. A thermodynamic relation is derived for equilibrium systems with Metropolis dynamics. Finally, a link is made with recent results concerning a one-dimensional polymer model.

Surface Enhanced Raman Scattering Monitoring of Chain Alignment in Freely Suspended Nanomembranes

NASA Astrophysics Data System (ADS)

Jiang, Chaoyang; Lio, Wilber Y.; Tsukruk, Vladimir V.

2005-09-01

The molecular chain reorganization in freely standing membranes with encapsulated gold nanoparticles was studied with surface enhanced Raman scattering (SERS) in the course of their elastic deformations. The efficient SERS was enabled by optimizing the design of gold nanoparticle forming chainlike aggregates, thus creating an exceptional ability to conduct in situ monitoring. Small deformations resulted in the radial orientation of side phenyl rings of polymer backbones while larger deflections led to the polymer chains bridging adjacent nanoparticles within one-dimensional aggregates.

Leapfrog Diffusion Mechanism for One-Dimensional Chains on Missing-Row Reconstructed Surfaces

NASA Astrophysics Data System (ADS)

Montalenti, F.; Ferrando, R.

1999-02-01

We analyze the in-channel diffusion of dimers and longer n-adatom chains on Au and Pt (110) \\(1×2\\) surfaces by molecular dynamics simulations. From our calculations it arises that, on the missing-row reconstructed surface, a novel diffusion process, called leapfrog, dominates over concerted jumps, thus becoming the most frequent diffusion mechanism.

Dynamical phases in a one-dimensional chain of heterospecies Rydberg atoms with next-nearest-neighbor interactions

NASA Astrophysics Data System (ADS)

Qian, Jing; Zhang, Lu; Zhai, Jingjing; Zhang, Weiping

2015-12-01

We theoretically investigate the dynamical phase diagram of a one-dimensional chain of laser-excited two-species Rydberg atoms. The existence of a variety of unique dynamical phases in the experimentally achievable parameter region is predicted under the mean-field approximation, and the change in those phases when the effect of the next-nearest-neighbor interaction is included is further discussed. In particular, we find that the com-petition of the strong Rydberg-Rydberg interactions and the optical excitation imbalance can lead to the presence of complex multiple chaotic phases, which are highly sensitive to the initial Rydberg-state population and the strength of the next-nearest-neighbor interactions.

Complex behavior in chains of nonlinear oscillators.

PubMed

Alonso, Leandro M

2017-06-01

This article outlines sufficient conditions under which a one-dimensional chain of identical nonlinear oscillators can display complex spatio-temporal behavior. The units are described by phase equations and consist of excitable oscillators. The interactions are local and the network is poised to a critical state by balancing excitation and inhibition locally. The results presented here suggest that in networks composed of many oscillatory units with local interactions, excitability together with balanced interactions is sufficient to give rise to complex emergent features. For values of the parameters where complex behavior occurs, the system also displays a high-dimensional bifurcation where an exponentially large number of equilibria are borne in pairs out of multiple saddle-node bifurcations.

Measurement-based quantum teleportation on finite AKLT chains

NASA Astrophysics Data System (ADS)

Fujii, Akihiko; Feder, David

In the measurement-based model of quantum computation, universal quantum operations are effected by making repeated local measurements on resource states which contain suitable entanglement. Resource states include two-dimensional cluster states and the ground state of the Affleck-Kennedy-Lieb-Tasaki (AKLT) state on the honeycomb lattice. Recent studies suggest that measurements on one-dimensional systems in the Haldane phase teleport perfect single-qubit gates in the correlation space, protected by the underlying symmetry. As laboratory realizations of symmetry-protected states will necessarily be finite, we investigate the potential for quantum gate teleportation in finite chains of a bilinear-biquadratic Hamiltonian which is a generalization of the AKLT model representing the full Haldane phase.

Peculiar spectral statistics of ensembles of trees and star-like graphs

DOE PAGES

Kovaleva, V.; Maximov, Yu; Nechaev, S.; ...

2017-07-11

In this paper we investigate the eigenvalue statistics of exponentially weighted ensembles of full binary trees and p-branching star graphs. We show that spectral densities of corresponding adjacency matrices demonstrate peculiar ultrametric structure inherent to sparse systems. In particular, the tails of the distribution for binary trees share the \\Lifshitz singularity" emerging in the onedimensional localization, while the spectral statistics of p-branching star-like graphs is less universal, being strongly dependent on p. The hierarchical structure of spectra of adjacency matrices is interpreted as sets of resonance frequencies, that emerge in ensembles of fully branched tree-like systems, known as dendrimers. However,more » the relaxational spectrum is not determined by the cluster topology, but has rather the number-theoretic origin, re ecting the peculiarities of the rare-event statistics typical for one-dimensional systems with a quenched structural disorder. The similarity of spectral densities of an individual dendrimer and of ensemble of linear chains with exponential distribution in lengths, demonstrates that dendrimers could be served as simple disorder-less toy models of one-dimensional systems with quenched disorder.« less

Abelian Toda field theories on the noncommutative plane

NASA Astrophysics Data System (ADS)

Cabrera-Carnero, Iraida

2005-10-01

Generalizations of GL(n) abelian Toda and GL with tilde above(n) abelian affine Toda field theories to the noncommutative plane are constructed. Our proposal relies on the noncommutative extension of a zero-curvature condition satisfied by algebra-valued gauge potentials dependent on the fields. This condition can be expressed as noncommutative Leznov-Saveliev equations which make possible to define the noncommutative generalizations as systems of second order differential equations, with an infinite chain of conserved currents. The actions corresponding to these field theories are also provided. The special cases of GL(2) Liouville and GL with tilde above(2) sinh/sine-Gordon are explicitly studied. It is also shown that from the noncommutative (anti-)self-dual Yang-Mills equations in four dimensions it is possible to obtain by dimensional reduction the equations of motion of the two-dimensional models constructed. This fact supports the validity of the noncommutative version of the Ward conjecture. The relation of our proposal to previous versions of some specific Toda field theories reported in the literature is presented as well.

Nonlinear energy transport in one-dimensional lattices

NASA Astrophysics Data System (ADS)

Vuppuluri, P.; Hamilton, M.; de Alcantara Bonfim, O. F.

2007-03-01

We present a simple lattice model consisting of a one-dimensional chain, where the masses are interconnected by linear springs and allowed to move in the horizontal direction only, as in a monorail. In the transverse direction each mass is also attached to two other springs, one on each side of the mass. The ends of these springs are kept at fixed positions. The nonlinearity in the model arises from the geometric constraints imposed on the motion of the masses, as well as from the configuration of the springs. In the transverse directions the springs are either in the extended or compressed state depending on the position of the mass. Under these conditions we show that solitary waves are present in the system. In the long wavelength limit an analytical solution for these nonlinear waves is found. Numeric integrations of the equations of motion in the full system are also performed to analyze the conditions for the existence and stability of the nonlinear waves. Nonlinear supratransmission is examined and shown to exist in the model and an explanation of its mechanism is presented.

Structure and Electrical Conductivity of AgTaS 3

NASA Astrophysics Data System (ADS)

Kim, Changkeun; Yun, Hoseop; Lee, Youngju; Shin, Heekyoon; Liou, Kwangkyoung

1997-09-01

Single crystals of the compound AgTaS 3have been prepared through reactions of the elements with halide mixtures. The structure of AgTaS 3has been analyzed by single-crystal X-ray diffraction methods. AgTaS 3crystallizes in the space group D172h- Cmcmof the orthorhombic system with four formula units in a cell of dimensions a=3.378(2), b=14.070(5), c=7.756(3) Å. The structure of AgTaS 3consists of two-dimensional 2∞[TaS -3] layers separated by Ag +cations. The layer is composed of Ta-centered bicapped trigonal prisms stacked on top of each other by sharing triangular faces. These chains are linked to form the infinite two-dimensional 2∞[TaS -3] slabs. These layers are held together through van der Waals interactions, and Ag +ions reside in the distorted octahedral sites between the layers. The temperature dependence of the electrical conductivity along the needle axis of AgTaS 3shows the typical behavior of an extrinsic semiconductor.

Neutron Spin Resonance in the 112-Type Iron-Based Superconductor.

PubMed

Xie, Tao; Gong, Dongliang; Ghosh, Haranath; Ghosh, Abyay; Soda, Minoru; Masuda, Takatsugu; Itoh, Shinichi; Bourdarot, Frédéric; Regnault, Louis-Pierre; Danilkin, Sergey; Li, Shiliang; Luo, Huiqian

2018-03-30

We use inelastic neutron scattering to study the low-energy spin excitations of the 112-type iron pnictide Ca_{0.82}La_{0.18}Fe_{0.96}Ni_{0.04}As_{2} with bulk superconductivity below T_{c}=22  K. A two-dimensional spin resonance mode is found around E=11  meV, where the resonance energy is almost temperature independent and linearly scales with T_{c} along with other iron-based superconductors. Polarized neutron analysis reveals the resonance is nearly isotropic in spin space without any L modulations. Because of the unique monoclinic structure with additional zigzag arsenic chains, the As 4p orbitals contribute to a three-dimensional hole pocket around the Γ point and an extra electron pocket at the X point. Our results suggest that the energy and momentum distribution of the spin resonance does not directly respond to the k_{z} dependence of the fermiology, and the spin resonance intrinsically is a spin-1 mode from singlet-triplet excitations of the Cooper pairs in the case of weak spin-orbital coupling.

Peculiar spectral statistics of ensembles of trees and star-like graphs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kovaleva, V.; Maximov, Yu; Nechaev, S.

In this paper we investigate the eigenvalue statistics of exponentially weighted ensembles of full binary trees and p-branching star graphs. We show that spectral densities of corresponding adjacency matrices demonstrate peculiar ultrametric structure inherent to sparse systems. In particular, the tails of the distribution for binary trees share the \\Lifshitz singularity" emerging in the onedimensional localization, while the spectral statistics of p-branching star-like graphs is less universal, being strongly dependent on p. The hierarchical structure of spectra of adjacency matrices is interpreted as sets of resonance frequencies, that emerge in ensembles of fully branched tree-like systems, known as dendrimers. However,more » the relaxational spectrum is not determined by the cluster topology, but has rather the number-theoretic origin, re ecting the peculiarities of the rare-event statistics typical for one-dimensional systems with a quenched structural disorder. The similarity of spectral densities of an individual dendrimer and of ensemble of linear chains with exponential distribution in lengths, demonstrates that dendrimers could be served as simple disorder-less toy models of one-dimensional systems with quenched disorder.« less

Micromechanics-based magneto-elastic constitutive modeling of particulate composites

NASA Astrophysics Data System (ADS)

Yin, Huiming

Modified Green's functions are derived for three situations: a magnetic field caused by a local magnetization, a displacement field caused by a local body force and a displacement field caused by a local prescribed eigenstrain. Based on these functions, an explicit solution is derived for two magnetic particles embedded in the infinite medium under external magnetic and mechanical loading. A general solution for numerable magnetic particles embedded in an infinite domain is then provided in integral form. Two-phase composites containing spherical magnetic particles of the same size are considered for three kinds of microstructures. With chain-structured composites, particle interactions in the same chain are considered and a transversely isotropic effective elasticity is obtained. For periodic composites, an eight-particle interaction model is developed and provides a cubic symmetric effective elasticity. In the random composite, pair-wise particle interactions are integrated from all possible positions and an isotropic effective property is reached. This method is further extended to functionally graded composites. Magneto-mechanical behavior is studied for the chain-structured composite and the random composite. Effective magnetic permeability, effective magnetostriction and field-dependent effective elasticity are investigated. It is seen that the chain-structured composite is more sensitive to the magnetic field than the random composite; a composite consisting of only 5% of chain-structured particles can provide a larger magnetostriction and a larger change of effective elasticity than an equivalent composite consisting of 30% of random dispersed particles. Moreover, the effective shear modulus of the chain-structured composite rapidly increases with the magnetic field, while that for the random composite decreases. An effective hyperelastic constitutive model is further developed for a magnetostrictive particle-filled elastomer, which is sampled by using a network of body-centered cubic lattices of particles connected by macromolecular chains. The proposed hyperelastic model is able to characterize overall nonlinear elastic stress-stretch relations of the composites under general three-dimensional loading. It is seen that the effective strain energy density is proportional to the length of stretched chains in unit volume and volume fraction of particles.

SCit: web tools for protein side chain conformation analysis.

PubMed

Gautier, R; Camproux, A-C; Tufféry, P

2004-07-01

SCit is a web server providing services for protein side chain conformation analysis and side chain positioning. Specific services use the dependence of the side chain conformations on the local backbone conformation, which is described using a structural alphabet that describes the conformation of fragments of four-residue length in a limited library of structural prototypes. Based on this concept, SCit uses sets of rotameric conformations dependent on the local backbone conformation of each protein for side chain positioning and the identification of side chains with unlikely conformations. The SCit web server is accessible at http://bioserv.rpbs.jussieu.fr/SCit.

Information-Theoretic Metrics for Visualizing Gene-Environment Interactions

PubMed Central

Chanda, Pritam ; Zhang, Aidong ; Brazeau, Daniel ; Sucheston, Lara ; Freudenheim, Jo L. ; Ambrosone, Christine ; Ramanathan, Murali 

2007-01-01

The purpose of our work was to develop heuristics for visualizing and interpreting gene-environment interactions (GEIs) and to assess the dependence of candidate visualization metrics on biological and study-design factors. Two information-theoretic metrics, the k-way interaction information (KWII) and the total correlation information (TCI), were investigated. The effectiveness of the KWII and TCI to detect GEIs in a diverse range of simulated data sets and a Crohn disease data set was assessed. The sensitivity of the KWII and TCI spectra to biological and study-design variables was determined. Head-to-head comparisons with the relevance-chain, multifactor dimensionality reduction, and the pedigree disequilibrium test (PDT) methods were obtained. The KWII and TCI spectra, which are graphical summaries of the KWII and TCI for each subset of environmental and genotype variables, were found to detect each known GEI in the simulated data sets. The patterns in the KWII and TCI spectra were informative for factors such as case-control misassignment, locus heterogeneity, allele frequencies, and linkage disequilibrium. The KWII and TCI spectra were found to have excellent sensitivity for identifying the key disease-associated genetic variations in the Crohn disease data set. In head-to-head comparisons with the relevance-chain, multifactor dimensionality reduction, and PDT methods, the results from visual interpretation of the KWII and TCI spectra performed satisfactorily. The KWII and TCI are promising metrics for visualizing GEIs. They are capable of detecting interactions among numerous single-nucleotide polymorphisms and environmental variables for a diverse range of GEI models. PMID:17924337

Comparison study of PE epitaxy on carbon nanotubes and graphene oxide and PE/graphene oxide as amphiphilic molecular structure for solvent separation

NASA Astrophysics Data System (ADS)

He, Linghao; Zheng, Xiaoli; Xu, Qun; Chen, Zhimin; Fu, Jianwei

2012-03-01

Carbon nanotubes (CNTs) and graphene nanosheets, as one-dimensional and two-dimensional carbon-based nanomaterials respectively, have different abilities to induce the polymer crystallization. In this study, hybrid materials, polyethylene (PE) decorating on CNTs and graphene oxide (GO), were prepared by a facile and efficient method using supercritical carbon dioxide (SC CO2) as anti-solvent. And the morphology and crystallization behavior of PE on CNTs and GO were investigated by transmission electron microscopy, Fourier transform infrared spectroscopy, Raman spectra, wide angle X-ray diffraction, and differential scanning calorimetry. Although both CNTs and GO could act as nucleating agents to induce PE epitaxial growth, CNTs were decorated by PE lamellar crystals forming nanohybrid "shish-kebab" (NHSK) structure, whereas GO sheets were only decorated with petal-like PE crystals. The varying morphologies of the nanohybrids depend on the PE epitaxy and the interactions between polymer chains and substrates. High surface curvature and the perfect ordered crystal structure of CNTs make PE crystals periodically grow on CNTs. While PE crystals grow and form multiple orientation-lamellae on GO due to the lattice matching and complex interactions between PE chains and GO. In addition, our experimental results show an interesting and evident stratification phenomenon for the PE/GO hybrid material, implying that GO decorated by PE have a screening function for the solvents. We anticipate that this work can widen the area of functionalization of carbon-based nanomaterials with a controlled means by an environmentally benign method, which are important for the functional design in nanodevice applications.

Collapse kinetics of vibrated granular chains

NASA Astrophysics Data System (ADS)

Jeng, Pei-Ren; Chen, Kuan Hua; Hwang, Gwo-jen; Lien, Chenhsin; To, Kiwing; Chou, Y. C.

2011-12-01

The kinetics of the collapse of the coil state into condensed states is studied with vibrated granular chain composed of N metal beads partially immersed in water. The radius of gyration of the chain, Rg is measured. For short chains (N < 140), disk-like condensed state is formed and Rg decreases with time such that the function ΔRg2 (≡ Rg2 - Rg2(∞)) = A e-t/τ, where the relaxation time τ follows a power-law dependence on the chain length N with an exponent γ = 1.9 ± 0.2. For the chains with length N ≥ 300, rod-like clusters are observed during the initial stage of collapse and Rg2 = Rg2(0) - Btβ, with β = 0.6 ± 0.1. In the coarsening stage, the exponential dependence of ΔRg2 on time still holds, however, the relaxation time τ fluctuates and has no simple dependence on N. Furthermore, the time dependence of the averaged radius of gyration of the individual clusters, Rg,cl can be described by the theory of Lifshitz and Slyozov. A peak in the structure function of long chains is observed in the initial stage of the collapse transition. The collapse transition in the bead chains is a first order phase transition. However, features of the spinodal decomposition are also observed.

Area collapse algorithm computing new curve of 2D geometric objects

NASA Astrophysics Data System (ADS)

Buczek, Michał Mateusz

2017-06-01

The processing of cartographic data demands human involvement. Up-to-date algorithms try to automate a part of this process. The goal is to obtain a digital model, or additional information about shape and topology of input geometric objects. A topological skeleton is one of the most important tools in the branch of science called shape analysis. It represents topological and geometrical characteristics of input data. Its plot depends on using algorithms such as medial axis, skeletonization, erosion, thinning, area collapse and many others. Area collapse, also known as dimension change, replaces input data with lower-dimensional geometric objects like, for example, a polygon with a polygonal chain, a line segment with a point. The goal of this paper is to introduce a new algorithm for the automatic calculation of polygonal chains representing a 2D polygon. The output is entirely contained within the area of the input polygon, and it has a linear plot without branches. The computational process is automatic and repeatable. The requirements of input data are discussed. The author analyzes results based on the method of computing ends of output polygonal chains. Additional methods to improve results are explored. The algorithm was tested on real-world cartographic data received from BDOT/GESUT databases, and on point clouds from laser scanning. An implementation for computing hatching of embankment is described.

Magnetic End States in a Strongly Interacting One-Dimensional Topological Kondo Insulator

DOE PAGES

Lobos, Alejandro M.; Dobry, Ariel O.; Galitski, Victor

2015-05-22

Topological Kondo insulators are strongly correlated materials where itinerant electrons hybridize with localized spins, giving rise to a topologically nontrivial band structure. Here, we use nonperturbative bosonization and renormalization-group techniques to study theoretically a one-dimensional topological Kondo insulator, described as a Kondo-Heisenberg model, where the Heisenberg spin-1/2 chain is coupled to a Hubbard chain through a Kondo exchange interaction in the p-wave channel (i.e., a strongly correlated version of the prototypical Tamm-Schockley model).We derive and solve renormalization-group equations at two-loop order in the Kondo parameter, and find that, at half filling, the charge degrees of freedom in the Hubbard chainmore » acquire a Mott gap, even in the case of a noninteracting conduction band (Hubbard parameter U = 0). Furthermore, at low enough temperatures, the system maps onto a spin-1/2 ladder with local ferromagnetic interactions along the rungs, effectively locking the spin degrees of freedom into a spin-1 chain with frozen charge degrees of freedom. This structure behaves as a spin-1 Haldane chain, a prototypical interacting topological spin model, and features two magnetic spin-1/2 end states for chains with open boundary conditions. In conclusion, our analysis allows us to derive an insightful connection between topological Kondo insulators in one spatial dimension and the well-known physics of the Haldane chain, showing that the ground state of the former is qualitatively different from the predictions of the naive mean-field theory.« less

Using spiral chain models for study of nanoscroll structures

NASA Astrophysics Data System (ADS)

Savin, Alexander V.; Sakovich, Ruslan A.; Mazo, Mikhail A.

2018-04-01

Molecular nanoribbons with different chemical structures can form scrolled packings possessing outstanding properties and application perspectives due to their morphology. Here, we propose a simplified two-dimensional model of the molecular chain that allows us to describe the molecular nanoribbon's scrolled packings of various structures as a spiral packaging chain. The model allows us to obtain the possible stationary states of single-layer nanoribbon scrolls of graphene, graphane, fluorographene, fluorographane (graphene hydrogenated on one side and fluorinated on the other side), graphone C4H (graphene partially hydrogenated on one side), and fluorographone C4F . The obtained states and the states of the scrolls found through all-atomic models coincide with good accuracy. We show the stability of scrolled packings and calculate the dependence of energy, the number of coils, and the inner and outer radius of the scrolled packing on the nanoribbon length. It is shown that a scrolled packing is the most energetically favorable conformation for nanoribbons of graphene, graphane, fluorographene, and fluorographane at large lengths. A double-scrolled packing when the nanoribbon is symmetrically rolled into a scroll from opposite ends is more advantageous for longer length nanoribbons of graphone and fluorographone. We show the possibility of the existence of scrolled packings for nanoribbons of fluorographene and the existence of two different types of scrolls for nanoribbons of fluorographane, which correspond to the left and right Archimedean spirals of the chain model. The simplicity of the proposed model allows us to consider the dynamics of molecular nanoribbon scrolls of sufficiently large lengths and at sufficiently large time intervals.

Modeling side-chains using molecular dynamics improve recognition of binding region in CAPRI targets.

PubMed

Camacho, Carlos J

2005-08-01

The CAPRI-II experiment added an extra level of complexity to the problem of predicting protein-protein interactions by including 5 targets for which participants had to build or complete the 3-dimensional (3D) structure of either the receptor or ligand based on the structure of a close homolog. In this article, we describe how modeling key side-chains using molecular dynamics (MD) in explicit solvent improved the recognition of the binding region of a free energy- based computational docking method. In particular, we show that MD is able to predict with relatively high accuracy the rotamer conformation of the anchor side-chains important for molecular recognition as suggested by Rajamani et al. (Proc Natl Acad Sci USA 2004;101:11287-11292). As expected, the conformations are some of the most common rotamers for the given residue, while latch side-chains that undergo induced fit upon binding are forced into less common conformations. Using these models as starting conformations in conjunction with the rigid-body docking server ClusPro and the flexible docking algorithm SmoothDock, we produced valuable predictions for 6 of the 9 targets in CAPRI-II, missing only the 3 targets that underwent significant structural rearrangements upon binding. We also show that our free energy- based scoring function, consisting of the sum of van der Waals, Coulombic electrostatic with a distance-dependent dielectric, and desolvation free energy successfully discriminates the nativelike conformation of our submitted predictions. The latter emphasizes the critical role that thermodynamics plays on our methodology, and validates the generality of the algorithm to predict protein interactions.

Three-dimensional Speckle Tracking Echocardiography in Light Chain Cardiac Amyloidosis: Examination of Left and Right Ventricular Myocardial Mechanics Parameters.

PubMed

Urbano-Moral, Jose Angel; Gangadharamurthy, Dakshin; Comenzo, Raymond L; Pandian, Natesa G; Patel, Ayan R

2015-08-01

The study of myocardial mechanics has a potential role in the detection of cardiac involvement in patients with amyloidosis. This study aimed to characterize 3-dimensional-speckle tracking echocardiography-derived left and right ventricular myocardial mechanics in light chain amyloidosis and examine their relationship with brain natriuretic peptide. In patients with light chain amyloidosis, left ventricular longitudinal and circumferential strain (n=40), and right ventricular longitudinal strain and radial displacement (n=26) were obtained by 3-dimensional-speckle tracking echocardiography. Brain natriuretic peptide levels were determined. All myocardial mechanics measurements showed differences when compared by brain natriuretic peptide level tertiles. Left and right ventricular longitudinal strain were highly correlated (r=0.95, P<.001). Left ventricular longitudinal and circumferential strain were reduced in patients with cardiac involvement (-9±4 vs -16±2; P<.001, and -24±6 vs -29±4; P=.01, respectively), with the most prominent impairment at the basal segments. Right ventricular longitudinal strain and radial displacement were diminished in patients with cardiac involvement (-9±3 vs -17±3; P<.001, and 2.7±0.8 vs 3.8±0.3; P=.002). On multivariate analysis, left ventricular longitudinal strain was associated with the presence of cardiac involvement (odds ratio = 1.6; 95% confidence interval, 1.04 to 2.37; P=.03) independent of the presence of brain natriuretic peptide and troponin I criteria for cardiac amyloidosis. Three-dimensional-speckle tracking echocardiography-derived left and right ventricular myocardial mechanics are increasingly altered as brain natriuretic peptide increases in light chain amyloidosis. There appears to be a strong association between left ventricular longitudinal strain and cardiac involvement, beyond biomarkers such as brain natriuretic peptide and troponin I. Copyright © 2015 Sociedad Española de Cardiología. Published by Elsevier España, S.L.U. All rights reserved.

Antibody side chain conformations are position-dependent.

PubMed

Leem, Jinwoo; Georges, Guy; Shi, Jiye; Deane, Charlotte M

2018-04-01

Side chain prediction is an integral component of computational antibody design and structure prediction. Current antibody modelling tools use backbone-dependent rotamer libraries with conformations taken from general proteins. Here we present our antibody-specific rotamer library, where rotamers are binned according to their immunogenetics (IMGT) position, rather than their local backbone geometry. We find that for some amino acid types at certain positions, only a restricted number of side chain conformations are ever observed. Using this information, we are able to reduce the breadth of the rotamer sampling space. Based on our rotamer library, we built a side chain predictor, position-dependent antibody rotamer swapper (PEARS). On a blind test set of 95 antibody model structures, PEARS had the highest average χ 1 and χ1+2 accuracy (78.7% and 64.8%) compared to three leading backbone-dependent side chain predictors. Our use of IMGT position, rather than backbone ϕ/ψ, meant that PEARS was more robust to errors in the backbone of the model structure. PEARS also achieved the lowest number of side chain-side chain clashes. PEARS is freely available as a web application at http://opig.stats.ox.ac.uk/webapps/pears. © 2018 Wiley Periodicals, Inc.

Graphene nanoribbons production from flat carbon nanotubes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Melo, W. S.; Guerini, S.; Diniz, E. M., E-mail: eduardo.diniz@ufma.br

2015-11-14

Graphene nanoribbons are of great interest for pure and applied sciences due to their unique properties which depend on the nanoribbon edges, as, for example, energy gap and antiferromagnetic coupling. Nevertheless, the synthesis of nanoribbons with well-defined edges remains a challenge. To collaborate with this subject, here we propose a new route for the production of graphene nanoribbons from flat carbon nanotubes filled with a one-dimensional chain of Fe atoms by first principles calculations based on density functional theory. Our results show that Fe-filled flat carbon nanotubes are energetically more stable than non flattened geometries. Also we find that bymore » hydrogenation or oxygenation of the most curved region of the Fe-filled flat armchair carbon nanotube, it occurred a spontaneous production of zigzag graphene nanoribbons which have metallic or semiconducting behavior depending on the edge and size of the graphene nanoribbon. Such findings can be used to create a new method of synthesis of regular-edge carbon nanoribbons.« less

Self-assembly of metal nanowires induced by alternating current electric fields

NASA Astrophysics Data System (ADS)

García-Sánchez, Pablo; Arcenegui, Juan J.; Morgan, Hywel; Ramos, Antonio

2015-01-01

We describe the reversible assembly of an aqueous suspension of metal nanowires into two different 2-dimensional stable configurations. The assembly is induced by an AC electric field of magnitude around 10 kV/m. It is known that single metal nanowires orientate parallel to the electric field for all values of applied frequency, according to two different mechanisms depending on the frequency. These different mechanisms also govern the mutual interaction between nanowires, which leads to directed-assembly into distinctive structures, the shape of which depends on the frequency of the applied field. We show that for frequencies higher than the typical frequency for charging the electrical double layer at the metal-electrolyte interface, dipole-dipole interaction leads to the formation of chains of nanowires. For lower frequencies, the nanowires form wavy bands perpendicular to the electric field direction. This behavior appears to be driven by the electroosmotic flow induced on the metal surface of the nanowires. Remarkably, no similar structures have been reported in previous studies of nanowires.

Applications of automatic differentiation in computational fluid dynamics

NASA Technical Reports Server (NTRS)

Green, Lawrence L.; Carle, A.; Bischof, C.; Haigler, Kara J.; Newman, Perry A.

1994-01-01

Automatic differentiation (AD) is a powerful computational method that provides for computing exact sensitivity derivatives (SD) from existing computer programs for multidisciplinary design optimization (MDO) or in sensitivity analysis. A pre-compiler AD tool for FORTRAN programs called ADIFOR has been developed. The ADIFOR tool has been easily and quickly applied by NASA Langley researchers to assess the feasibility and computational impact of AD in MDO with several different FORTRAN programs. These include a state-of-the-art three dimensional multigrid Navier-Stokes flow solver for wings or aircraft configurations in transonic turbulent flow. With ADIFOR the user specifies sets of independent and dependent variables with an existing computer code. ADIFOR then traces the dependency path throughout the code, applies the chain rule to formulate derivative expressions, and generates new code to compute the required SD matrix. The resulting codes have been verified to compute exact non-geometric and geometric SD for a variety of cases. in less time than is required to compute the SD matrix using centered divided differences.

Numerical methods for multi-scale modeling of non-Newtonian flows

NASA Astrophysics Data System (ADS)

Symeonidis, Vasileios

This work presents numerical methods for the simulation of Non-Newtonian fluids in the continuum as well as the mesoscopic level. The former is achieved with Direct Numerical Simulation (DNS) spectral h/p methods, while the latter employs the Dissipative Particle Dynamics (DPD) technique. Physical results are also presented as a motivation for a clear understanding of the underlying numerical approaches. The macroscopic simulations employ two non-Newtonian models, namely the Reiner-Ravlin (RR) and the viscoelastic FENE-P model. (1) A spectral viscosity method defined by two parameters ε, M is used to stabilize the FENE-P conformation tensor c. Convergence studies are presented for different combinations of these parameters. Two boundary conditions for the tensor c are also investigated. (2) Agreement is achieved with other works for Stokes flow of a two-dimensional cylinder in a channel. Comparison of the axial normal stress and drag coefficient on the cylinder is presented. Further, similar results from unsteady two- and three-dimensional turbulent flows past a flat plate in a channel are shown. (3) The RR problem is formulated for nearly incompressible flows, with the introduction of a mathematically equivalent tensor formulation. A spectral viscosity method and polynomial over-integration are studied. Convergence studies, including a three-dimensional channel flow with a parallel slot, investigate numerical problems arising from elemental boundaries and sharp corners. (4) The round hole pressure problem is presented for Newtonian and RR fluids in geometries with different hole sizes. Comparison with experimental data is made for the Newtonian case. The flaw in the experimental assumptions of undisturbed pressure opposite the hole is revealed, while good agreement with the data is shown. The Higashitani-Pritchard kinematical theory for RR, fluids is recovered for round holes and an approximate formula for the RR Stokes hole pressure is presented. The mesoscopic simulations assume bead-spring representations of polymer chains and investigate different integrating schemes of the DPD equations and different intra-polymer force combinations. (1) A novel family of time-staggered integrators is presented, taking advantage of the time-scale disparity between polymer-solvent and solvent-solvent interactions. Convergence tests for relaxation parameters for the velocity-Verlet and Lowe's schemes are presented. (2) Wormlike chains simulating lambda- DNA molecules subject to constant shear are studied, and direct comparison with Brownian Dynamics and experimental results is made. The effect of the number of beads per chain is examined through the extension autocorrelation function. (3) The Schmidt number (Sc) for each numerical scheme is investigated and the dependence on the scheme's parameters is shown. Re-visiting the wormlike chain problem under shear, we recover a better agreement with the experimental data through proper adjustment of Sc.

Polymorphism in 'L' shaped lipids: structure of N-, O-diacylethanolamines with mixed acyl chains.

PubMed

Tarafdar, Pradip K; Swamy, Musti J

2009-11-01

Although solid state polymorphism in lipids has been established by spectroscopic and calorimetric studies long ago, only in a few cases crystal structures of different polymorphs of the same compound have been reported, possibly due to difficulties in obtaining high quality single crystals of individual polymorphs. Recent studies show that N-, O-diacylethanolamines (DAEs) can be derived by the O-acylation of the stress-related lipids, the N-acylethanolamines under physiological conditions. In this study, two DAEs with mixed acyl chains, namely N-palmitoyl, O-octanoylethanolamine and N-palmitoyl, O-decanoylethanolamine have been synthesized and their three-dimensional structures were determined. Both the compounds were found to adopt 'L' shaped structures and exist in two polymorphic forms, alpha and beta. In the alpha form a mixed-type chain packing has been observed whereas in the beta form the chain packing is symmetric. Similar polymorphic forms are likely to exist in other 'L' shaped lipids such as 1,3-diacylglycerols and ceramides, where polymorphism has been detected earlier, but three-dimensional structures - which can give precise information about the packing at atomic resolution - have not been reported.

Irreversible Local Markov Chains with Rapid Convergence towards Equilibrium.

PubMed

Kapfer, Sebastian C; Krauth, Werner

2017-12-15

We study the continuous one-dimensional hard-sphere model and present irreversible local Markov chains that mix on faster time scales than the reversible heat bath or Metropolis algorithms. The mixing time scales appear to fall into two distinct universality classes, both faster than for reversible local Markov chains. The event-chain algorithm, the infinitesimal limit of one of these Markov chains, belongs to the class presenting the fastest decay. For the lattice-gas limit of the hard-sphere model, reversible local Markov chains correspond to the symmetric simple exclusion process (SEP) with periodic boundary conditions. The two universality classes for irreversible Markov chains are realized by the totally asymmetric SEP (TASEP), and by a faster variant (lifted TASEP) that we propose here. We discuss how our irreversible hard-sphere Markov chains generalize to arbitrary repulsive pair interactions and carry over to higher dimensions through the concept of lifted Markov chains and the recently introduced factorized Metropolis acceptance rule.

Irreversible Local Markov Chains with Rapid Convergence towards Equilibrium

NASA Astrophysics Data System (ADS)

Kapfer, Sebastian C.; Krauth, Werner

2017-12-01

We study the continuous one-dimensional hard-sphere model and present irreversible local Markov chains that mix on faster time scales than the reversible heat bath or Metropolis algorithms. The mixing time scales appear to fall into two distinct universality classes, both faster than for reversible local Markov chains. The event-chain algorithm, the infinitesimal limit of one of these Markov chains, belongs to the class presenting the fastest decay. For the lattice-gas limit of the hard-sphere model, reversible local Markov chains correspond to the symmetric simple exclusion process (SEP) with periodic boundary conditions. The two universality classes for irreversible Markov chains are realized by the totally asymmetric SEP (TASEP), and by a faster variant (lifted TASEP) that we propose here. We discuss how our irreversible hard-sphere Markov chains generalize to arbitrary repulsive pair interactions and carry over to higher dimensions through the concept of lifted Markov chains and the recently introduced factorized Metropolis acceptance rule.

Self-interacting polymer chains terminally anchored to adsorbing surfaces of three-dimensional fractal lattices

NASA Astrophysics Data System (ADS)

Živić, I.; Elezović-Hadžić, S.; Milošević, S.

2018-01-01

We have studied the adsorption problem of self-attracting linear polymers, modeled by self-avoiding walks (SAWs), situated on three-dimensional fractal structures, exemplified by 3d Sierpinski gasket (SG) family of fractals as containers of a poor solvent. Members of SG family are enumerated by an integer b (b ≥ 2), and it is assumed that one side of each SG fractal is an impenetrable adsorbing surface. We calculate the critical exponents γ1 ,γ11, and γs, which are related to the numbers of all possible SAWs with one, both, and no ends anchored to the adsorbing boundary, respectively. By applying the exact renormalization group (RG) method (for the first three members of the SG fractal family, b = 2 , 3, and 4), we have obtained specific values of these exponents, for θ-chain and globular polymer phase. We discuss their mutual relations and relations with corresponding values pertinent to extended polymer chain phase.

Finite size effect on the magnetic excitations spectra, phonons and heat conduction of the quasi- one-dimensional spin chains system SrCuO2

NASA Astrophysics Data System (ADS)

Bounoua, Dalila; Saint-Martin, Romuald; Petit, Sylvain; Bourdarot, Frédéric; Pinsard-Gaudart, Loreynne

2018-05-01

We report inelastic neutron scattering measurements of the phonons modes, in the one-dimensional half integer spin chains cuprate SrCuO2. We study the longitudinal and the transverse modes propagating in the direction of the chains, along Q (0 0 L) and Q (2 0 L), respectively. On the other hand, we investigate the effect of substitution by impurities in the corresponding doped compounds, namely, SrCu0.99M0.01O2 with M=Mg or Zn, and La0.01Sr0.99CuO2. Our results evidence a systematic strong spinon-phonon interaction leading to an important decrease of the phonon scattered intensity as well as a decrease of the group velocity of the transverse acoustic modes upon substitution, and a shift of the transverse optical B3 u mode in the La-doped SrCuO2, in terms of energy.

Solvothermal syntheses and characterization of three new silver(I)/copper(I)-thioarsenates based on As2+/As3+ ions

NASA Astrophysics Data System (ADS)

Yao, Hua-Gang; Tang, Cheng-Fei; An, Yong-Lin; Ou, Zi-Jian; Wu, Guo-Hao; Lan, Pei; Zheng, Yi-Long

2017-02-01

Three new silver(I)/copper(I)-thioarsenates KAgAsIIS2 (1), RbCu2AsIIIS3 (2) and RbCu4AsIIIS4 (3) have been solvothermally synthesized and structurally characterized. 1 exhibits a two-dimensional anionic network built up by As-As bond connecting the left- and right-handed helical [AgS2]4- chains, and represents the first examples of thioarsenates(II). The structure of 2 consists of two kinds of helical [Cu2S3]4- chains linked by the arsenic atoms to form double layers with rubidium ions between the layers. Compound 3 is built up of infinite [Cu2S2]2- chain and layered [Cu6As2S6] linked to form a three-dimensional anionic framework, [Cu4AsS4]-, and containing channels in which the rubidium cations reside. The optical properties of 1-3 have been investigated by UV-vis spectroscopy.

Room temperature ferroelectricity in one-dimensional single chain molecular magnets [{M(Δ)M(Λ)}(ox)2(phen)2]n (M = Fe and Mn)

NASA Astrophysics Data System (ADS)

Bhatt, Pramod; Mukadam, M. D.; Meena, S. S.; Mishra, S. K.; Mittal, R.; Sastry, P. U.; Mandal, B. P.; Yusuf, S. M.

2017-03-01

The ferroelectric materials are mainly focused on pure inorganic oxides; however, the organic molecule based materials have recently attracted great attention because of their multifunctional properties. The mixing of oxalate and phenanthroline ligands with metal ions (Fe or Mn) at room temperature followed by hydrothermal treatment results in the formation of one-dimensional single chain molecular magnets which exhibit room temperature dielectric and ferroelectric behavior. The compounds are chiral in nature, and exhibit a ferroelectric behavior, attributed to the polar point group C2, in which they crystallized. The compounds are also associated with a dielectric loss and thus a relaxation process. The observed electric dipole moment, essential for a ferroelectricity, has been understood quantitatively in terms of lattice distortions at two different lattice sites within the crystal structure. The studied single chain molecular magnetic materials with room temperature ferroelectric and dielectric properties could be of great technological importance in non-volatile memory elements, and high-performance insulators.

Large bond-dimension time-evolution block decimation study of the XXZ quantum spin chains of S = 1/2 and 1

NASA Astrophysics Data System (ADS)

Choi, Hwan Bin; Lee, Ji-Woo

2017-09-01

We study quantum phase transitions of a XXZ spin model with spin S = 1/2 and 1 in one dimension. The XXZ spin chain is one of basic models in understanding various one-dimensional magnetic materials. To study this model, we construct infinite-lattice matrix product state (iMPS), which is a tensor product form for a one-dimensional many-body quantum wave function. By using timeevolution- block-decimation method (TEBD) on iMPS, we obtain the ground states of the XXZ model at zero temperature. This method is very delicate in calculating ground states so that we developed a reliable method of finding the ground state with the dimension of entanglement coefficients up to 300, which is beyond the previous works. By analyzing ground-state energies, half-chain entanglement entropies, and entanglement spectrum, we found the signatures of quantum phase transitions between ferromagnetic phase, XY phase, Haldane phase, and antiferromagnetic phase.

Role of dimensionality in Axelrod's model for the dissemination of culture

NASA Astrophysics Data System (ADS)

Klemm, Konstantin; Eguíluz, Víctor M.; Toral, Raúl; Miguel, Maxi San

2003-09-01

We analyze a model of social interaction in one- and two-dimensional lattices for a moderate number of features. We introduce an order parameter as a function of the overlap between neighboring sites. In a one-dimensional chain, we observe that the dynamics is consistent with a second-order transition, where the order parameter changes continuously and the average domain diverges at the transition point. However, in a two-dimensional lattice the order parameter is discontinuous at the transition point characteristic of a first-order transition between an ordered and a disordered state.

Absence of Fc epsilonRI alpha chain results in upregulation of Fc gammaRIII-dependent mast cell degranulation and anaphylaxis. Evidence of competition between Fc epsilonRI and Fc gammaRIII for limiting amounts of FcR beta and gamma chains.

PubMed Central

Dombrowicz, D; Flamand, V; Miyajima, I; Ravetch, J V; Galli, S J; Kinet, J P

1997-01-01

In mouse mast cells, both Fc epsilonRI and Fc gammaRIII are alpha beta gamma2 tetrameric complexes in which different alpha chains confer IgE or IgG ligand recognition while the signaling FcR beta and gamma chains are identical. We used primarily noninvasive techniques (changes in body temperature, dye extravasation) to assess systemic anaphylactic responses in nonanesthetized wild-type, Fc epsilonRI alpha chain -/- and FcR gamma chain -/- mice. We confirm that systemic anaphylaxis in mice can be mediated largely through IgG1 and Fc gammaRIII and we provide direct evidence that these responses reflect activation of Fc gammaRIII rather than Fc gammaRI. Furthermore, we show that Fc gammaRIII-dependent responses are more intense in normal than in congenic mast cell-deficient KitW/KitW-v mice, indicating that Fc gammaRIII responses have mast cell-dependent and -independent components. Finally, we demonstrate that the upregulation of cell surface expression of Fc gammaRIII seen in Fc epsilonRI alpha chain -/- mice corresponds to an increased association of Fc gammaRIII alpha chains with FcR beta and gamma chains and is associated with enhanced Fc gammaRIII-dependent mast cell degranulation and systemic anaphylactic responses. Therefore, the phenotype of the Fc epsilonRI alpha chain -/- mice suggests that expression of Fc epsilonRI and Fc gammaRIII is limited by availability of the FcR beta and gamma chains and that, in normal mice, changes in the expression of one receptor (Fc epsilonRI) may influence the expression of functional responses dependent on the other (Fc gammaRIII). PMID:9062349

Simultaneous Enhancements of Conductivity and Stability for Anion Exchange Membranes (AEMs) through Precise Structure Design

PubMed Central

Ran, Jin; Wu, Liang; Wei, Bing; Chen, Yaoyao; Xu, Tongwen

2014-01-01

Polymeric materials as anion exchange membranes (AEMs) play an essential role in the field of energy and environment. The achievement of high performance AEMs by the precise manipulation of macromolecular architecture remains a daunting challenge. Herein, we firstly report a novel rod-coil graft copolymer AEM, possessing rigid hydrophobic main chains and soft hydrophilic graft chains. The low graft density, which can alleviate the adverse influences of ioinc graft chains on the main chains, was obtained by using the living polymerization technique. Consequently, the grafted ionic groups which result in the degradation of polymer backbone was decreased to a small degree. Moreover, the relatively long graft chains induced the nanophase separation between the hydrophobic polymer chains and hydrophilic graft chains, which creates a convinient pathway for high hydroxide ion mobility. Such an accurate molecular design simultaneously improves the hydroxide ion conductivity and alkaline stability as well as dimensional stability. PMID:25255843

Simultaneous Enhancements of Conductivity and Stability for Anion Exchange Membranes (AEMs) through Precise Structure Design

NASA Astrophysics Data System (ADS)

Ran, Jin; Wu, Liang; Wei, Bing; Chen, Yaoyao; Xu, Tongwen

2014-09-01

Polymeric materials as anion exchange membranes (AEMs) play an essential role in the field of energy and environment. The achievement of high performance AEMs by the precise manipulation of macromolecular architecture remains a daunting challenge. Herein, we firstly report a novel rod-coil graft copolymer AEM, possessing rigid hydrophobic main chains and soft hydrophilic graft chains. The low graft density, which can alleviate the adverse influences of ioinc graft chains on the main chains, was obtained by using the living polymerization technique. Consequently, the grafted ionic groups which result in the degradation of polymer backbone was decreased to a small degree. Moreover, the relatively long graft chains induced the nanophase separation between the hydrophobic polymer chains and hydrophilic graft chains, which creates a convinient pathway for high hydroxide ion mobility. Such an accurate molecular design simultaneously improves the hydroxide ion conductivity and alkaline stability as well as dimensional stability.

Transport of spin qubits with donor chains under realistic experimental conditions

NASA Astrophysics Data System (ADS)

Mohiyaddin, Fahd A.; Kalra, Rachpon; Laucht, Arne; Rahman, Rajib; Klimeck, Gerhard; Morello, Andrea

2016-07-01

The ability to transport quantum information across some distance can facilitate the design and operation of a quantum processor. One-dimensional spin chains provide a compact platform to realize scalable spin transport for a solid-state quantum computer. Here, we model odd-sized donor chains in silicon under a range of experimental nonidealities, including variability of donor position within the chain. We show that the tolerance against donor placement inaccuracies is greatly improved by operating the spin chain in a mode where the electrons are confined at the Si-SiO2 interface. We then estimate the required time scales and exchange couplings, and the level of noise that can be tolerated to achieve high-fidelity transport. We also propose a protocol to calibrate and initialize the chain, thereby providing a complete guideline for realizing a functional donor chain and utilizing it for spin transport.

Transport of spin qubits with donor chains under realistic experimental conditions

DOE PAGES

Mohiyaddin, Fahd A.; Kalra, Rachpon; Laucht, Arne; ...

2016-07-25

The ability to transport quantum information across some distance can facilitate the design and operation of a quantum processor. One-dimensional spin chains provide a compact platform to realize scalable spin transport for a solid-state quantum computer. Here, we model odd-sized donor chains in silicon under a range of experimental nonidealities, including variability of donor position within the chain. We show that the tolerance against donor placement inaccuracies is greatly improved by operating the spin chain in a mode where the electrons are confined at the Si-SiO 2 interface. We then estimate the required time scales and exchange couplings, and themore » level of noise that can be tolerated to achieve high-fidelity transport. As a result, we also propose a protocol to calibrate and initialize the chain, thereby providing a complete guideline for realizing a functional donor chain and utilizing it for spin transport.« less

Self-assembly of heterogeneous supramolecular structures with uniaxial anisotropy.

PubMed

Ruiz-Osés, M; Gonzalez-Lakunza, N; Silanes, I; Gourdon, A; Arnau, A; Ortega, J E

2006-12-28

Uniaxial anisotropy in two-dimensional self-assembled supramolecular structures is achieved by the coadsorption of two different linear molecules with complementary amine and imide functionalization. The two-dimensional monolayer is defined by a one-dimensional stack of binary chains, which can be forced to line up along steps in vicinal surfaces. The competing driving forces in the self-organization process are discussed in light of the structures observed during single molecule adsorption and coadsorption on flat and vicinal surfaces and the corresponding theoretical calculations.

Solitons in a one-dimensional Wigner crystal

DOE PAGES

Pustilnik, M.; Matveev, K. A.

2015-04-16

In one-dimensional quantum systems with strong long-range repulsion particles arrange in a quasi-periodic chain, the Wigner crystal. Here, we demonstrate that besides the familiar phonons, such one-dimensional Wigner crystal supports an additional mode of elementary excitations, which can be identified with solitons in the classical limit. Furthermore, we compute the corresponding excitation spectrum and argue that the solitons have a parametrically small decay rate at low energies. Finally, we discuss implications of our results for the behavior of the dynamic structure factor.

SCit: web tools for protein side chain conformation analysis

PubMed Central

Gautier, R.; Camproux, A.-C.; Tufféry, P.

2004-01-01

SCit is a web server providing services for protein side chain conformation analysis and side chain positioning. Specific services use the dependence of the side chain conformations on the local backbone conformation, which is described using a structural alphabet that describes the conformation of fragments of four-residue length in a limited library of structural prototypes. Based on this concept, SCit uses sets of rotameric conformations dependent on the local backbone conformation of each protein for side chain positioning and the identification of side chains with unlikely conformations. The SCit web server is accessible at http://bioserv.rpbs.jussieu.fr/SCit. PMID:15215438

Self-doping processes between planes and chains in the metal-to-superconductor transition of YBa2Cu3O6.9.

PubMed

Magnuson, M; Schmitt, T; Strocov, V N; Schlappa, J; Kalabukhov, A S; Duda, L-C

2014-11-12

The interplay between the quasi 1-dimensional CuO-chains and the 2-dimensional CuO2 planes of YBa(2)Cu(3)O(6+x) (YBCO) has been in focus for a long time. Although the CuO-chains are known to be important as charge reservoirs that enable superconductivity for a range of oxygen doping levels in YBCO, the understanding of the dynamics of its temperature-driven metal-superconductor transition (MST) remains a challenge. We present a combined study using x-ray absorption spectroscopy and resonant inelastic x-ray scattering (RIXS) revealing how a reconstruction of the apical O(4)-derived interplanar orbitals during the MST of optimally doped YBCO leads to substantial hole-transfer from the chains into the planes, i.e. self-doping. Our ionic model calculations show that localized divalent charge-transfer configurations are expected to be abundant in the chains of YBCO. While these indeed appear in the RIXS spectra from YBCO in the normal, metallic, state, they are largely suppressed in the superconducting state and, instead, signatures of Cu trivalent charge-transfer configurations in the planes become enhanced. In the quest for understanding the fundamental mechanism for high-Tc-superconductivity (HTSC) in perovskite cuprate materials, the observation of such an interplanar self-doping process in YBCO opens a unique novel channel for studying the dynamics of HTSC.

Potassium deca­borate monohydrate

PubMed Central

Gao, Yi-Hong

2011-01-01

In the crystal structure of the title compound, K2[B10O14(OH)4]·H2O, the polyborate [B10O14(OH)4]2− anions are linked together through their common O atoms, forming a helical chain-like structure. Adjacent chains are further connected into a three-dimensional structure by O—H⋯O hydrogen bonds. The water mol­ecules and potassium cations are located between these chains. Further O—H⋯O hydrogen bonds occur between the anions and the water mol­ecules PMID:22058681

Energy as a witness of multipartite entanglement in chains of arbitrary spins

NASA Astrophysics Data System (ADS)

Troiani, F.; Siloi, I.

2012-09-01

We develop a general approach for deriving the energy minima of biseparable states in chains of arbitrary spins s, and we report numerical results for spin values s≤5/2 (with N≤8). The minima provide a set of threshold values for exchange energy that allow us to detect different degrees of multipartite entanglement in one-dimensional spin systems. We finally demonstrate that the Heisenberg exchange Hamiltonian of N spins has a nondegenerate N-partite entangled ground state, and it can thus witness such correlations in all finite spin chains.

Ferromagnetic Peierls insulator state in A Mg4Mn6O15(A =K ,Rb ,Cs )

NASA Astrophysics Data System (ADS)

Yamaguchi, T.; Sugimoto, K.; Ohta, Y.; Tanaka, Y.; Sato, H.

2018-04-01

Using the density-functional-theory-based electronic structure calculations, we study the electronic state of recently discovered mixed-valent manganese oxides A Mg4Mn6O15(A =K ,Rb ,Cs ) , which are fully spin-polarized ferromagnetic insulators with a cubic crystal structure. We show that the system may be described as a three-dimensional arrangement of the one-dimensional chains of a 2 p orbital of O and a 3 d orbital of Mn running along the three axes of the cubic lattice. We thereby argue that in the ground state the chains are fully spin polarized due to the double-exchange mechanism and are distorted by the Peierls mechanism to make the system insulating.

Ground state of dipolar hard spheres confined in channels

NASA Astrophysics Data System (ADS)

Deißenbeck, Florian; Löwen, Hartmut; Oǧuz, Erdal C.

2018-05-01

We investigate the ground state of a classical two-dimensional system of hard-sphere dipoles confined between two hard walls. Using lattice sum minimization techniques we reveal that at fixed wall separations, a first-order transition from a vacuum to a straight one-dimensional chain of dipoles occurs upon increasing the density. Further increase in the density yields the stability of an undulated chain as well as nontrivial buckling structures. We explore the close-packed configurations of dipoles in detail, and we find that, in general, the densest packings of dipoles possess complex magnetizations along the principal axis of the slit. Our predictions serve as a guideline for experiments with granular dipolar and magnetic colloidal suspensions confined in slitlike channel geometry.

2-(3-Chloro­phen­yl)-4,5-dihydro-1H-imidazole

PubMed Central

Kia, Reza; Fun, Hoong-Kun; Kargar, Hadi

2009-01-01

In the title compound, C9H9ClN2, a substituted imidazoline, the six- and five-membered rings are twisted from each other, making a dihedral angle of 17.07 (5)°. In the crystal structure, a short Cl⋯Cl [3.3540 (3) Å] inter­action is observed. Neighbouring mol­ecules are linked together by inter­molecular N—H⋯N hydrogen bonds into a one-dimensional infinite chain along the [101] direction and short Cl⋯Cl contacts link the chains into a three-dimensional network. There is also a significant π-stacking inter­action between the planar sections of the six- and five-membered rings. PMID:21581940

A one-dimensional nickel(II) coordination polymer containing 2,6-dipicolinate and dipyrido[3,2-a:2',3'-c]phenazine.

PubMed

Ma, Yi; Zhang, Li-Tian; Wang, Xiao-Fang; He, Yong-Ke; Han, Zheng-Bo

2007-12-01

A new coordination polymer, catena-poly[[(dipyrido[3,2-a:2',3'-c]phenazine-kappa(2)N,N')nickel(II)]-mu-2,6-dipicolinato-kappa(4)O(2),N,O(6):O(2')], [Ni(C7H3NO4)(C18H10N4)]n, exhibits a one-dimensional structure in which 2,6-dipicolinate acts as a bridging ligand interconnecting adjacent nickel(II) centers to form a chain structure. The asymmetric unit contains one Ni(II) center, one dipyrido[3,2-a:2',3'-c]phenazine ligand and one 2,6-dipicolinate ligand. Each Ni(II) center is six-coordinated and surrounded by three N atoms and three O atoms from one dipyrido[3,2-a:2',3'-c]phenazine ligand and two different 2,6-dipicolinate ligands, leading to a distorted octahedral geometry. Adjacent chains are linked by pi-pi stacking interactions and weak interactions to form a three-dimensional supramolecular network.

Reductions in finite-dimensional integrable systems and special points of classical r-matrices

NASA Astrophysics Data System (ADS)

Skrypnyk, T.

2016-12-01

For a given 𝔤 ⊗ 𝔤-valued non-skew-symmetric non-dynamical classical r-matrices r(u, v) with spectral parameters, we construct the general form of 𝔤-valued Lax matrices of finite-dimensional integrable systems satisfying linear r-matrix algebra. We show that the reduction in the corresponding finite-dimensional integrable systems is connected with "the special points" of the classical r-matrices in which they become degenerated. We also propose a systematic way of the construction of additional integrals of the Lax-integrable systems associated with the symmetries of the corresponding r-matrices. We consider examples of the Lax matrices and integrable systems that are obtained in the framework of the general scheme. Among them there are such physically important systems as generalized Gaudin systems in an external magnetic field, ultimate integrable generalization of Toda-type chains (including "modified" or "deformed" Toda chains), generalized integrable Jaynes-Cummings-Dicke models, integrable boson models generalizing Bose-Hubbard dimer models, etc.

Novel polymer-free iridescent lamellar hydrogel for two-dimensional confined growth of ultrathin gold membranes

NASA Astrophysics Data System (ADS)

Niu, Jian; Wang, Dong; Qin, Haili; Xiong, Xiong; Tan, Pengli; Li, Youyong; Liu, Rui; Lu, Xuxing; Wu, Jian; Zhang, Ting; Ni, Weihai; Jin, Jian

2014-02-01

Hydrogels are generally thought to be formed by nano- to micrometre-scale fibres or polymer chains, either physically branched or entangled with each other to trap water. Although there are also anisotropic hydrogels with apparently ordered structures, they are essentially polymer fibre/discrete polymer chains-based network without exception. Here we present a type of polymer-free anisotropic lamellar hydrogels composed of 100-nm-thick water layers sandwiched by two bilayer membranes of a self-assembled nonionic surfactant, hexadecylglyceryl maleate. The hydrogels appear iridescent as a result of Bragg’s reflection of visible light from the periodic lamellar plane. The particular lamellar hydrogel with extremely wide water spacing was used as a soft two-dimensional template to synthesize single-crystalline nanosheets in the confined two-dimensional space. As a consequence, flexible, ultrathin and large area single-crystalline gold membranes with atomically flat surface were produced in the hydrogel. The optical and electrical properties were detected on a single gold membrane.

Magnetic excitation spectra of strongly correlated quasi-one-dimensional systems: Heisenberg versus Hubbard-like behavior

NASA Astrophysics Data System (ADS)

Nocera, A.; Patel, N. D.; Fernandez-Baca, J.; Dagotto, E.; Alvarez, G.

2016-11-01

We study the effects of charge degrees of freedom on the spin excitation dynamics in quasi-one-dimensional magnetic materials. Using the density matrix renormalization group method, we calculate the dynamical spin structure factor of the Hubbard model at half electronic filling on a chain and on a ladder geometry, and compare the results with those obtained using the Heisenberg model, where charge degrees of freedom are considered frozen. For both chains and two-leg ladders, we find that the Hubbard model spectrum qualitatively resembles the Heisenberg spectrum—with low-energy peaks resembling spinonic excitations—already at intermediate on-site repulsion as small as U /t ˜2 -3 , although ratios of peak intensities at different momenta continue evolving with increasing U /t converging only slowly to the Heisenberg limit. We discuss the implications of these results for neutron scattering experiments and we propose criteria to establish the values of U /t of quasi-one-dimensional systems described by one-orbital Hubbard models from experimental information.

New hybrid lead iodides: From one-dimensional chain to two-dimensional layered perovskite structure

NASA Astrophysics Data System (ADS)

Xiong, Kecai; Liu, Wei; Teat, Simon J.; An, Litao; Wang, Hao; Emge, Thomas J.; Li, Jing

2015-10-01

Two new hybrid lead halides (H2BDA)[PbI4] (1) (H2BDA=1,4-butanediammonium dication) and (HNPEIM)[PbI3] (2) (HNPEIM=N-​phenyl-ethanimidamidine cation) have been synthesized and structurally characterized. X-ray diffraction analyses reveal that compound 1 features a two-dimensional corner-sharing perovskite layer whereas compound 2 contains one-dimensional edge-sharing double chains. The N-​phenyl-ethanimidamidine cation within compound 2 was generated in-situ under solvothermal conditions. The optical absorption spectra collected at room temperature suggest that both compounds are semiconductors having direct band gaps, with estimated values of 2.64 and 2.73 eV for 1 and 2, respectively. Results from the density functional theory (DFT) calculations are consistent with the experimental data. Density of states (DOS) analysis reveals that in both compounds 1 and 2, the energy states in the valence band maximum region are iodine 5p atomic orbitals with a small contribution from lead 6s, while in the region of conduction band minimum, the major contributions are from the inorganic (Pb 6p atomic orbitals) and organic components (C and N 2p atomic orbitals) in compound 1 and 2, respectively.

Chaotic dynamics of Heisenberg ferromagnetic spin chain with bilinear and biquadratic interactions

NASA Astrophysics Data System (ADS)

Blessy, B. S. Gnana; Latha, M. M.

2017-10-01

We investigate the chaotic dynamics of one dimensional Heisenberg ferromagnetic spin chain by constructing the Hamiltonian equations of motion. We present the trajectory and phase plots of the system with bilinear and also biquadratic interactions. The stability of the system is analysed in both cases by constructing the Jacobian matrix and by measuring the Lyapunov exponents. The results are illustrated graphically.

Quantum chaos in the Heisenberg spin chain: The effect of Dzyaloshinskii-Moriya interaction.

PubMed

Vahedi, J; Ashouri, A; Mahdavifar, S

2016-10-01

Using one-dimensional spin-1/2 systems as prototypes of quantum many-body systems, we study the emergence of quantum chaos. The main purpose of this work is to answer the following question: how the spin-orbit interaction, as a pure quantum interaction, may lead to the onset of quantum chaos? We consider the three integrable spin-1/2 systems: the Ising, the XX, and the XXZ limits and analyze whether quantum chaos develops or not after the addition of the Dzyaloshinskii-Moriya interaction. We find that depending on the strength of the anisotropy parameter, the answer is positive for the XXZ and Ising models, whereas no such evidence is observed for the XX model. We also discuss the relationship between quantum chaos and thermalization.

Solitary waves in a chain of repelling magnets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Molerón, Miguel; Leonard, Andrea; Daraio, Chiara, E-mail: daraio@ethz.ch

2014-05-14

We study experimentally, numerically, and theoretically the dynamics of a one dimensional array of repelling magnets. We demonstrate that such systems support solitary waves with a profile and propagation speed that depend on the amplitude. The system belongs to the kind of nonlinear lattices studied in [Friesecke and Matthies, Physica D 171, 211–220 (2002)] and exhibits a sech{sup 2} profile in the low energy regime and atomic scale localization in the high energy regime. Such systems may find potential applications in the design of novel devices for shock absorption, energy localization and focusing. Furthermore, due to the similarity of themore » magnetic potential with the potentials governing atomic forces, the system could be used for a better understanding of important problems in physics and chemistry.« less

Numerical study of the Kitaev-Heisenberg chain

NASA Astrophysics Data System (ADS)

Agrapidis, Cliò Efthimia; van den Brink, Jeroen; Nishimoto, Satoshi

2018-05-01

We study the one-dimensional Kitaev-Heisenberg model as a possible realization of magnetic degrees of freedom of the K-intercalated honeycomb-lattice ruthenium trichloride α-RuCl3, denoted as K0.5RuClm. First, we discuss the possible charge ordering pattern in K0.5RuClm, where half of the j =1/2 spins are replaced by nonmagnetic ions in the honeycomb layer. Next, we investigate the low-energy excitations of the 1D Kitaev-Heisenberg model by calculating the dynamical spin structure factor using the Lanczos exact-diagonalization method. In the vicinity of Kitaev limit, there exist two well-separated dispersions. The bandwidth of each dispersion depends on the Heisenberg and Kitaev terms. This result may be relevant to the low-lying magnetic excitations of K0.5RuClm.

Solitons riding on solitons and the quantum Newton's cradle.

PubMed

Ma, Manjun; Navarro, R; Carretero-González, R

2016-02-01

The reduced dynamics for dark and bright soliton chains in the one-dimensional nonlinear Schrödinger equation is used to study the behavior of collective compression waves corresponding to Toda lattice solitons. We coin the term hypersoliton to describe such solitary waves riding on a chain of solitons. It is observed that in the case of dark soliton chains, the formulated reduction dynamics provides an accurate an robust evolution of traveling hypersolitons. As an application to Bose-Einstein condensates trapped in a standard harmonic potential, we study the case of a finite dark soliton chain confined at the center of the trap. When the central chain is hit by a dark soliton, the energy is transferred through the chain as a hypersoliton that, in turn, ejects a dark soliton on the other end of the chain that, as it returns from its excursion up the trap, hits the central chain repeating the process. This periodic evolution is an analog of the classical Newton's cradle.

Beating of grafted chains induced by active Brownian particles

NASA Astrophysics Data System (ADS)

Yang, Qiu-song; Fan, Qing-wei; Shen, Zhuang-lin; Xia, Yi-qi; Tian, Wen-de; Chen, Kang

2018-06-01

We study the interplay between active Brownian particles (ABPs) and a "hairy" surface in two-dimensional geometry. We find that the increase of propelling force leads to and enhances inhomogeneous accumulation of ABPs inside the brush region. Oscillation of chain bundles (beating like cilia) is found in company with the formation and disassembly of a dynamic cluster of ABPs at large propelling forces. Meanwhile chains are stretched and pushed down due to the effective shear force by ABPs. The decrease of the average brush thickness with propelling force reflects the growth of the beating amplitude of chain bundles. Furthermore, the beating phenomenon is investigated in a simple single-chain system. We find that the chain swings regularly with a major oscillatory period, which increases with chain length and decreases with the increase of propelling force. We build a theory to describe the phenomenon and the predictions on the relationship between the period and amplitude for various chain lengths, and propelling forces agree very well with simulation data.

Development of SAAP3D force field and the application to replica-exchange Monte Carlo simulation for chignolin and C-peptide.

PubMed

Iwaoka, Michio; Suzuki, Toshiki; Shoji, Yuya; Dedachi, Kenichi; Shimosato, Taku; Minezaki, Toshiya; Hojo, Hironobu; Onuki, Hiroyuki; Hirota, Hiroshi

2017-12-01

Single amino acid potential (SAAP) would be a prominent factor to determine peptide conformations. To prove this hypothesis, we previously developed SAAP force field for molecular simulation of polypeptides. In this study, the force field was renovated to SAAP3D force field by applying more accurate three-dimensional main-chain parameters, instead of the original two-dimensional ones, for the amino acids having a long side-chain. To demonstrate effectiveness of the SAAP3D force field, replica-exchange Monte Carlo (REMC) simulation was performed for two benchmark short peptides, chignolin (H-GYDPETGTWG-OH) and C-peptide (CHO-AETAAAKFLRAHA-NH 2 ). For chignolin, REMC/SAAP3D simulation correctly produced native β-turn structures, whose minimal all-atom root-mean-square deviation value measured from the native NMR structure (except for H) was 1.2 Å, at 300 K in implicit water, along with misfolded β-hairpin structures with unpacked aromatic side chains of Tyr2 and Trp9. Similar results were obtained for chignolin analog [G1Y,G10Y], which folded more tightly to the native β-turn structure than chignolin did. For C-peptide, on the other hand, the α-helix content was larger than the β content on average, suggesting a significant helix-forming propensity. When the imidazole side chain of His12 was protonated (i.e., [His12Hip]), the α content became larger. These observations as well as the representative structures obtained by clustering analysis were in reasonable agreement not only with the structures of C-peptide that were determined in this study by NMR in 30% CD 3 CD in H 2 O at 298 K but also with the experimental and theoretical behaviors having been reported for protonated C-peptide. Thus, accuracy of the SAAP force field was improved by applying three-dimensional main-chain parameters, supporting prominent importance of SAAP for peptide conformations.

Development of SAAP3D force field and the application to replica-exchange Monte Carlo simulation for chignolin and C-peptide

NASA Astrophysics Data System (ADS)

Iwaoka, Michio; Suzuki, Toshiki; Shoji, Yuya; Dedachi, Kenichi; Shimosato, Taku; Minezaki, Toshiya; Hojo, Hironobu; Onuki, Hiroyuki; Hirota, Hiroshi

2017-12-01

Single amino acid potential (SAAP) would be a prominent factor to determine peptide conformations. To prove this hypothesis, we previously developed SAAP force field for molecular simulation of polypeptides. In this study, the force field was renovated to SAAP3D force field by applying more accurate three-dimensional main-chain parameters, instead of the original two-dimensional ones, for the amino acids having a long side-chain. To demonstrate effectiveness of the SAAP3D force field, replica-exchange Monte Carlo (REMC) simulation was performed for two benchmark short peptides, chignolin (H-GYDPETGTWG-OH) and C-peptide (CHO-AETAAAKFLRAHA-NH2). For chignolin, REMC/SAAP3D simulation correctly produced native β-turn structures, whose minimal all-atom root-mean-square deviation value measured from the native NMR structure (except for H) was 1.2 Å, at 300 K in implicit water, along with misfolded β-hairpin structures with unpacked aromatic side chains of Tyr2 and Trp9. Similar results were obtained for chignolin analog [G1Y,G10Y], which folded more tightly to the native β-turn structure than chignolin did. For C-peptide, on the other hand, the α-helix content was larger than the β content on average, suggesting a significant helix-forming propensity. When the imidazole side chain of His12 was protonated (i.e., [His12Hip]), the α content became larger. These observations as well as the representative structures obtained by clustering analysis were in reasonable agreement not only with the structures of C-peptide that were determined in this study by NMR in 30% CD3CD in H2O at 298 K but also with the experimental and theoretical behaviors having been reported for protonated C-peptide. Thus, accuracy of the SAAP force field was improved by applying three-dimensional main-chain parameters, supporting prominent importance of SAAP for peptide conformations.

Novel alkaline earth copper germanates with ferro and antiferromagnetic S=1/2 chains

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brandao, Paula; Reis, Mario S; Gai, Zheng

Two new alkaline earth copper(II) germanates were hydrothermally synthesized: CaCuGeO4 center dot H2O (1) and BaCu2Ge3O9 center dot H2O (2), and their structures determined by single crystal X-ray diffraction. Compound (1) crystallizes in space group P2(1)/c with a=5.1320(2) angstrom, b=16.1637(5) angstrom, c=5.4818(2) angstrom, beta=102.609(2)degrees, V=443.76(3) angstrom(3) and Z=4. This copper germanate contains layers of composition [CuGeO4](infinity)(2-) comprising CuO4 square planes and GeO4 tetrahedra with calcium and water molecules in the inter-layer space. Compound (2) crystallizes in the Cmcm space group with a=5.5593(3) angstrom, b=10.8606(9) angstrom, c=13.5409(8) angstrom, V=817.56(9) angstrom(3) and Z=4. This structure contains GeO6 and CuO6 octahedra as wellmore » as GeO4 tetrahedra, forming a three-dimensional network of interconnecting six-membered ring channels. The magnetic susceptibility for both samples can be interpreted as S=1/2 chains, in agreement with the copper topology observed in the crystal structure. The susceptibility of (1) exhibits a Bonner-Fisher type behavior, resulting from antiferromagnetic intra-chain interactions without three-dimensional ordering down to 5 K-the lowest measured temperature. This observation, together with the absence of super-exchange paths between the copper chains, make this system particularly promising for the study of low dimensional magnetism. The magnetic properties of (2) show a very weak ferromagnetic near-neighbor interaction along the chain. In this compound a peak the chi T plot seems to indicate the onset of interchain antiferromagentic correlations. However, no ordering temperature is detected in the susceptibility data.« less

Laterally structured ripple and square phases with one and two dimensional thickness modulations in a model bilayer system.

PubMed

Debnath, Ananya; Thakkar, Foram M; Maiti, Prabal K; Kumaran, V; Ayappa, K G

2014-10-14

Molecular dynamics simulations of bilayers in a surfactant/co-surfactant/water system with explicit solvent molecules show formation of topologically distinct gel phases depending upon the bilayer composition. At low temperatures, the bilayers transform from the tilted gel phase, Lβ', to the one dimensional (1D) rippled, Pβ' phase as the surfactant concentration is increased. More interestingly, we observe a two dimensional (2D) square phase at higher surfactant concentration which, upon heating, transforms to the gel Lβ' phase. The thickness modulations in the 1D rippled and square phases are asymmetric in two surfactant leaflets and the bilayer thickness varies by a factor of ∼2 between maximum and minimum. The 1D ripple consists of a thinner interdigitated region of smaller extent alternating with a thicker non-interdigitated region. The 2D ripple phase is made up of two superimposed square lattices of maximum and minimum thicknesses with molecules of high tilt forming a square lattice translated from the lattice formed with the thickness minima. Using Voronoi diagrams we analyze the intricate interplay between the area-per-head-group, height modulations and chain tilt for the different ripple symmetries. Our simulations indicate that composition plays an important role in controlling the formation of low temperature gel phase symmetries and rippling accommodates the increased area-per-head-group of the surfactant molecules.

The mesangial matrix in the normal and sclerotic glomerulus.

PubMed

Rosenblum, N D

1994-02-01

Mesangial sclerosis is a final common pathway to glomerular destruction in a variety of glomerular diseases. The expression of several classes of extracellular matrix (ECM) molecules has been defined in the normal and diseased mesangial matrix (MM). However, the manner in which these ECM components determine the three dimensional structure and function of the MM remains to be defined. Structural studies of the MM suggest that its constituent molecules are regionally organized into subcompartments with different three dimensional structures. The diversity of matrix molecules expressed within the MM as well as the organization of these components in nonrenal ECM's, such as the cornea, provides further support for this organizational model. The study of the cornea has also revealed that novel short chain collagenous proteins partially determine the three dimensional structure of the matrix. Recently, a novel collagen, type VIII collagen, has been described in mesangial cells and in the intact glomerulus. It is hypothesized that type VIII collagen is expressed both as a polymer and as a monomer within the glomerulus, and depending on its conformation, may serve unique functions. In the chronically diseased MM, normal MM components are overexpressed and fibrillar collagens are expressed de novo in a delayed fashion. Enhanced proteoglycan expression, observed early in disease, may determine increased volume of the mesangium. This, in turn, may stimulate the production of fibrillar collagens by mesangial cells resulting in a fibrillar noncompliant mesangial matrix.

Tips for longwall conveyor chain

DOE Office of Scientific and Technical Information (OSTI.GOV)

Courtney, J.C.; Fortune, J.

1977-03-01

Mining chain must be capable of sustaining imposed loads of 80 or 90 percent of its minimum breaking strength, and still return to its original dimensions. This means that the chain should behave like an extremely sophisticated spring up to very high load levels, and return to its unloaded state without any plastic stretch or permanent dimensional deformation having taken place. This feature is absolutely essential, not only to enable repeat loadings to be made, but to ensure that constant, precise engagement of the drive and idler sprockets takes place. The mining chain production process, therefore, is carefully designed somore » that the last stage of manufacture introduces these necessary features.« less

The spin-partitioned total position-spread tensor: An application to Heisenberg spin chains

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fertitta, Edoardo; Paulus, Beate; El Khatib, Muammar

2015-12-28

The spin partition of the Total Position-Spread (TPS) tensor has been performed for one-dimensional Heisenberg chains with open boundary conditions. Both the cases of a ferromagnetic (high-spin) and an anti-ferromagnetic (low-spin) ground-state have been considered. In the case of a low-spin ground-state, the use of alternating magnetic couplings allowed to investigate the effect of spin-pairing. The behavior of the spin-partitioned TPS (SP-TPS) tensor as a function of the number of sites turned to be closely related to the presence of an energy gap between the ground-state and the first excited-state at the thermodynamic limit. Indeed, a gapped energy spectrum ismore » associated to a linear growth of the SP-TPS tensor with the number of sites. On the other hand, in gapless situations, the spread presents a faster-than-linear growth, resulting in the divergence of its per-site value. Finally, for the case of a high-spin wave function, an analytical expression of the dependence of the SP-TPS on the number of sites n and the total spin-projection S{sub z} has been derived.« less

Quantum Criticality of an Ising-like Spin-1 /2 Antiferromagnetic Chain in a Transverse Magnetic Field

NASA Astrophysics Data System (ADS)

Wang, Zhe; Lorenz, T.; Gorbunov, D. I.; Cong, P. T.; Kohama, Y.; Niesen, S.; Breunig, O.; Engelmayer, J.; Herman, A.; Wu, Jianda; Kindo, K.; Wosnitza, J.; Zherlitsyn, S.; Loidl, A.

2018-05-01

We report on magnetization, sound-velocity, and magnetocaloric-effect measurements of the Ising-like spin-1 /2 antiferromagnetic chain system BaCo2V2O8 as a function of temperature down to 1.3 K and an applied transverse magnetic field up to 60 T. While across the Néel temperature of TN˜5 K anomalies in magnetization and sound velocity confirm the antiferromagnetic ordering transition, at the lowest temperature the field-dependent measurements reveal a sharp softening of sound velocity v (B ) and a clear minimum of temperature T (B ) at B⊥c,3 D=21.4 T , indicating the suppression of the antiferromagnetic order. At higher fields, the T (B ) curve shows a broad minimum at B⊥c=40 T , accompanied by a broad minimum in the sound velocity and a saturationlike magnetization. These features signal a quantum phase transition, which is further characterized by the divergent behavior of the Grüneisen parameter ΓB∝(B -B⊥c)-1. By contrast, around the critical field, the Grüneisen parameter converges as temperature decreases, pointing to a quantum critical point of the one-dimensional transverse-field Ising model.

Enhanced energy transport owing to nonlinear interface interaction

PubMed Central

Su, Ruixia; Yuan, Zongqiang; Wang, Jun; Zheng, Zhigang

2016-01-01

It is generally expected that the interface coupling leads to the suppression of thermal transport through coupled nanostructures due to the additional interface phonon-phonon scattering. However, recent experiments demonstrated that the interface van der Waals interactions can significantly enhance the thermal transfer of bonding boron nanoribbons compared to a single freestanding nanoribbon. To obtain a more in-depth understanding on the important role of the nonlinear interface coupling in the heat transports, in the present paper, we explore the effect of nonlinearity in the interface interaction on the phonon transport by studying the coupled one-dimensional (1D) Frenkel-Kontorova lattices. It is found that the thermal conductivity increases with increasing interface nonlinear intensity for weak inter-chain nonlinearity. By developing the effective phonon theory of coupled systems, we calculate the dependence of heat conductivity on interfacial nonlinearity in weak inter-chain couplings regime which is qualitatively in good agreement with the result obtained from molecular dynamics simulations. Moreover, we demonstrate that, with increasing interface nonlinear intensity, the system dimensionless nonlinearity strength is reduced, which in turn gives rise to the enhancement of thermal conductivity. Our results pave the way for manipulating the energy transport through coupled nanostructures for future emerging applications. PMID:26787363

Different water clusters dependent on long-chain dicarboxylates in two Ag(I) coordination polymers: Synthesis, structure and thermal stability

NASA Astrophysics Data System (ADS)

Sun, Di; Liu, Fu-Jing; Hao, Hong-Jun; Huang, Rong-Bin; Zheng, Lan-Sun

2011-10-01

Two mixed-ligand Ag(I) coordination polymers (CPs), [Ag 2(bipy) 2(sub)·5H 2O] n ( 1), [Ag 2(bipy) 2(aze)·3H 2O] n ( 2), (bipy = 4,4'-bipyridine, H 2sub = suberic acid, H 2aze = azelaic acid) have been synthesized and structurally characterized by elemental analysis, infrared (IR) spectroscopy, powder X-ray diffraction (PXRD), thermogravimetric (TG) analysis, and single crystal X-ray diffraction. Both 1 and 2 are two-dimensional (2D) sheets based on infinite [Ag(bipy)] n double chain incorporating Ag⋯Ag interactions. Interestingly, two different water clusters are encapsulated in the voids between the sheets of 1 and 2. For 1, one water decamer (H 2O) 10 based on a cyclic water tetramer was hydrogen-bonded with the host 2D sheet. While, one water hexamer (H 2O) 6 also based on a cyclic water tetramer was observed in 2. Comparing the experimental results, it is comprehensible that the dicarboxylates play a crucial role in the formation of the different water clusters. Moreover, the thermal stabilities of them were also discussed.

Tidal Disruption of Strengthless Rubble Piles: A Dimensional Analysis

NASA Technical Reports Server (NTRS)

Hahn, Joseph M.; Rettig, Terrence W.

1998-01-01

A relatively simple prescription for estimating the number of debris clumps (n) that form after a catastrophic tidal disruption event is presented. Following the breakup event, it is assumed that the individual debris particles follow keplerian orbits about the planet until the debris' gravitational contraction timescale (t(sub c)) becomes shorter than its orbital spreading timescale (t(sub s)). When the two timescales become comparable, self-gravity breaks up the debris train into n = L/D clumps, which is the debris length/diameter ratio at that instant. The clumps subsequently orbit the planet independent of each other. The predicted number of clumps n is in good agreement with more sophisticated N-body treatments of tidal breakup for parabolic encounters, and the dependence of n upon the progenitor's density as well as its orbit is also mapped out for hyperbolic encounters. These findings may be used to further constrain both the orbits and densities of the tidally disrupted bodies that struck Callisto and Ganymede. A cursory analysis shows that the Gomul and Gipul crater chains on Callisto, which have the greatest number of craters among the known chains, were formed by projectiles having comet-like densities estimated at rho(sub o) < 1 gm/cc.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mohiyaddin, Fahd A.; Kalra, Rachpon; Laucht, Arne

The ability to transport quantum information across some distance can facilitate the design and operation of a quantum processor. One-dimensional spin chains provide a compact platform to realize scalable spin transport for a solid-state quantum computer. Here, we model odd-sized donor chains in silicon under a range of experimental nonidealities, including variability of donor position within the chain. We show that the tolerance against donor placement inaccuracies is greatly improved by operating the spin chain in a mode where the electrons are confined at the Si-SiO 2 interface. We then estimate the required time scales and exchange couplings, and themore » level of noise that can be tolerated to achieve high-fidelity transport. As a result, we also propose a protocol to calibrate and initialize the chain, thereby providing a complete guideline for realizing a functional donor chain and utilizing it for spin transport.« less

Quantum spin transistor with a Heisenberg spin chain

PubMed Central

Marchukov, O. V.; Volosniev, A. G.; Valiente, M.; Petrosyan, D.; Zinner, N. T.

2016-01-01

Spin chains are paradigmatic systems for the studies of quantum phases and phase transitions, and for quantum information applications, including quantum computation and short-distance quantum communication. Here we propose and analyse a scheme for conditional state transfer in a Heisenberg XXZ spin chain which realizes a quantum spin transistor. In our scheme, the absence or presence of a control spin excitation in the central gate part of the spin chain results in either perfect transfer of an arbitrary state of a target spin between the weakly coupled input and output ports, or its complete blockade at the input port. We also discuss a possible proof-of-concept realization of the corresponding spin chain with a one-dimensional ensemble of cold atoms with strong contact interactions. Our scheme is generally applicable to various implementations of tunable spin chains, and it paves the way for the realization of integrated quantum logic elements. PMID:27721438

Quantum spin transistor with a Heisenberg spin chain.

PubMed

Marchukov, O V; Volosniev, A G; Valiente, M; Petrosyan, D; Zinner, N T

2016-10-10

Spin chains are paradigmatic systems for the studies of quantum phases and phase transitions, and for quantum information applications, including quantum computation and short-distance quantum communication. Here we propose and analyse a scheme for conditional state transfer in a Heisenberg XXZ spin chain which realizes a quantum spin transistor. In our scheme, the absence or presence of a control spin excitation in the central gate part of the spin chain results in either perfect transfer of an arbitrary state of a target spin between the weakly coupled input and output ports, or its complete blockade at the input port. We also discuss a possible proof-of-concept realization of the corresponding spin chain with a one-dimensional ensemble of cold atoms with strong contact interactions. Our scheme is generally applicable to various implementations of tunable spin chains, and it paves the way for the realization of integrated quantum logic elements.

Theory and simulation of the dynamics, deformation, and breakup of a chain of superparamagnetic beads under a rotating magnetic field

NASA Astrophysics Data System (ADS)

Vázquez-Quesada, A.; Franke, T.; Ellero, M.

2017-03-01

In this work, an analytical model for the behavior of superparamagnetic chains under the effect of a rotating magnetic field is presented. It is postulated that the relevant mechanisms for describing the shape and breakup of the chains into smaller fragments are the induced dipole-dipole magnetic force on the external beads, their translational and rotational drag forces, and the tangential lubrication between particles. Under this assumption, the characteristic S-shape of the chain can be qualitatively understood. Furthermore, based on a straight chain approximation, a novel analytical expression for the critical frequency for the chain breakup is obtained. In order to validate the model, the analytical expressions are compared with full three-dimensional smoothed particle hydrodynamics simulations of magnetic beads showing excellent agreement. Comparison with previous theoretical results and experimental data is also reported.

Separation and screening of short-chain chlorinated paraffins in environmental samples using comprehensive two-dimensional gas chromatography with micro electron capture detection.

PubMed

Xia, Dan; Gao, Lirong; Zhu, Shuai; Zheng, Minghui

2014-11-01

Short-chain chlorinated paraffins (SCCPs) are highly complex technical mixtures with thousands of isomers and numerous homologs. They are classified as priority candidate persistent organic pollutants under the Stockholm Convention for their persistence, bioaccumulation, and toxicity. Analyzing SCCPs is challenging because of the complexity of the mixtures. Chromatograms of SCCPs acquired using one-dimensional (1D) gas chromatography (GC) contain a large characteristic "peak" with a broad and unresolved profile. Comprehensive two-dimensional GC (GC×GC) shows excellent potential for separating complex mixtures. In this study, GC×GC coupled with micro electron capture detection (μECD) was used to separate and screen SCCPs. The chromatographic parameters, including the GC column types, oven temperature program, and modulation period, were systematically optimized. The SCCP congeners were separated into groups using a DM-1 column connected to a BPX-50 column. The SCCP congeners in technical mixtures were separated according to the number of chlorine substituents for a given carbon chain length and according to the number of carbon atoms plus chlorine atoms for different carbon chain lengths. A fish tissue sample was analyzed to illustrate the feasibility of the GC×GC-μECD method in analyzing biological samples. Over 1,500 compounds were identified in the fish extract, significantly more than were identified using 1D GC. The detection limits for five selected SCCP congeners were between 1 and 5 pg/L using the GC×GC method, and these were significantly lower than those achieved using 1D GC. This method is a good choice for analysis of SCCPs in environmental samples, exhibiting good separation and good sensitivity.

A new spin on electron liquids: Phenomena in systems with spin-orbit coupling

NASA Astrophysics Data System (ADS)

Bernevig, B. Andrei

Conventional microelectronic devices are based on the ability to store and control the flow of electronic charge. Spin-based electronics promises a radical alternative, offering the possibility of logic operations with much lower power consumption than equivalent charge-based logic operations. Our research suggests that spin transport is fundamentally different from the transport of charge. The generalized Ohm's law that governs the flow of spins indicates that the generation of spin current by an electric field can be reversible and non-dissipative. Spin-orbit coupling and spin currents appear in many other seemingly unrelated areas of physics. Spin currents are as fundamental in theoretical physics as charge currents. In strongly correlated systems such as spin-chains, one can write down the Hamiltonian as a spin-current - spin-current interaction. The research presented here shows that the fractionalized excitations of one-dimensional spin chains are gapless and carry spin current. We present the most interesting example of such a chain, the Haldane-Shastry spin chain, which is exactly solvable in terms of real-space wavefunctions. Spin-orbit coupling can be found in high-energy physics, hidden under a different name: non-trivial fibrations. Particles moving in a space which is non-trivially related to an (iso)spin space acquire a gauge connection (the condensed-matter equivalent of a Berry phase) which can be either abelian or non-abelian. In most cases, the consequences of such gauge connection are far-reaching. We present a problem where particles move on an 8-dimensional manifold and posses an isospin space with is a 7-sphere S 7. The non-trivial isospin space gives the Hamiltonian SO (8) landau-level structure, and the system exhibits a higher-dimensional Quantum Hall Effect.

Defects in a nonlinear pseudo one-dimensional solid

NASA Astrophysics Data System (ADS)

Blanchet, Graciela B.; Fincher, C. R., Jr.

1985-03-01

These infrared studies of acetanilide together with the existence of two equivalent structures for the hydrogen-bonded chain suggest the possibility of a topological defect state rather than a Davydov soliton as suggested previously. Acetanilide is an example of a class of one-dimensional materials where solitons are a consequence of a twofold degenerate structure and the nonlinear dynamics of the hydrogen-bonded network.

Chain of point-like potentials in Script R3 and infiniteness of the number of bound states

NASA Astrophysics Data System (ADS)

Boitsev, A. A.; Popov, I. Yu; Sokolov, O. V.

2014-10-01

Infinite chain of point-like potentials having the Hamiltonian with infinite number of eigenvalues below the continuous spectrum is constructed. The background of the model is the theory of self-adjoint extensions of symmetric operators in the Hilbert space. The analogous example of the Hamiltonian is obtained for the system of three-dimensional waveguides coupled through point-like windows.

Specific heat of (C 6H 11NH 3) CuCl 3 (CHAC), a system of ferromagnetic chains

NASA Astrophysics Data System (ADS)

Schouten, J. C.; van der Geest, G. J.; de Jonge, W. J. M.; Kopinga, K.

1980-08-01

The heat capacity of (C 6H 11NH 3) CuCl 3 (CHAC) has been measured for 0.45 < T < 60 K. Three-dimensional ordering is observed at T = 2.214 K. The data in the paramagnetic region can be described by a ferromagnetic S = {1}/{2} Heisenberg linear chain model system with J/ k = +45 ± 5K.

Topological collective plasmons in bipartite chains of metallic nanoparticles

NASA Astrophysics Data System (ADS)

Downing, Charles A.; Weick, Guillaume

2017-03-01

We study a bipartite linear chain constituted by spherical metallic nanoparticles, where each nanoparticle supports a localized surface plasmon. The near-field dipolar interaction between the localized surface plasmons gives rise to collective plasmons, which are extended over the whole nanoparticle array. We derive analytically the spectrum and the eigenstates of the collective plasmonic excitations. At the edge of the Brillouin zone, the spectrum is of a pseudorelativistic nature similar to that present in the electronic band structure of polyacetylene. We find the effective Dirac Hamiltonian for the collective plasmons and show that the corresponding spinor eigenstates represent one-dimensional Dirac-like massive bosonic excitations. Therefore, the plasmonic lattice exhibits similar effects to those found for electrons in one-dimensional Dirac materials, such as the ability for transmission with highly suppressed backscattering due to Klein tunneling. We also show that the system is governed by a nontrivial Zak phase, which predicts the manifestation of edge states in the chain. When two dimerized chains with different topological phases are connected, we find the appearance of the bosonic version of a Jackiw-Rebbi midgap state. We further investigate the radiative and nonradiative lifetimes of the collective plasmonic excitations and comment on the challenges for experimental realization of the topological effects found theoretically.

Room-temperature synthesis of two-dimensional ultrathin gold nanowire parallel array with tunable spacing.

PubMed

Morita, Clara; Tanuma, Hiromitsu; Kawai, Chika; Ito, Yuki; Imura, Yoshiro; Kawai, Takeshi

2013-02-05

A series of long-chain amidoamine derivatives with different alkyl chain lengths (CnAA where n is 12, 14, 16, or 18) were synthesized and studied with regard to their ability to form organogels and to act as soft templates for the production of Au nanomaterials. These compounds were found to self-assemble into lamellar structures and exhibited gelation ability in some apolar solvents. The gelation concentration, gel-sol phase transition temperature, and lattice spacing of the lamellar structures in organic solvent all varied on the basis of the alkyl chain length of the particular CnAA compound employed. The potential for these molecules to function as templates was evaluated through the synthesis of Au nanowires (NWs) in their organogels. Ultrathin Au NWs were obtained from all CnAA/toluene gel systems, each within an optimal temperature range. Interestingly, in the case of C12AA and C14AA, it was possible to fabricate ultrathin Au NWs at room temperature. In addition, two-dimensional parallel arrays of ultrathin Au NWs were self-assembled onto TEM copper grids as a result of the drying of dispersion solutions of these NWs. The use of CnAA compounds with differing alkyl chain lengths enabled precise tuning of the distance between the Au NWs in these arrays.

Reemission spectra and interference effects at the interaction of multiatomic targets with ultrashort electromagnetic pulses

NASA Astrophysics Data System (ADS)

Matveev, V. I.; Matrasulov, D. U.

2013-01-01

The processes of reemission of ultrashort electromagnetic pulses by linear chains consisting of isolated multielectron atoms have been considered. The developed method makes it possible to accurately take into account the spatial inhomogeneity of the field of an ultrashort pulse and the momenta of photons in reemission processes. The angular distributions of reemission spectra have been obtained for an arbitrary number of atoms in a chain. It has been shown that the interference of the photon emission amplitudes leads to the appearance of characteristic "diffraction" maxima. The results allow standard generalization to the cases of rescattering from two-dimensional (graphene-like) and three-dimensional lattices, as well as to the case of the inclusion of thermal vibrations of the atoms of lattices.

Universal aspects of conformations and transverse fluctuations of a two-dimensional semi-flexible chain

NASA Astrophysics Data System (ADS)

Hsu, Hsiao-Ping; Huang, Aiqun; Bhattacharya, Aniket; Binder, Kurt

2015-03-01

In this talk we compare the results obtained from Monte Carlo (MC) and Brownian dynamics (BD) simulation for the universal properties of a semi-flexible chain. Specifically we compare MC results obtained using pruned-enriched Rosenbluth method (PERM) with those obtained from BD simulation. We find that the scaled plot of root-mean-square (RMS) end-to-end distance / 2 Llp and RMS transverse transverse fluctuations √{ } /lp as a function of L /lp (where L and lp are the contour length, and the persistence length respectively) are universal and independent of the definition of the persistence length used in MC and BD schemes. We further investigate to what extent these results agree for a semi-flexible polymer confined in a quasi one dimensional channel.

Solution to the sign problem in a frustrated quantum impurity model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hann, Connor T., E-mail: connor.hann@yale.edu; Huffman, Emilie; Chandrasekharan, Shailesh

2017-01-15

In this work we solve the sign problem of a frustrated quantum impurity model consisting of three quantum spin-half chains interacting through an anti-ferromagnetic Heisenberg interaction at one end. We first map the model into a repulsive Hubbard model of spin-half fermions hopping on three independent one dimensional chains that interact through a triangular hopping at one end. We then convert the fermion model into an inhomogeneous one dimensional model and express the partition function as a weighted sum over fermion worldline configurations. By imposing a pairing of fermion worldlines in half the space we show that all negative weightmore » configurations can be eliminated. This pairing naturally leads to the original frustrated quantum spin model at half filling and thus solves its sign problem.« less

Reverse Monte Carlo simulation of Se{sub 80}Te{sub 20} and Se{sub 80}Te{sub 15}Sb{sub 5} glasses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abdel-Baset, A. M.; Rashad, M.; Moharram, A. H.

2013-12-16

Two-dimensional Monte Carlo of the total pair distribution functions g(r) is determined for Se{sub 80}Te{sub 20} and Se{sub 80}Te{sub 15}Sb{sub 5} alloys, and then it used to assemble the three-dimensional atomic configurations using the reverse Monte Carlo simulation. The partial pair distribution functions g{sub ij}(r) indicate that the basic structure unit in the Se{sub 80}Te{sub 15}Sb{sub 5} glass is di-antimony tri-selenide units connected together through Se-Se and Se-Te chain. The structure of Se{sub 80}Te{sub 20} alloys is a chain of Se-Te and Se-Se in addition to some rings of Se atoms.

Polaronlike vibrational bands of molecular crystals with one-dimensional hydrogen-bond chains: N-methylacetamide

NASA Astrophysics Data System (ADS)

Araki, Gako; Suzuki, Kazuaki; Nakayama, Hideyuki; Ishii, Kikujiro

1991-05-01

N-methylacetamide (NMA) crystal forms one-dimensional hydrogen-bond chains, which are similar to those in an acetanilide (ACN) crystal for which an unconventional vibrational band accompanying the amide-I band has been observed. Infrared spectra of NMA crystals show an additional band on the small-wave-number side of the amide-II band as the temperature is lowered. There is a close resemblance between this band and the band of ACN. It is likely that these bands appear by the same mechanism. The polaron model, which has been employed to explain the band of ACN, was found to be applicable also to the case of NMA, although the main vibrational mode is amide I in ACN and amide II in NMA.

The amyloid architecture provides a scaffold for enzyme-like catalysts.

PubMed

Al-Garawi, Z S; McIntosh, B A; Neill-Hall, D; Hatimy, A A; Sweet, S M; Bagley, M C; Serpell, L C

2017-08-03

Natural biological enzymes possess catalytic sites that are generally surrounded by a large three-dimensional scaffold. However, the proportion of the protein molecule that participates in the catalytic reaction is relatively small. The generation of artificial or miniature enzymes has long been a focus of research because enzyme mimetics can be produced with high activity at low cost. These enzymes aim to mimic the active sites without the additional architecture contributed by the protein chain. Previous work has shown that amyloidogenic peptides are able to self-assemble to create an active site that is capable of binding zinc and catalysing an esterase reaction. Here, we describe the structural characterisation of a set of designed peptides that form an amyloid-like architecture and reveal that their capability to mimic carbonic anhydrase and serve as enzyme-like catalysts is related to their ability to self-assemble. These amyloid fibril structures can bind the metal ion Zn 2+ via a three-dimensional arrangement of His residues created by the amyloid architecture. Our results suggest that the catalytic efficiency of amyloid-like assembly is not only zinc-dependent but also depends on an active centre created by the peptides which is, in turn, dependent on the ordered architecture. These fibrils have good esterase activity, and they may serve as good models for the evolution of modern-day enzymes. Furthermore, they may be useful in designing self-assembling fibrils for applications as metal ion catalysts. This study also demonstrates that the ligands surrounding the catalytic site affect the affinity of the zinc-binding site to bind the substrate contributing to the enzymatic activity of the assembled peptides.

A model of irreversible jam formation in dense traffic

NASA Astrophysics Data System (ADS)

Brankov, J. G.; Bunzarova, N. Zh.; Pesheva, N. C.; Priezzhev, V. B.

2018-03-01

We study an one-dimensional stochastic model of vehicular traffic on open segments of a single-lane road of finite size L. The vehicles obey a stochastic discrete-time dynamics which is a limiting case of the generalized Totally Asymmetric Simple Exclusion Process. This dynamics has been previously used by Bunzarova and Pesheva (2017) for an one-dimensional model of irreversible aggregation. The model was shown to have three stationary phases: a many-particle one, MP, a phase with completely filled configuration, CF, and a boundary perturbed MP+CF phase, depending on the values of the particle injection (α), ejection (β) and hopping (p) probabilities. Here we extend the results for the stationary properties of the MP+CF phase, by deriving exact expressions for the local density at the first site of the chain and the probability P(1) of a completely jammed configuration. The unusual phase transition, characterized by jumps in both the bulk density and the current (in the thermodynamic limit), as α crosses the boundary α = p from the MP to the CF phase, is explained by the finite-size behavior of P(1). By using a random walk theory, we find that, when α approaches from below the boundary α = p, three different regimes appear, as the size L → ∞: (i) the lifetime of the gap between the rightmost clusters is of the order O(L) in the MP phase; (ii) small jams, separated by gaps with lifetime O(1) , exist in the MP+CF phase close to the left chain boundary; and (iii) when β = p, the jams are divided by gaps with lifetime of the order O(L 1 / 2) . These results are supported by extensive Monte Carlo calculations.

Structure and thermodynamic properties of (C5H12N)CuBr3: a new weakly coupled antiferromagnetic spin-1/2 chain complex lying in the 1D-3D dimensional cross-over regime.

PubMed

Pan, Bingying; Wang, Yang; Zhang, Lijuan; Li, Shiyan

2014-04-07

Single crystals of a metal organic complex (C5H12N)CuBr3 (C5H12N = piperidinium, pipH for short) have been synthesized, and the structure was determined by single-crystal X-ray diffraction. (pipH)CuBr3 crystallizes in the monoclinic group C2/c. Edging-sharing CuBr5 units link to form zigzag chains along the c axis, and the neighboring Cu(II) ions with spin-1/2 are bridged by bibromide ions. Magnetic susceptibility data down to 1.8 K can be well fitted by the Bonner-Fisher formula for the antiferromagnetic spin-1/2 chain, giving the intrachain magnetic coupling constant J ≈ -17 K. At zero field, (pipH)CuBr3 shows three-dimensional (3D) order below TN = 1.68 K. Calculated by the mean-field theory, the interchain coupling constant J' = -0.91 K is obtained and the ordered magnetic moment m0 is about 0.23 μB. This value of m0 makes (pipH)CuBr3 a rare compound suitable to study the 1D-3D dimensional cross-over problem in magnetism, since both 3D order and one-dimensional (1D) quantum fluctuations are prominent. In addition, specific heat measurements reveal two successive magnetic transitions with lowering temperature when external field μ0H ≥ 3 T is applied along the a' axis. The μ0H-T phase diagram of (pipH)CuBr3 is roughly constructed.

Exotic states of matter with polariton chains

NASA Astrophysics Data System (ADS)

Kalinin, Kirill P.; Lagoudakis, Pavlos G.; Berloff, Natalia G.

2018-04-01

We consider linear periodic chains of exciton-polariton condensates formed by pumping polaritons nonresonantly into a linear network. To the leading order such a sequence of condensates establishes relative phases as to minimize a classical one-dimensional X Y Hamiltonian with nearest and next-to-nearest neighbors. We show that the low-energy states of polaritonic linear chains demonstrate various classical regimes: ferromagnetic, antiferromagnetic, and frustrated spiral phases where quantum or thermal fluctuations are expected to give rise to a spin-liquid state. At the same time nonlinear interactions at higher pumping intensities bring about phase chaos and novel exotic phases.

Exact mapping between system-reservoir quantum models and semi-infinite discrete chains using orthogonal polynomials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chin, Alex W.; Rivas, Angel; Huelga, Susana F.

2010-09-15

By using the properties of orthogonal polynomials, we present an exact unitary transformation that maps the Hamiltonian of a quantum system coupled linearly to a continuum of bosonic or fermionic modes to a Hamiltonian that describes a one-dimensional chain with only nearest-neighbor interactions. This analytical transformation predicts a simple set of relations between the parameters of the chain and the recurrence coefficients of the orthogonal polynomials used in the transformation and allows the chain parameters to be computed using numerically stable algorithms that have been developed to compute recurrence coefficients. We then prove some general properties of this chain systemmore » for a wide range of spectral functions and give examples drawn from physical systems where exact analytic expressions for the chain properties can be obtained. Crucially, the short-range interactions of the effective chain system permit these open-quantum systems to be efficiently simulated by the density matrix renormalization group methods.« less

Long-distance entanglement and quantum teleportation in XX spin chains

DOE Office of Scientific and Technical Information (OSTI.GOV)

Campos Venuti, L.; Giampaolo, S. M.; CNR-INFM Coherentia, Napoli

2007-11-15

Isotropic XX models of one-dimensional spin-1/2 chains are investigated with the aim to elucidate the formal structure and the physical properties that allow these systems to act as channels for long-distance, high-fidelity quantum teleportation. We introduce two types of models: (i) open, dimerized XX chains, and (ii) open XX chains with small end bonds. For both models we obtain the exact expressions for the end-to-end correlations and the scaling of the energy gap with the length of the chain. We determine the end-to-end concurrence and show that model (i) supports true long-distance entanglement at zero temperature, while model (ii) supportsmore » 'quasi-long-distance' entanglement that slowly falls off with the size of the chain. Due to the different scalings of the gaps, respectively exponential for model (i) and algebraic in model (ii), we demonstrate that the latter allows for efficient qubit teleportation with high fidelity in sufficiently long chains even at moderately low temperatures.« less

Toward tailoring Majorana bound states in artificially constructed magnetic atom chains on elemental superconductors

PubMed Central

Thorwart, Michael

2018-01-01

Realizing Majorana bound states (MBS) in condensed matter systems is a key challenge on the way toward topological quantum computing. As a promising platform, one-dimensional magnetic chains on conventional superconductors were theoretically predicted to host MBS at the chain ends. We demonstrate a novel approach to design of model-type atomic-scale systems for studying MBS using single-atom manipulation techniques. Our artificially constructed atomic Fe chains on a Re surface exhibit spin spiral states and a remarkable enhancement of the local density of states at zero energy being strongly localized at the chain ends. Moreover, the zero-energy modes at the chain ends are shown to emerge and become stabilized with increasing chain length. Tight-binding model calculations based on parameters obtained from ab initio calculations corroborate that the system resides in the topological phase. Our work opens new pathways to design MBS in atomic-scale hybrid structures as a basis for fault-tolerant topological quantum computing. PMID:29756034

Toward tailoring Majorana bound states in artificially constructed magnetic atom chains on elemental superconductors.

PubMed

Kim, Howon; Palacio-Morales, Alexandra; Posske, Thore; Rózsa, Levente; Palotás, Krisztián; Szunyogh, László; Thorwart, Michael; Wiesendanger, Roland

2018-05-01

Realizing Majorana bound states (MBS) in condensed matter systems is a key challenge on the way toward topological quantum computing. As a promising platform, one-dimensional magnetic chains on conventional superconductors were theoretically predicted to host MBS at the chain ends. We demonstrate a novel approach to design of model-type atomic-scale systems for studying MBS using single-atom manipulation techniques. Our artificially constructed atomic Fe chains on a Re surface exhibit spin spiral states and a remarkable enhancement of the local density of states at zero energy being strongly localized at the chain ends. Moreover, the zero-energy modes at the chain ends are shown to emerge and become stabilized with increasing chain length. Tight-binding model calculations based on parameters obtained from ab initio calculations corroborate that the system resides in the topological phase. Our work opens new pathways to design MBS in atomic-scale hybrid structures as a basis for fault-tolerant topological quantum computing.

Domain walls in single-chain magnets

NASA Astrophysics Data System (ADS)

Pianet, Vivien; Urdampilleta, Matias; Colin, Thierry; Clérac, Rodolphe; Coulon, Claude

2017-12-01

The topology and creation energy of domain walls in different magnetic chains (called Single-Chain Magnets or SCMs) are discussed. As these domain walls, that can be seen as "defects", are known to control both static and dynamic properties of these one-dimensional systems, their study and understanding are necessary first steps before a deeper discussion of the SCM properties at finite temperature. The starting point of the paper is the simple regular ferromagnetic chain for which the characteristics of the domain walls are well known. Then two cases will be discussed (i) the "mixed chains" in which isotropic and anisotropic classical spins alternate, and (ii) the so-called "canted chains" where two different easy axis directions are present. In particular, we show that "strictly narrow" domain walls no longer exist in these more complex cases, while a cascade of phase transitions is found for canted chains as the canting angle approaches 45∘. The consequence for thermodynamic properties is briefly discussed in the last part of the paper.

Identification of a multi-protein reductive dehalogenase complex in Dehalococcoides mccartyi strain CBDB1 suggests a protein-dependent respiratory electron transport chain obviating quinone involvement.

PubMed

Kublik, Anja; Deobald, Darja; Hartwig, Stefanie; Schiffmann, Christian L; Andrades, Adarelys; von Bergen, Martin; Sawers, R Gary; Adrian, Lorenz

2016-09-01

Dehalococcoides mccartyi strain CBDB1 is an obligate organohalide-respiring bacterium using only hydrogen as electron donor and halogenated organics as electron acceptor. Here, we studied proteins involved in the respiratory chain under non-denaturing conditions. Using blue native gel electrophoresis (BN-PAGE), gel filtration and ultrafiltration an active dehalogenating protein complex with a molecular mass of 250-270 kDa was identified. The active subunit of reductive dehalogenase (RdhA) colocalised with a complex iron-sulfur molybdoenzyme (CISM) subunit (CbdbA195) and an iron-sulfur cluster containing subunit (CbdbA131) of the hydrogen uptake hydrogenase (Hup). No colocalisation between the catalytically active subunits of hydrogenase and reductive dehalogenase was found. By two-dimensional BN/SDS-PAGE the stability of the complex towards detergents was assessed, demonstrating stepwise disintegration with increasing detergent concentrations. Chemical cross-linking confirmed the presence of a higher molecular mass reductive dehalogenase protein complex composed of RdhA, CISM I and Hup hydrogenase and proved to be a potential tool for stabilising protein-protein interactions of the dehalogenating complex prior to membrane solubilisation. Taken together, the identification of the respiratory dehalogenase protein complex and the absence of indications for quinone participation in the respiration suggest a quinone-independent protein-based respiratory electron transfer chain in D. mccartyi. © 2015 Society for Applied Microbiology and John Wiley & Sons Ltd.

Formation and structural phase transition in Co atomic chains on a Cu(775) surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Syromyatnikov, A. G.; Kabanov, N. S.; Saletsky, A. M.

The formation of Co atomic chains on a Cu(775) surface is investigated by the kinetic Monte Carlo method. It is found that the length of Co atomic chains formed as a result of self-organization during epitaxial growth is a random quantity and its mean value depends on the parameters of the experiment. The existence of two structural phases in atomic chains is detected using the density functional theory. In the first phase, the separations between an atom and its two nearest neighbors in a chain are 0.230 and 0.280 nm. In the second phase, an atomic chain has identical atomicmore » spacings of 0.255 nm. It is shown that the temperature of the structural phase transition depends on the length of the atomic chain.« less

Self-Assembly of Emulsion Droplets into Polymer Chains

NASA Astrophysics Data System (ADS)

Bargteil, Dylan; McMullen, Angus; Brujic, Jasna

We experimentally investigate `beads-on-a-string' models of polymers using the spontaneous assembly of emulsion droplets into linear chains. Droplets functionalized with surface-mobile DNA allow for programmable 'monomers' through which we can influence the three-dimensional structure of the assembled 'polymer'. Such model polymers can be used to study conformational changes of polypeptides and the principles governing protein folding. In our system, we find that droplets bind via complementary DNA strands that are recruited into adhesion patches. Recruitment is driven by the DNA hybridization energy, and is limited by the energy cost of surface deformation and the entropy loss of the mobile linkers, yielding adhesion patches of a characteristic size with a given number of linkers. By tuning the initial surface coverage of linkers, we control valency between the droplets to create linear or branched polymer chains. We additionally control the flexibility of the model polymers by varying the salt concentration and study their dynamics between extended and collapsed states. This system opens the possibility of programming stable three-dimensional structures, such as those found within folded proteins.

Molecular Simulation Evaluation of Macromolecular Transport through Nanofiltration Membranes

NASA Astrophysics Data System (ADS)

Almodovar Arbelo, Noelia; Boudouris, Bryan; Corti, David

A hybrid Monte Carlo and Molecular Dynamics simulation technique was implemented to elucidate the equilibrium behavior and transport properties of a model macromolecule as it navigated across a nanoporous polymer thin film (i.e., a nanofiltration membrane). The model linear homopolymer chosen was one that had interactions that were representative of poly(ethylene oxide) (PEO) due to the known interactions of PEO with solution molecules when a PEO chain is dissolved in an aqueous environment. The structural rearrangements of the PEO chain as it passes through the nanopore under an imposed chemical potential gradient was quantified as a function of solvent quality, polymer chain length, nanopore diameter and shape, and PEO-nanopore wall interactions. Thus, these computational studies provide a more detailed picture of the underlying physical mechanisms that drive macromolecular transport through nanopores, and, in particular, how dimensionally-large macromolecules (i.e., with large radii of gyration) enter and move through dimensionally-small pores (i.e., small radii nanopores). The insights gained from these studies will aid in the development of more cost-effective water purification systems in separation technologies for myriad industrial applications.

Generation of tunable chain of three-dimensional optical bottle beams via focused multi-ring hollow Gaussian beam.

PubMed

Philip, Geo M; Viswanathan, Nirmal K

2010-11-01

We report here the generation of a chain of three-dimensional (3-D) optical bottle beams by focusing a π-phase shifted multi-ring hollow Gaussian beam (HGB) using a lens with spherical aberration. The rings of the HGB of suitable radial (k(r)) and axial (k(z)) wave vectors are generated using a double-negative axicon chemically etched in the optical fiber tips. Moving the lens position with respect to the fiber tip results in variation of the semi-angle of the cones of wave vectors of the HGBs and their diameter, using which we demonstrate tunability in the size and the periodicity of the 3-D optical bottle beams over a wide range, from micrometers to millimeters. The propagation characteristics of the beams resulting from focusing of single- and multi-ring HGBs and resulting in a quasi-non-diffracting beam and a chain of 3-D optical bottle beams, respectively, are simulated using only the input beam parameters and are found to agree well with experimental results.

Finite-size scaling and integer-spin Heisenberg chains

NASA Astrophysics Data System (ADS)

Bonner, Jill C.; Müller, Gerhard

1984-03-01

Finite-size scaling (phenomenological renormalization) techniques are trusted and widely applied in low-dimensional magnetism and, particularly, in lattice gauge field theory. Recently, investigations have begun which subject the theoretical basis to systematic and intensive scrutiny to determine the validity of finite-size scaling in a variety of situations. The 2D ANNNI model is an example of a situation where finite-size scaling methods encounter difficulty, related to the occurrence of a disorder line (one-dimensional line). A second example concerns the behavior of the spin-1/2 antiferromagnetic XXZ model where the T=0 critical behavior is exactly known and features an essential singularity at the isotropic Heisenberg point. Standard finite-size scaling techniques do not convincingly reproduce the exact phase behavior and this is attributable to the essential singularity. The point is relevant in connection with a finite-size scaling analysis of a spin-one antiferromagnetic XXZ model, which claims to support a conjecture by Haldane that the T=0 phase behavior of integer-spin Heisenberg chains is significantly different from that of half-integer-spin Heisenberg chains.

Spacetime representation of topological phononics

NASA Astrophysics Data System (ADS)

Deymier, Pierre A.; Runge, Keith; Lucas, Pierre; Vasseur, Jérôme O.

2018-05-01

Non-conventional topology of elastic waves arises from breaking symmetry of phononic structures either intrinsically through internal resonances or extrinsically via application of external stimuli. We develop a spacetime representation based on twistor theory of an intrinsic topological elastic structure composed of a harmonic chain attached to a rigid substrate. Elastic waves in this structure obey the Klein–Gordon and Dirac equations and possesses spinorial character. We demonstrate the mapping between straight line trajectories of these elastic waves in spacetime and the twistor complex space. The twistor representation of these Dirac phonons is related to their topological and fermion-like properties. The second topological phononic structure is an extrinsic structure composed of a one-dimensional elastic medium subjected to a moving superlattice. We report an analogy between the elastic behavior of this time-dependent superlattice, the scalar quantum field theory and general relativity of two types of exotic particle excitations, namely temporal Dirac phonons and temporal ghost (tachyonic) phonons. These phonons live on separate sides of a two-dimensional frequency space and are delimited by ghost lines reminiscent of the conventional light cone. Both phonon types exhibit spinorial amplitudes that can be measured by mapping the particle behavior to the band structure of elastic waves.

Thermal motion of a nonlinear localized pattern in a quasi-one-dimensional system.

PubMed

Dessup, Tommy; Coste, Christophe; Saint Jean, Michel

2016-07-01

We study the dynamics of localized nonlinear patterns in a quasi-one-dimensional many-particle system near a subcritical pitchfork bifurcation. The normal form at the bifurcation is given and we show that these patterns can be described as solitary-wave envelopes. They are stable in a large temperature range and can diffuse along the chain of interacting particles. During their displacements the particles are continually redistributed on the envelope. This change of particle location induces a small modulation of the potential energy of the system, with an amplitude that depends on the transverse confinement. At high temperature, this modulation is irrelevant and the thermal motion of the localized patterns displays all the characteristics of a free quasiparticle diffusion with a diffusion coefficient that may be deduced from the normal form. At low temperature, significant physical effects are induced by the modulated potential. In particular, the localized pattern may be trapped at very low temperature. We also exhibit a series of confinement values for which the modulation amplitudes vanishes. For these peculiar confinements, the mean-square displacement of the localized patterns also evidences free-diffusion behavior at low temperature.

Bromine atom production and chain propagation during springtime Arctic ozone depletion events in Barrow, Alaska

NASA Astrophysics Data System (ADS)

Thompson, Chelsea R.; Shepson, Paul B.; Liao, Jin; Huey, L. Greg; Cantrell, Chris; Flocke, Frank; Orlando, John

2017-03-01

Ozone depletion events (ODEs) in the Arctic are primarily controlled by a bromine radical-catalyzed destruction mechanism that depends on the efficient production and recycling of Br atoms. Numerous laboratory and modeling studies have suggested the importance of heterogeneous recycling of Br through HOBr reaction with bromide on saline surfaces. On the other hand, the gas-phase regeneration of bromine atoms through BrO-BrO radical reactions has been assumed to be an efficient, if not dominant, pathway for Br reformation and thus ozone destruction. Indeed, it has been estimated that the rate of ozone depletion is approximately equal to twice the rate of the BrO self-reaction. Here, we use a zero-dimensional, photochemical model, largely constrained to observations of stable atmospheric species from the 2009 Ocean-Atmosphere-Sea Ice-Snowpack (OASIS) campaign in Barrow, Alaska, to investigate gas-phase bromine radical propagation and recycling mechanisms of bromine atoms for a 7-day period during late March. This work is a continuation of that presented in Thompson et al. (2015) and utilizes the same model construct. Here, we use the gas-phase radical chain length as a metric for objectively quantifying the efficiency of gas-phase recycling of bromine atoms. The gas-phase bromine chain length is determined to be quite small, at < 1.5, and highly dependent on ambient O3 concentrations. Furthermore, we find that Br atom production from photolysis of Br2 and BrCl, which is predominately emitted from snow and/or aerosol surfaces, can account for between 30 and 90 % of total Br atom production. This analysis suggests that condensed-phase production of bromine is at least as important as, and at times greater than, gas-phase recycling for the occurrence of Arctic ODEs. Therefore, the rate of the BrO self-reaction is not a sufficient estimate for the rate of O3 depletion.

Structural analysis of N-linked carbohydrate chains of funnel web spider (Agelenopsis aperta) venom peptide isomerase.

PubMed

Shikata, Y; Ohe, H; Mano, N; Kuwada, M; Asakawa, N

1998-06-01

The structure of the N-linked carbohydrate chains of peptide isomerase from the venom of the funnel web spider (Agelenopsis aperta) has been analyzed. Carbohydrates were released from peptide isomerase by hydrazinolysis and reductively aminated with 2-aminopyridine. The fluorescent derivatives were purified by phenol/chloroform extraction, followed by size-exclusion HPLC. The structure of the purified pyridylamino (PA-) carbohydrate chains were analyzed by a combination of two-dimensional HPLC mapping, sugar composition analysis, sequential exoglycosidase digestions, and mass spectrometry. The peptide isomerase contains six kinds of N-linked carbohydrate chains of truncated high-mannose type, with a fucose alpha 1-6 linked to the reducing N-acetylglucosamine in approximately 80% of them.

Supersymmetric quantum spin chains and classical integrable systems

NASA Astrophysics Data System (ADS)

Tsuboi, Zengo; Zabrodin, Anton; Zotov, Andrei

2015-05-01

For integrable inhomogeneous supersymmetric spin chains (generalized graded magnets) constructed employing Y( gl( N| M))-invariant R-matrices in finite-dimensional representations we introduce the master T-operator which is a sort of generating function for the family of commuting quantum transfer matrices. Any eigenvalue of the master T-operator is the tau-function of the classical mKP hierarchy. It is a polynomial in the spectral parameter which is identified with the 0-th time of the hierarchy. This implies a remarkable relation between the quantum supersymmetric spin chains and classical many-body integrable systems of particles of the Ruijsenaars-Schneider type. As an outcome, we obtain a system of algebraic equations for the spectrum of the spin chain Hamiltonians.

Polarization-dependent plasmonic photocurrents in two-dimensional electron systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Popov, V. V., E-mail: popov-slava@yahoo.co.uk; Saratov State University, Saratov 410012; Saratov Scientific Center of the Russian Academy of Sciences, Saratov 410028

2016-06-27

Plasmonic polarization dependent photocurrents in a homogeneous two-dimensional electron system are studied. Those effects are completely different from the photon drag and electronic photogalvanic effects as well as from the plasmonic ratchet effect in a density modulated two-dimensional electron system. Linear and helicity-dependent contributions to the photocurrent are found. The linear contribution can be interpreted as caused by the longitudinal and transverse plasmon drag effect. The helicity-dependent contribution originates from the non-linear electron convection and changes its sign with reversing the plasmonic field helicity. It is shown that the helicity-dependent component of the photocurrent can exceed the linear one bymore » several orders of magnitude in high-mobility two-dimensional electron systems. The results open possibilities for all-electronic detection of the radiation polarization states by exciting the plasmonic photocurrents in two-dimensional electron systems.« less

A threefold interpenetrated two-dimensional zinc(II) supramolecular architecture based on 3-nitrobenzoic acid and 4,4'-bipyridine.

PubMed

Tang, Long; Wang, Ji-Jiang; Fu, Feng; Wang, Sheng-Wen; Liu, Qi-Rui

2016-02-01

With regard to crystal engineering, building block or modular assembly methodologies have shown great success in the design and construction of metal-organic coordination polymers. The critical factor for the construction of coordination polymers is the rational choice of the organic building blocks and the metal centre. The reaction of Zn(OAc)2·2H2O (OAc is acetate) with 3-nitrobenzoic acid (HNBA) and 4,4'-bipyridine (4,4'-bipy) under hydrothermal conditions produced a two-dimensional zinc(II) supramolecular architecture, catena-poly[[bis(3-nitrobenzoato-κ(2)O,O')zinc(II)]-μ-4,4'-bipyridine-κ(2)N:N'], [Zn(C7H4NO4)2(C10H8N2)]n or [Zn(NBA)2(4,4'-bipy)]n, which was characterized by elemental analysis, IR spectroscopy, thermogravimetric analysis and single-crystal X-ray diffraction analysis. The Zn(II) ions are connected by the 4,4'-bipy ligands to form a one-dimensional zigzag chain and the chains are decorated with anionic NBA ligands which interact further through aromatic π-π stacking interactions, expanding the structure into a threefold interpenetrated two-dimensional supramolecular architecture. The solid-state fluorescence analysis indicates a slight blue shift compared with pure 4,4'-bipyridine and HNBA.

A comparative study on the binding of single and double chain surfactant-cobalt(III) complexes with bovine serum albumin

NASA Astrophysics Data System (ADS)

Vignesh, G.; Sugumar, K.; Arunachalam, S.; Vignesh, S.; Arthur James, R.

2013-09-01

The comparative binding effect of single and double aliphatic chain containing surfactant-cobalt(III) complexes cis-[Co(bpy)2(DA)2](ClO4)3ṡ2H2O (1), cis-[Co(bpy)2(DA)Cl](ClO4)2ṡ2H2O (2), cis-[Co(phen)2(CA)2](ClO4)3ṡ2H2O (3), and cis-[Co(phen)2(CA)Cl](ClO4)2ṡ2H2O (4) with bovine serum albumin (BSA) under physiological condition was analyzed by steady state, time resolved fluorescence, synchronous, three-dimensional fluorescence, UV-Visible absorption and circular dichroism spectroscopic techniques. The results show that these complexes cause the fluorescence quenching of BSA through a static mechanism. The binding constants (Kb) and the number of binding sites were calculated and binding constant values are found in the range of 104-105 M-1. The results indicate that compared to single chain complex, double chain surfactant-cobalt(III) complex interacts strongly with BSA. Also the sign of thermodynamic parameters (ΔG°, ΔH°, and ΔS°) indicate that all the complexes interact with BSA through hydrophobic force. The binding distance (r) between complexes and BSA was calculated using Förster non-radiation energy transfer theory and found to be less than 7 nm. The results of synchronous, three dimensional fluorescence and circular dichroism spectroscopic methods indicate that the double chain surfactant-cobalt(III) complexes changed the conformation of the protein considerably than the respective single chain surfactant-cobalt(III) complexes. Antimicrobial studies of the complexes showed good activities against pathogenic microorganisms.

Supersymmetric spin chains with nonmonotonic dispersion relation: Criticality and entanglement entropy.

PubMed

Carrasco, José A; Finkel, Federico; González-López, Artemio; Rodríguez, Miguel A

2017-01-01

We study the critical behavior and the ground-state entanglement of a large class of su(1|1) supersymmetric spin chains with a general (not necessarily monotonic) dispersion relation. We show that this class includes several relevant models, with both short- and long-range interactions of a simple form. We determine the low temperature behavior of the free energy per spin, and deduce that the models considered have a critical phase in the same universality class as a (1+1)-dimensional conformal field theory (CFT) with central charge equal to the number of connected components of the Fermi sea. We also study the Rényi entanglement entropy of the ground state, deriving its asymptotic behavior as the block size tends to infinity. In particular, we show that this entropy exhibits the logarithmic growth characteristic of (1+1)-dimensional CFTs and one-dimensional (fermionic) critical lattice models, with a central charge consistent with the low-temperature behavior of the free energy. Our results confirm the widely believed conjecture that the critical behavior of fermionic lattice models is completely determined by the topology of their Fermi surface.

Magnetic excitation spectra of strongly correlated quasi-one-dimensional systems: Heisenberg versus Hubbard-like behavior

DOE PAGES

Nocera, Alberto; Patel, Niravkumar D.; Fernandez-Baca, Jaime A.; ...

2016-11-28

In this paper, we study the effects of charge degrees of freedom on the spin excitation dynamics in quasi-one-dimensional magnetic materials. Using the density matrix renormalization group method, we calculate the dynamical spin structure factor of the Hubbard model at half electronic filling on a chain and on a ladder geometry, and compare the results with those obtained using the Heisenberg model, where charge degrees of freedom are considered frozen. For both chains and two-leg ladders, we find that the Hubbard model spectrum qualitatively resembles the Heisenberg spectrum—with low-energy peaks resembling spinonic excitations—already at intermediate on-site repulsion as small asmore » U/t ~ 2–3, although ratios of peak intensities at different momenta continue evolving with increasing U/t converging only slowly to the Heisenberg limit. Finally, we discuss the implications of these results for neutron scattering experiments and we propose criteria to establish the values of U/t of quasi-one-dimensional systems described by one-orbital Hubbard models from experimental information.« less

Magnetic excitation spectra of strongly correlated quasi-one-dimensional systems: Heisenberg versus Hubbard-like behavior

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nocera, Alberto; Patel, Niravkumar D.; Fernandez-Baca, Jaime A.

In this paper, we study the effects of charge degrees of freedom on the spin excitation dynamics in quasi-one-dimensional magnetic materials. Using the density matrix renormalization group method, we calculate the dynamical spin structure factor of the Hubbard model at half electronic filling on a chain and on a ladder geometry, and compare the results with those obtained using the Heisenberg model, where charge degrees of freedom are considered frozen. For both chains and two-leg ladders, we find that the Hubbard model spectrum qualitatively resembles the Heisenberg spectrum—with low-energy peaks resembling spinonic excitations—already at intermediate on-site repulsion as small asmore » U/t ~ 2–3, although ratios of peak intensities at different momenta continue evolving with increasing U/t converging only slowly to the Heisenberg limit. Finally, we discuss the implications of these results for neutron scattering experiments and we propose criteria to establish the values of U/t of quasi-one-dimensional systems described by one-orbital Hubbard models from experimental information.« less

Supersymmetric spin chains with nonmonotonic dispersion relation: Criticality and entanglement entropy

NASA Astrophysics Data System (ADS)

Carrasco, José A.; Finkel, Federico; González-López, Artemio; Rodríguez, Miguel A.

2017-01-01

We study the critical behavior and the ground-state entanglement of a large class of su (1 |1 ) supersymmetric spin chains with a general (not necessarily monotonic) dispersion relation. We show that this class includes several relevant models, with both short- and long-range interactions of a simple form. We determine the low temperature behavior of the free energy per spin, and deduce that the models considered have a critical phase in the same universality class as a (1 +1 ) -dimensional conformal field theory (CFT) with central charge equal to the number of connected components of the Fermi sea. We also study the Rényi entanglement entropy of the ground state, deriving its asymptotic behavior as the block size tends to infinity. In particular, we show that this entropy exhibits the logarithmic growth characteristic of (1 +1 ) -dimensional CFTs and one-dimensional (fermionic) critical lattice models, with a central charge consistent with the low-temperature behavior of the free energy. Our results confirm the widely believed conjecture that the critical behavior of fermionic lattice models is completely determined by the topology of their Fermi surface.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chao, Tzu-Ling; Yang, Chen-I., E-mail: ciyang@thu.edu.tw

The preparations and properties of three new homochiral three-dimensional (3D) coordination polymers, [M(D-cam)(pyz)(H{sub 2}O){sub 2}]{sub n} (M=Co (1) and Ni (2); D-H{sub 2}cam=(+) D-camphoric acid; pyz=pyrazine) and [Mn{sub 2}(D-cam){sub 2}(H{sub 2}O){sub 2}] (3), under solvothermal conditions is described. Single-crystal X-ray diffraction analyses revealed that all of compounds are homochiral 3D structure. 1 and 2 are isostructural and crystallize in the trigonal space group P3{sub 2}21, while 3 crystallizes in monoclinic space group P2{sub 1}. The structure of 1 and 2 consists of metal-D-cam helical chains which are pillared with pyrazine ligands into a 3D framework structure and 3 features amore » 3D homochiral framework involving one-dimensional manganese-carboxylate chains that are aligned parallel to the b axis. Magnetic susceptibility data of all compounds were collected. The findings indicate that μ{sub 2}-pyrazine dominate weak antiferromagnetic coupling within 1 and 2, while 3 exhibits antiferromagnetic behavior through the carboxylate groups of D-cam ligand. -- Graphical abstract: The preparations and properties of three new homochiral three-dimensional (3D) coordination polymers, [M(D-cam)(pyz)(H{sub 2}O){sub 2}]{sub n} (M=Co (1) and Ni (2); D-H{sub 2}cam=(+) D-camphoric acid; pyz=pyrazine) and [Mn{sub 2}(D-cam){sub 2}(H{sub 2}O){sub 2}] (3), under solvothermal conditions is described. Single-crystal X-ray diffraction analyses revealed that all of compounds are homochiral 3D structure. 1 and 2 are isostructural and crystallize in the trigonal space group P3{sub 2}21, while 3 crystallizes in monoclinic space group P2{sub 1}. The structure of 1 and 2 consists of metal-D-cam helical chains which are pillared with pyrazine ligands into a 3D framework structure and 3 features a 3D homochiral framework involving one-dimensional manganese-carboxylate chains that are aligned parallel to the b axis. Magnetic susceptibility data of all compounds were collected. The findings indicate that μ{sub 2}-pyrazine dominate weak antiferromagnetic coupling within 1 and 2, while 3 exhibits antiferromagnetic behavior through the carboxylate groups of D-cam ligand. Highlights: • Three homochiral 3D coordination polymers were synthesized. • 1 and 2 are 3D structure with metal-D-cam helical chains pillared by pyrazine. • 3 shows a 3D homochiral framework involving 1D manganese-carboxylate chains. • Magnetic data analysis indicates that 1–3 exhibit weak antiferromagnetic coupling.« less

Rouse mode analysis of chain relaxation in homopolymer melts

DOE PAGES

Kalathi, Jagannathan T.; Kumar, Sanat K.; Rubinstein, Michael; ...

2014-09-15

We use molecular dynamics simulations of the Kremer–Grest (KG) bead–spring model of polymer chains of length between 10 and 500, and a closely related analogue that allows for chain crossing, to clearly delineate the effects of entanglements on the length-scale-dependent chain relaxation in polymer melts. We analyze the resulting trajectories using the Rouse modes of the chains and find that entanglements strongly affect these modes. The relaxation rates of the chains show two limiting effective monomeric frictions, with the local modes experiencing much lower effective friction than the longer modes. The monomeric relaxation rates of longer modes vary approximately inverselymore » with chain length due to kinetic confinement effects. The time-dependent relaxation of Rouse modes has a stretched exponential character with a minimum of stretching exponent in the vicinity of the entanglement chain length. None of these trends are found in models that allow for chain crossing. As a result, these facts, in combination, argue for the confined motion of chains for time scales between the entanglement time and their ultimate free diffusion.« less

Spinon dynamics in quantum integrable antiferromagnets

NASA Astrophysics Data System (ADS)

Vlijm, R.; Caux, J.-S.

2016-05-01

The excitations of the Heisenberg antiferromagnetic spin chain in zero field are known as spinons. As pairwise-created fractionalized excitations, spinons are important in the understanding of inelastic neutron scattering experiments in (quasi-)one-dimensional materials. In the present paper, we consider the real space-time dynamics of spinons originating from a local spin flip on the antiferromagnetic ground state of the (an)isotropic Heisenberg spin-1/2 model and the Babujan-Takhtajan spin-1 model. By utilizing algebraic Bethe ansatz methods at finite system size to compute the expectation value of the local magnetization and spin-spin correlations, spinons are visualized as propagating domain walls in the antiferromagnetic spin ordering with anisotropy dependent behavior. The spin-spin correlation after the spin flip displays a light cone, satisfying the Lieb-Robinson bound for the propagation of correlations at the spinon velocity.

Modeling thermoelectric transport in organic materials.

PubMed

Wang, Dong; Shi, Wen; Chen, Jianming; Xi, Jinyang; Shuai, Zhigang

2012-12-28

Thermoelectric energy converters can directly convert heat to electricity using semiconducting materials via the Seebeck effect and electricity to heat via the Peltier effect. Their efficiency depends on the dimensionless thermoelectric figure of merit of the material, which is defined as zT = S(2)σT/κ with S, σ, κ, and T being the Seebeck coefficient, electrical conductivity, thermal conductivity, and absolute temperature respectively. Organic materials for thermoelectric applications have attracted great attention. In this review, we present our recent progress made in developing theories and computational schemes to predict the thermoelectric figure of merit at the first-principles level. The methods have been applied to model thermoelectric transport in closely-packed molecular crystals and one-dimensional conducting polymer chains. The physical insight gained in these studies will help in the design of efficient organic thermoelectric materials.

Reflection spectra and their angular dependences of one-dimensional photonic crystals based on aluminium oxide

NASA Astrophysics Data System (ADS)

Gorelik, V. S.; Yashin, M. M.; Pudovkin, A. V.; Vodchits, A. I.

2017-11-01

The article considers optical properties (transmission and reflection) of one-dimensional photonic crystals based on mesoporous anodic aluminum oxide, with periods of crystal lattices 188 and 194 nm. A comparison of the experimentally measured reflection spectrum in the spectral region of the first stop-zone with the theoretical dependence obtained from the dispersion relation for one-dimensional photonic crystal is carried out. The angular dependence of the first stop-zone spectral positions of one-dimensional photonic crystal is established. The authors analyze the possibility of applications of mesoporous one-dimensional photonic crystals based on aluminum oxide as the selective narrowband filters and mirrors.

Network geometry with flavor: From complexity to quantum geometry

NASA Astrophysics Data System (ADS)

Bianconi, Ginestra; Rahmede, Christoph

2016-03-01

Network geometry is attracting increasing attention because it has a wide range of applications, ranging from data mining to routing protocols in the Internet. At the same time advances in the understanding of the geometrical properties of networks are essential for further progress in quantum gravity. In network geometry, simplicial complexes describing the interaction between two or more nodes play a special role. In fact these structures can be used to discretize a geometrical d -dimensional space, and for this reason they have already been widely used in quantum gravity. Here we introduce the network geometry with flavor s =-1 ,0 ,1 (NGF) describing simplicial complexes defined in arbitrary dimension d and evolving by a nonequilibrium dynamics. The NGF can generate discrete geometries of different natures, ranging from chains and higher-dimensional manifolds to scale-free networks with small-world properties, scale-free degree distribution, and nontrivial community structure. The NGF admits as limiting cases both the Bianconi-Barabási models for complex networks, the stochastic Apollonian network, and the recently introduced model for complex quantum network manifolds. The thermodynamic properties of NGF reveal that NGF obeys a generalized area law opening a new scenario for formulating its coarse-grained limit. The structure of NGF is strongly dependent on the dimensionality d . In d =1 NGFs grow complex networks for which the preferential attachment mechanism is necessary in order to obtain a scale-free degree distribution. Instead, for NGF with dimension d >1 it is not necessary to have an explicit preferential attachment rule to generate scale-free topologies. We also show that NGF admits a quantum mechanical description in terms of associated quantum network states. Quantum network states evolve by a Markovian dynamics and a quantum network state at time t encodes all possible NGF evolutions up to time t . Interestingly the NGF remains fully classical but its statistical properties reveal the relation to its quantum mechanical description. In fact the δ -dimensional faces of the NGF have generalized degrees that follow either the Fermi-Dirac, Boltzmann, or Bose-Einstein statistics depending on the flavor s and the dimensions d and δ .

Network geometry with flavor: From complexity to quantum geometry.

PubMed

Bianconi, Ginestra; Rahmede, Christoph

2016-03-01

Network geometry is attracting increasing attention because it has a wide range of applications, ranging from data mining to routing protocols in the Internet. At the same time advances in the understanding of the geometrical properties of networks are essential for further progress in quantum gravity. In network geometry, simplicial complexes describing the interaction between two or more nodes play a special role. In fact these structures can be used to discretize a geometrical d-dimensional space, and for this reason they have already been widely used in quantum gravity. Here we introduce the network geometry with flavor s=-1,0,1 (NGF) describing simplicial complexes defined in arbitrary dimension d and evolving by a nonequilibrium dynamics. The NGF can generate discrete geometries of different natures, ranging from chains and higher-dimensional manifolds to scale-free networks with small-world properties, scale-free degree distribution, and nontrivial community structure. The NGF admits as limiting cases both the Bianconi-Barabási models for complex networks, the stochastic Apollonian network, and the recently introduced model for complex quantum network manifolds. The thermodynamic properties of NGF reveal that NGF obeys a generalized area law opening a new scenario for formulating its coarse-grained limit. The structure of NGF is strongly dependent on the dimensionality d. In d=1 NGFs grow complex networks for which the preferential attachment mechanism is necessary in order to obtain a scale-free degree distribution. Instead, for NGF with dimension d>1 it is not necessary to have an explicit preferential attachment rule to generate scale-free topologies. We also show that NGF admits a quantum mechanical description in terms of associated quantum network states. Quantum network states evolve by a Markovian dynamics and a quantum network state at time t encodes all possible NGF evolutions up to time t. Interestingly the NGF remains fully classical but its statistical properties reveal the relation to its quantum mechanical description. In fact the δ-dimensional faces of the NGF have generalized degrees that follow either the Fermi-Dirac, Boltzmann, or Bose-Einstein statistics depending on the flavor s and the dimensions d and δ.

Interpenetrating and non-interpenetrating 3-dimensional coordination polymer frameworks from multiple building blocks

NASA Astrophysics Data System (ADS)

Bradshaw, Darren; Rosseinsky, Matthew J.

2005-12-01

Reaction of Co(NO3)2ṡ6H2O with the multidentate ligands benzene-1,3,5-tricarboxylate (btc) and the flexible bipyridyl ligand 1,2-bis(4-pyridyl)ethane (bpe) affords the 3-dimensional coordination polymers [Co3(btc)2(bpe)3(eg)2]ṡ(guests) 1, where eg = ethylene glycol, and [Co2(Hbtc)2(bpe)2]ṡ(bpe) 2. Both phases are comprised of infinite metal-carboxylate dimer chains, linked into 2-dimensional sheets by the bpe ligands. These sheets are further linked to adjacent sheets through covalent interactions, 1, or through hydrogen-bonding interactions, 2, to yield the 3-dimensional structures. Phase 1 exhibits solvent filled 1-dimensional pores, whereas 2 is triply-interpenetrated to form a dense solid array.

Quantitative in vivo Analyses Reveal Calcium-dependent Phosphorylation Sites and Identifies a Novel Component of the Toxoplasma Invasion Motor Complex

PubMed Central

Nebl, Thomas; Prieto, Judith Helena; Kapp, Eugene; Smith, Brian J.; Williams, Melanie J.; Yates, John R.; Cowman, Alan F.; Tonkin, Christopher J.

2011-01-01

Apicomplexan parasites depend on the invasion of host cells for survival and proliferation. Calcium-dependent signaling pathways appear to be essential for micronemal release and gliding motility, yet the target of activated kinases remains largely unknown. We have characterized calcium-dependent phosphorylation events during Toxoplasma host cell invasion. Stimulation of live tachyzoites with Ca2+-mobilizing drugs leads to phosphorylation of numerous parasite proteins, as shown by differential 2-DE display of 32[P]-labeled protein extracts. Multi-dimensional Protein Identification Technology (MudPIT) identified ∼546 phosphorylation sites on over 300 Toxoplasma proteins, including 10 sites on the actomyosin invasion motor. Using a Stable Isotope of Amino Acids in Culture (SILAC)-based quantitative LC-MS/MS analyses we monitored changes in the abundance and phosphorylation of the invasion motor complex and defined Ca2+-dependent phosphorylation patterns on three of its components - GAP45, MLC1 and MyoA. Furthermore, calcium-dependent phosphorylation of six residues across GAP45, MLC1 and MyoA is correlated with invasion motor activity. By analyzing proteins that appear to associate more strongly with the invasion motor upon calcium stimulation we have also identified a novel 15-kDa Calmodulin-like protein that likely represents the MyoA Essential Light Chain of the Toxoplasma invasion motor. This suggests that invasion motor activity could be regulated not only by phosphorylation but also by the direct binding of calcium ions to this new component. PMID:21980283

Length and temperature dependence of the mechanical properties of finite-size carbyne

NASA Astrophysics Data System (ADS)

Yang, Xueming; Huang, Yanhui; Cao, Bingyang; To, Albert C.

2017-09-01

Carbyne is an ideal one-dimensional conductor and the thinnest interconnection in an ultimate nano-device and it requires an understanding of the mechanical properties that affect device performance and reliability. Here, we report the mechanical properties of finite-size carbyne, obtained by a molecular dynamics simulation study based on the adaptive intermolecular reactive empirical bond order potential. To avoid confusion in assigning the effective cross-sectional area of carbyne, the value of the effective cross-sectional area of carbyne (4.148 Å2) was deduced via experiment and adopted in our study. Ends-constraints effects on the ultimate stress (maximum force) of the carbyne chains are investigated, revealing that the molecular dynamics simulation results agree very well with the experimental results. The ultimate strength, Young's Modulus and maximum strain of carbyne are rather sensitive to the temperature and all decrease with the temperature. Opposite tendencies of the length dependence of the overall ultimate strength and maximum strain of carbyne at room temperature and very low temperature have been found, and analyses show that this originates in the ends effect of carbyne.

Application of hierarchical equations of motion (HEOM) to time dependent quantum transport at zero and finite temperatures

NASA Astrophysics Data System (ADS)

Tian, Heng; Chen, GuanHua

2013-10-01

Going beyond the limitations of our earlier works [X. Zheng, F. Wang, C.Y. Yam, Y. Mo, G.H. Chen, Phys. Rev. B 75, 195127 (2007); X. Zheng, G.H. Chen, Y. Mo, S.K. Koo, H. Tian, C.Y. Yam, Y.J. Yan, J. Chem. Phys. 133, 114101 (2010)], we propose, in this manuscript, a new alternative approach to simulate time-dependent quantum transport phenomenon from first-principles. This new practical approach, still retaining the formal exactness of HEOM framework, does not rely on any intractable parametrization scheme and the pole structure of Fermi distribution function, thus, can seamlessly incorporated into first-principles simulation and treat transient response of an open electronic systems to an external bias voltage at both zero and finite temperatures on the equal footing. The salient feature of this approach is surveyed, and its time complexity is analysed. As a proof-of-principle of this approach, simulation of the transient current of one dimensional tight-binding chain, driven by some direct external voltages, is demonstrated.

Structures of the N47A and E109Q mutant proteins of pyruvoyl-dependent arginine decarboxylase from Methanococcus jannaschii

DOE Office of Scientific and Technical Information (OSTI.GOV)

Soriano, Erika V.; McCloskey, Diane E.; Kinsland, Cynthia

2008-04-01

The crystal structures of two arginine decarboxylase mutant proteins provide insights into the mechanisms of pyruvoyl-group formation and the decarboxylation reaction. Pyruvoyl-dependent arginine decarboxylase (PvlArgDC) catalyzes the first step of the polyamine-biosynthetic pathway in plants and some archaebacteria. The pyruvoyl group of PvlArgDC is generated by an internal autoserinolysis reaction at an absolutely conserved serine residue in the proenzyme, resulting in two polypeptide chains. Based on the native structure of PvlArgDC from Methanococcus jannaschii, the conserved residues Asn47 and Glu109 were proposed to be involved in the decarboxylation and autoprocessing reactions. N47A and E109Q mutant proteins were prepared and themore » three-dimensional structure of each protein was determined at 2.0 Å resolution. The N47A and E109Q mutant proteins showed reduced decarboxylation activity compared with the wild-type PvlArgDC. These residues may also be important for the autoprocessing reaction, which utilizes a mechanism similar to that of the decarboxylation reaction.« less

Regulation of adhesion behavior of murine macrophage using supported lipid membranes displaying tunable mannose domains

NASA Astrophysics Data System (ADS)

Kaindl, T.; Oelke, J.; Pasc, A.; Kaufmann, S.; Konovalov, O. V.; Funari, S. S.; Engel, U.; Wixforth, A.; Tanaka, M.

2010-07-01

Highly uniform, strongly correlated domains of synthetically designed lipids can be incorporated into supported lipid membranes. The systematic characterization of membranes displaying a variety of domains revealed that the equilibrium size of domains significantly depends on the length of fluorocarbon chains, which can be quantitatively interpreted within the framework of an equivalent dipole model. A mono-dispersive, narrow size distribution of the domains enables us to treat the inter-domain correlations as two-dimensional colloidal crystallization and calculate the potentials of mean force. The obtained results demonstrated that both size and inter-domain correlation can precisely be controlled by the molecular structures. By coupling α-D-mannose to lipid head groups, we studied the adhesion behavior of the murine macrophage (J774A.1) on supported membranes. Specific adhesion and spreading of macrophages showed a clear dependence on the density of functional lipids. The obtained results suggest that such synthetic lipid domains can be used as a defined platform to study how cells sense the size and distribution of functional molecules during adhesion and spreading.

Matrix product representation of the stationary state of the open zero range process

NASA Astrophysics Data System (ADS)

Bertin, Eric; Vanicat, Matthieu

2018-06-01

Many one-dimensional lattice particle models with open boundaries, like the paradigmatic asymmetric simple exclusion process (ASEP), have their stationary states represented in the form of a matrix product, with matrices that do not explicitly depend on the lattice site. In contrast, the stationary state of the open 1D zero-range process (ZRP) takes an inhomogeneous factorized form, with site-dependent probability weights. We show that in spite of the absence of correlations, the stationary state of the open ZRP can also be represented in a matrix product form, where the matrices are site-independent, non-commuting and determined from algebraic relations resulting from the master equation. We recover the known distribution of the open ZRP in two different ways: first, using an explicit representation of the matrices and boundary vectors; second, from the sole knowledge of the algebraic relations satisfied by these matrices and vectors. Finally, an interpretation of the relation between the matrix product form and the inhomogeneous factorized form is proposed within the framework of hidden Markov chains.

Size dependent nanomechanics of coil spring shaped polymer nanowires

NASA Astrophysics Data System (ADS)

Ushiba, Shota; Masui, Kyoko; Taguchi, Natsuo; Hamano, Tomoki; Kawata, Satoshi; Shoji, Satoru

2015-11-01

Direct laser writing (DLW) via two-photon polymerization (TPP) has been established as a powerful technique for fabrication and integration of nanoscale components, as it enables the production of three dimensional (3D) micro/nano objects. This technique has indeed led to numerous applications, including micro- and nanoelectromechanical systems (MEMS/NEMS), metamaterials, mechanical metamaterials, and photonic crystals. However, as the feature sizes decrease, an urgent demand has emerged to uncover the mechanics of nanosized polymer materials. Here, we fabricate coil spring shaped polymer nanowires using DLW via two-photon polymerization. We find that even the nanocoil springs follow a linear-response against applied forces, following Hooke’s law, as revealed by compression tests using an atomic force microscope. Further, the elasticity of the polymer material is found to become significantly greater as the wire radius is decreased from 550 to 350 nm. Polarized Raman spectroscopy measurements show that polymer chains are aligned in nanowires along the axis, which may be responsible for the size dependence. Our findings provide insight into the nanomechanics of polymer materials fabricated by DLW, which leads to further applications based on nanosized polymer materials.

Size dependent nanomechanics of coil spring shaped polymer nanowires.

PubMed

Ushiba, Shota; Masui, Kyoko; Taguchi, Natsuo; Hamano, Tomoki; Kawata, Satoshi; Shoji, Satoru

2015-11-27

Direct laser writing (DLW) via two-photon polymerization (TPP) has been established as a powerful technique for fabrication and integration of nanoscale components, as it enables the production of three dimensional (3D) micro/nano objects. This technique has indeed led to numerous applications, including micro- and nanoelectromechanical systems (MEMS/NEMS), metamaterials, mechanical metamaterials, and photonic crystals. However, as the feature sizes decrease, an urgent demand has emerged to uncover the mechanics of nanosized polymer materials. Here, we fabricate coil spring shaped polymer nanowires using DLW via two-photon polymerization. We find that even the nanocoil springs follow a linear-response against applied forces, following Hooke's law, as revealed by compression tests using an atomic force microscope. Further, the elasticity of the polymer material is found to become significantly greater as the wire radius is decreased from 550 to 350 nm. Polarized Raman spectroscopy measurements show that polymer chains are aligned in nanowires along the axis, which may be responsible for the size dependence. Our findings provide insight into the nanomechanics of polymer materials fabricated by DLW, which leads to further applications based on nanosized polymer materials.

First Experimental Realization of the Dirac Oscillator

NASA Astrophysics Data System (ADS)

Franco-Villafañe, J. A.; Sadurní, E.; Barkhofen, S.; Kuhl, U.; Mortessagne, F.; Seligman, T. H.

2013-10-01

We present the first experimental microwave realization of the one-dimensional Dirac oscillator, a paradigm in exactly solvable relativistic systems. The experiment relies on a relation of the Dirac oscillator to a corresponding tight-binding system. This tight-binding system is implemented as a microwave system by a chain of coupled dielectric disks, where the coupling is evanescent and can be adjusted appropriately. The resonances of the finite microwave system yield the spectrum of the one-dimensional Dirac oscillator with and without a mass term. The flexibility of the experimental setup allows the implementation of other one-dimensional Dirac-type equations.

Semiclassical description of resonance-assisted tunneling in one-dimensional integrable models

NASA Astrophysics Data System (ADS)

Le Deunff, Jérémy; Mouchet, Amaury; Schlagheck, Peter

2013-10-01

Resonance-assisted tunneling is investigated within the framework of one-dimensional integrable systems. We present a systematic recipe, based on Hamiltonian normal forms, to construct one-dimensional integrable models that exhibit resonance island chain structures with accurately controlled sizes and positions of the islands. Using complex classical trajectories that evolve along suitably defined paths in the complex time domain, we construct a semiclassical theory of the resonance-assisted tunneling process. This semiclassical approach yields a compact analytical expression for tunnelling-induced level splittings which is found to be in very good agreement with the exact splittings obtained through numerical diagonalization.

State-transfer simulation in integrated waveguide circuits

NASA Astrophysics Data System (ADS)

Latmiral, L.; Di Franco, C.; Mennea, P. L.; Kim, M. S.

2015-08-01

Spin-chain models have been widely studied in terms of quantum information processes, for instance for the faithful transmission of quantum states. Here, we investigate the limitations of mapping this process to an equivalent one through a bosonic chain. In particular, we keep in mind experimental implementations, which the progress in integrated waveguide circuits could make possible in the very near future. We consider the feasibility of exploiting the higher dimensionality of the Hilbert space of the chain elements for the transmission of a larger amount of information, and the effects of unwanted excitations during the process. Finally, we exploit the information-flux method to provide bounds to the transfer fidelity.

On Substrate for Atomic Chain Electronics

NASA Technical Reports Server (NTRS)

Yamada, Toshishige; Bauschlicher, Charles W., Jr.; Partridge, Harry; Saini, Subhash (Technical Monitor)

1998-01-01

A substrate for future atomic chain electronics, where adatoms are placed at designated positions and form atomically precise device components, is studied theoretically. The substrate has to serve as a two-dimensional template for adatom mounting with a reasonable confinement barrier and also provide electronic isolation, preventing unwanted coupling between independent adatom structures. However, the two requirements conflict. For excellent electronic isolation, we may seek adatom confinement via van der Waals interaction without chemical bonding to the substrate atoms, but the confinement turns out to be very weak and hence unsatisfactory. An alternative chemical bonding scheme with excellent structural strength is examined, but even fundamental adatom chain properties such as whether chains are semiconducting or metallic are strongly influenced by the nature of the chemical bonding, and electronic isolation is not always achieved. Conditions for obtaining semiconducting chains with well-localized surface-modes, leading to good isolation, are clarified and discussed.

Synthesis, Crystal Structure, and Magnetic Properties of the Linear-Chain Cobalt Oxide Sr 5Pb 3CoO 12

NASA Astrophysics Data System (ADS)

Yamaura, K.; Huang, Q.; Takayama-Muromachi, E.

2002-02-01

The novel spin-chain cobalt oxide Sr5Pb3CoO12 [Poverline6×2m, a=10.1093(2) Å and c=3.562 51(9) Å at 295 K] is reported. A polycrystalline sample of the compound was studied by neutron diffraction (at 6 and 295 K) and magnetic susceptibility measurements (5 to 390 K). The cobalt oxide was found to be analogous to the copper oxide Sr5Pb3CuO12, which is comprised of magnetic-linear chains at an interchain distance of 10 Å. Although the cobalt oxide chains (μeff of 3.64 μB per Co) are substantially antiferromagnetic (θW=-38.8 K), neither low-dimensional magnetism nor long-range ordering has been found; a local-structure disorder in the chains might have an impact on the magnetism. This compound is highly electrically insulating.

Polymer deformation in Brownian ratchets: theory and molecular dynamics simulations.

PubMed

Kenward, Martin; Slater, Gary W

2008-11-01

We examine polymers in the presence of an applied asymmetric sawtooth (ratchet) potential which is periodically switched on and off, using molecular dynamics (MD) simulations with an explicit Lennard-Jones solvent. We show that the distribution of the center of mass for a polymer in a ratchet is relatively wide for potential well depths U0 on the order of several kBT. The application of the ratchet potential also deforms the polymer chains. With increasing U0 the Flory exponent varies from that for a free three-dimensional (3D) chain, nu=35 (U0=0), to that corresponding to a 2D compressed (pancake-shaped) polymer with a value of nu=34 for moderate U0. This has the added effect of decreasing a polymer's diffusion coefficient from its 3D value D3D to that of a pancaked-shaped polymer moving parallel to its minor axis D2D. The result is that a polymer then has a time-dependent diffusion coefficient D(t) during the ratchet off time. We further show that this suggests a different method to operate a ratchet, where the off time of the ratchet, toff, is defined in terms of the relaxation time of the polymer, tauR. We also derive a modified version of the Bader ratchet model [Bader, Proc. Natl. Acad. Sci. U.S.A. 96, 13165 (1999)] which accounts for this deformation and we present a simple expression to describe the time dependent diffusion coefficient D(t). Using this model we then illustrate that polymer deformation can be used to modulate polymer migration in a ratchet potential.

Metastable Distributions of Markov Chains with Rare Transitions

NASA Astrophysics Data System (ADS)

Freidlin, M.; Koralov, L.

2017-06-01

In this paper we consider Markov chains X^\\varepsilon _t with transition rates that depend on a small parameter \\varepsilon . We are interested in the long time behavior of X^\\varepsilon _t at various \\varepsilon -dependent time scales t = t(\\varepsilon ). The asymptotic behavior depends on how the point (1/\\varepsilon , t(\\varepsilon )) approaches infinity. We introduce a general notion of complete asymptotic regularity (a certain asymptotic relation between the ratios of transition rates), which ensures the existence of the metastable distribution for each initial point and a given time scale t(\\varepsilon ). The technique of i-graphs allows one to describe the metastable distribution explicitly. The result may be viewed as a generalization of the ergodic theorem to the case of parameter-dependent Markov chains.

Topological edge states and impurities: Manifestation in the local static and dynamical characteristics of dimerized quantum chains

NASA Astrophysics Data System (ADS)

Zvyagin, A. A.

2018-04-01

Based on the results of exact analytic calculations, we show that topological edge states and impurities in quantum dimerized chains manifest themselves in various local static and dynamical characteristics, which can be measured in experiments. In particular, topological edge states can be observed in the magnetic field behavior of the local magnetization or magnetic susceptibility of dimerized spin chains as jumps (for the magnetization) and features (for the static susceptibility) at zero field. In contrast, impurities reveal themselves in similar jumps and features, however, at nonzero values of the critical field. We also show that dynamical characteristics of dimerized quantum chains also manifest the features, related to the topological edge states and impurities. Those features, as a rule, can be seen more sharply than the manifestation of bulk extended states in, e.g., the dynamical local susceptibility. Such peculiarities can be observed in one-dimensional dimerized spin chains, e.g., in NMR experiments, or in various realizations of quantum dimerized chains in optical experiments.

Step Density Profiles in Localized Chains

NASA Astrophysics Data System (ADS)

De Roeck, Wojciech; Dhar, Abhishek; Huveneers, François; Schütz, Marius

2017-06-01

We consider two types of strongly disordered one-dimensional Hamiltonian systems coupled to baths (energy or particle reservoirs) at the boundaries: strongly disordered quantum spin chains and disordered classical harmonic oscillators. These systems are believed to exhibit localization, implying in particular that the conductivity decays exponentially in the chain length L. We ask however for the profile of the (very slowly) transported quantity in the steady state. We find that this profile is a step-function, jumping in the middle of the chain from the value set by the left bath to the value set by the right bath. This is confirmed by numerics on a disordered quantum spin chain of 9 spins and on much longer chains of harmonic oscillators. From theoretical arguments, we find that the width of the step grows not faster than √{L}, and we confirm this numerically for harmonic oscillators. In this case, we also observe a drastic breakdown of local equilibrium at the step, resulting in a heavily oscillating temperature profile.

catena-Poly[[[4,6-bis-(2-pyrid-yl)-1,3,5-triazin-2-olato]copper(II)]-μ-chlorido].

PubMed

Cao, Man-Li

2011-06-01

The title compound, [Cu(C(13)H(8)N(5)O)Cl](n), has a chain structure parallel to [100] with Cu(2+) cations in a trigonal-bipyramidal coordination environment. The ligand adopts a tridentate tripyridyl coordination mode and a chloride ion acts as a bridge. The chains are linked via weak C-H⋯O and C-H⋯Cl hydrogen bonds into a three-dimensional supra-molecular network.

Crystal Structure and Characterization of Ba 2V 3O 9: A Vanadyl(IV) Vanadate Containing Rutile-like Chains of VO 6Octahedra

NASA Astrophysics Data System (ADS)

Dhaussy, Anne-Claire; Abraham, Francis; Mentre, Olivier; Steinfink, Hugo

1996-11-01

The crystal structure of Ba2V3O9has been determined and refined to finalRandRwvalues of 0.025 and 0.028 from 1562 independent single crystal reflections. It crystallizes in the space groupP21/mwitha= 9.302(1) Å,b= 5.969(1) Å,c= 8.118(1) Å, and β = 113.96 (1)°. The structure consists of one-dimensional rutile-type chains of edge-sharing VO6octahedra parallel to thebaxis. The VO4tetrahedra share corners with VO6octahedra of a single rutile-type chain to form one-dimensional [V3O9]4-∞columns which are held together by Ba2+ions. In this mixed valence compound V4+and V5+ions are distributed in an ordered way in octahedra and tetrahedra, respectively. In the almost perfect O6octahedron the vanadium atom is off-center so that it forms a short vanadyl V_dbO bond of 1.686(3) Å, typical of a V4+ion. This compound is a barium vanadyl vanadate Ba2(VO)(VO4)2. It is the first example of isolated rutile-type chains found with V4+ions. Magnetic susceptibility measurements show that this phase is an antiferromagnet withTN≅ 58 K. At about 20 K magnetic anisotropy causes a canted spin arrangement.

Higher-dimensional Wannier functions of multiparameter Hamiltonians

NASA Astrophysics Data System (ADS)

Hanke, Jan-Philipp; Freimuth, Frank; Blügel, Stefan; Mokrousov, Yuriy

2015-05-01

When using Wannier functions to study the electronic structure of multiparameter Hamiltonians H(k ,λ ) carrying a dependence on crystal momentum k and an additional periodic parameter λ , one usually constructs several sets of Wannier functions for a set of values of λ . We present the concept of higher-dimensional Wannier functions (HDWFs), which provide a minimal and accurate description of the electronic structure of multiparameter Hamiltonians based on a single set of HDWFs. The obstacle of nonorthogonality of Bloch functions at different λ is overcome by introducing an auxiliary real space, which is reciprocal to the parameter λ . We derive a generalized interpolation scheme and emphasize the essential conceptual and computational simplifications in using the formalism, for instance, in the evaluation of linear response coefficients. We further implement the necessary machinery to construct HDWFs from ab initio within the full potential linearized augmented plane-wave method (FLAPW). We apply our implementation to accurately interpolate the Hamiltonian of a one-dimensional magnetic chain of Mn atoms in two important cases of λ : (i) the spin-spiral vector q and (ii) the direction of the ferromagnetic magnetization m ̂. Using the generalized interpolation of the energy, we extract the corresponding values of magnetocrystalline anisotropy energy, Heisenberg exchange constants, and spin stiffness, which compare very well with the values obtained from direct first principles calculations. For toy models we demonstrate that the method of HDWFs can also be used in applications such as the virtual crystal approximation, ferroelectric polarization, and spin torques.

Molecular deformation and stress-strain behavior of poly(bisphenol-A-diphenyl sulfone)

NASA Technical Reports Server (NTRS)

Hong, S.-D.; Chung, S. Y.; Fedors, R. F.

1983-01-01

The strain-birefringence response of poly(bisphenol-A-diphenyl sulfone) is found to be independent of temperature at temperatures below -100 C; at higher temperatures, the response becomes slightly dependent on temperature, with lower birefringence seen at higher temperatures. The stress-strain behavior and the stress-birefringence response both depend on temperature over the entire testing temperature range (-179 C to 150 C) studied; this dependence, however, is not pronounced. The evidence is seen as suggesting that the polymer molecules respond to deformation by undergoing conformational rearrangements; the mode of the molecular deformation remains unchanged for temperatures of -100 C or lower. At higher temperatures, the average length of the chain segments involved in the rearrangement increases. The stress-strain response is attributed mainly to chain orientation. The entropic contribution deriving from chain orientation at temperatures below -100 C is still substantial. The modest temperature dependence of the stress-strain response suggests that the energy barriers for the chain segments involved in the rearrangement are relatively low.

Mediation of acetylcholine and substance P induced contractions by myosin light chain phosphorylation in feline colonic smooth muscle.

PubMed

Washabau, Robert J; Holt, David E; Brockman, Daniel J

2002-05-01

To determine the role of myosin light chain phosphorylation in feline colonic smooth muscle contraction. Colonic tissue was obtained from eight 12- to 24-month-old cats. Colonic longitudinal smooth muscle strips were attached to isometric force transducers for measurements of isometric stress. Myosin light chain phosphorylation was determined by isoelectric focusing and sodium dodecyl sulfate-polyacrylamide gel electrophoresis. Stress and phosphorylation were determined following stimulation with ACh or SP, in the absence or presence of a calmodulin antagonist (W-7; 0.1 to 1.0 mM), myosin light chain kinase inhibitor (ML-9; 1 to 10 microM), or extracellular calcium free solutions. Unstimulated longitudinal colonic smooth muscle contained low amounts (6.9+/-3.2%) of phosphorylated myosin light chain. Phosphorylation of the myosin light chains was dose and time dependent with maximal values of 58.5% at 30 seconds of stimulation with 100 microM Ach and 60.2% at 45 seconds of stimulation with 100 nM SP Active isometric stress development closely paralleled phosphorylation of the myosin light chains in ACh- or SP-stimulated muscle. W-7 and ML-9 dose dependently inhibited myosin light chain phosphorylation and isometric stress development associated with ACh or SP stimulation. Removal of extracellular calcium inhibited myosin light chain phosphorylation and isometric stress development in ACh-stimulated smooth muscle. Feline longitudinal colonic smooth muscle contraction is calcium-, calmodulin-, and myosin light chain kinase-dependent. Myosin light chain phosphorylation is necessary for the initiation of contraction in feline longitudinal colonic smooth muscle. These findings may prove useful in determining the biochemical and molecular defects that accompany feline colonic motility disorders.

One-dimensional Cu(II) coordination polymers containing C2h-symmetric 1,1':4',1''-terphenyl-3,3'-dicarboxylate linkers.

PubMed

Kim, Hyun Chul; Gu, Ja Min; Huh, Seong; Yo, Chul Hyun; Kim, Youngmee

2015-10-01

Two new one-dimensional Cu(II) coordination polymers (CPs) containing the C2h-symmetric terphenyl-based dicarboxylate linker 1,1':4',1''-terphenyl-3,3'-dicarboxylate (3,3'-TPDC), namely catena-poly[[bis(dimethylamine-κN)copper(II)]-μ-1,1':4',1''-terphenyl-3,3'-dicarboxylato-κ(4)O,O':O'':O'''] monohydrate], {[Cu(C20H12O4)(C2H7N)2]·H2O}n, (I), and catena-poly[[aquabis(dimethylamine-κN)copper(II)]-μ-1,1':4',1''-terphenyl-3,3'-dicarboxylato-κ(2)O(3):O(3')] monohydrate], {[Cu(C20H12O4)(C2H7N)2(H2O)]·H2O}n, (II), were both obtained from two different methods of preparation: one reaction was performed in the presence of 1,4-diazabicyclo[2.2.2]octane (DABCO) as a potential pillar ligand and the other was carried out in the absence of the DABCO pillar. Both reactions afforded crystals of different colours, i.e. violet plates for (I) and blue needles for (II), both of which were analysed by X-ray crystallography. The 3,3'-TPDC bridging ligands coordinate the Cu(II) ions in asymmetric chelating modes in (I) and in monodenate binding modes in (II), forming one-dimensional chains in each case. Both coordination polymers contain two coordinated dimethylamine ligands in mutually trans positions, and there is an additional aqua ligand in (II). The solvent water molecules are involved in hydrogen bonds between the one-dimensional coordination polymer chains, forming a two-dimensional network in (I) and a three-dimensional network in (II).

Low-dimensional quantum magnetism in Cu (NCS) 2: A molecular framework material

NASA Astrophysics Data System (ADS)

Cliffe, Matthew J.; Lee, Jeongjae; Paddison, Joseph A. M.; Schott, Sam; Mukherjee, Paromita; Gaultois, Michael W.; Manuel, Pascal; Sirringhaus, Henning; Dutton, Siân E.; Grey, Clare P.

2018-04-01

Low-dimensional magnetic materials with spin-1/2 moments can host a range of exotic magnetic phenomena due to the intrinsic importance of quantum fluctuations to their behavior. Here, we report the structure, magnetic structure, and magnetic properties of copper ii thiocyanate, Cu(NCS ) 2, a one-dimensional coordination polymer which displays low-dimensional quantum magnetism. Magnetic susceptibility, electron paramagnetic resonance spectroscopy, 13C magic-angle spinning nuclear magnetic resonance spectroscopy, and density functional theory investigations indicate that Cu(NCS ) 2 behaves as a two-dimensional array of weakly coupled antiferromagnetic spin chains [J2=133 (1 ) K , α =J1/J2=0.08 ] . Powder neutron-diffraction measurements confirm that Cu(NCS ) 2 orders as a commensurate antiferromagnet below TN=12 K , with a strongly reduced ordered moment (0.3 μB ) due to quantum fluctuations.

Bose-Einstein condensation in chains with power-law hoppings: Exact mapping on the critical behavior in d-dimensional regular lattices.

PubMed

Dias, W S; Bertrand, D; Lyra, M L

2017-06-01

Recent experimental progress on the realization of quantum systems with highly controllable long-range interactions has impelled the study of quantum phase transitions in low-dimensional systems with power-law couplings. Long-range couplings mimic higher-dimensional effects in several physical contexts. Here, we provide the exact relation between the spectral dimension d at the band bottom and the exponent α that tunes the range of power-law hoppings of a one-dimensional ideal lattice Bose gas. We also develop a finite-size scaling analysis to obtain some relevant critical exponents and the critical temperature of the BEC transition. In particular, an irrelevant dangerous scaling field has to be taken into account when the hopping range is sufficiently large to make the effective dimensionality d>4.

Bose-Einstein condensation in chains with power-law hoppings: Exact mapping on the critical behavior in d -dimensional regular lattices

NASA Astrophysics Data System (ADS)

Dias, W. S.; Bertrand, D.; Lyra, M. L.

2017-06-01

Recent experimental progress on the realization of quantum systems with highly controllable long-range interactions has impelled the study of quantum phase transitions in low-dimensional systems with power-law couplings. Long-range couplings mimic higher-dimensional effects in several physical contexts. Here, we provide the exact relation between the spectral dimension d at the band bottom and the exponent α that tunes the range of power-law hoppings of a one-dimensional ideal lattice Bose gas. We also develop a finite-size scaling analysis to obtain some relevant critical exponents and the critical temperature of the BEC transition. In particular, an irrelevant dangerous scaling field has to be taken into account when the hopping range is sufficiently large to make the effective dimensionality d >4 .

Emergent reduced dimensionality by vertex frustration in artificial spin ice

NASA Astrophysics Data System (ADS)

Gilbert, Ian; Lao, Yuyang; Carrasquillo, Isaac; O'Brien, Liam; Watts, Justin D.; Manno, Michael; Leighton, Chris; Scholl, Andreas; Nisoli, Cristiano; Schiffer, Peter

2016-02-01

Reducing the dimensionality of a physical system can have a profound effect on its properties, as in the ordering of low-dimensional magnetic materials, phonon dispersion in mercury chain salts, sliding phases, and the electronic states of graphene. Here we explore the emergence of quasi-one-dimensional behaviour in two-dimensional artificial spin ice, a class of lithographically fabricated nanomagnet arrays used to study geometrical frustration. We extend the implementation of artificial spin ice by fabricating a new array geometry, the so-called tetris lattice. We demonstrate that the ground state of the tetris lattice consists of alternating ordered and disordered bands of nanomagnetic moments. The disordered bands can be mapped onto an emergent thermal one-dimensional Ising model. Furthermore, we show that the level of degeneracy associated with these bands dictates the susceptibility of island moments to thermally induced reversals, thus establishing that vertex frustration can reduce the relevant dimensionality of physical behaviour in a magnetic system.

Emergent reduced dimensionality by vertex frustration in artificial spin ice

DOE PAGES

Gilbert, Ian; Lao, Yuyang; Carrasquillo, Isaac; ...

2015-10-26

Reducing the dimensionality of a physical system can have a profound effect on its properties, as in the ordering of low-dimensional magnetic materials, phonon dispersion in mercury chain salts, sliding phases, and the electronic states of graphene. Here we explore the emergence of quasi-one-dimensional behaviour in two-dimensional artificial spin ice, a class of lithographically fabricated nanomagnet arrays used to study geometrical frustration. We extend the implementation of artificial spin ice by fabricating a new array geometry, the so-called tetris lattice. We demonstrate that the ground state of the tetris lattice consists of alternating ordered and disordered bands of nanomagnetic moments.more » The disordered bands can be mapped onto an emergent thermal one-dimensional Ising model. Furthermore, we show that the level of degeneracy associated with these bands dictates the susceptibility of island moments to thermally induced reversals, thus establishing that vertex frustration can reduce the relevant dimensionality of physical behaviour in a magnetic system.« less

Inter- and Intra-Dimensional Dependencies in Implicit Phonotactic Learning

ERIC Educational Resources Information Center

Moreton, Elliott

2012-01-01

Is phonological learning subject to the same inductive biases as learning in other domains? Previous studies of non-linguistic learning found that intra-dimensional dependencies (between two instances of the same feature) were learned more easily than inter-dimensional ones. This study compares implicit learning of intra- and inter-dimensional…

Bayesian analysis of spatially-dependent functional responses with spatially-dependent multi-dimensional functional predictors

USDA-ARS?s Scientific Manuscript database

Recent advances in technology have led to the collection of high-dimensional data not previously encountered in many scientific environments. As a result, scientists are often faced with the challenging task of including these high-dimensional data into statistical models. For example, data from sen...

Transport in simple networks described by an integrable discrete nonlinear Schrödinger equation.

PubMed

Nakamura, K; Sobirov, Z A; Matrasulov, D U; Sawada, S

2011-08-01

We elucidate the case in which the Ablowitz-Ladik (AL)-type discrete nonlinear Schrödinger equation (NLSE) on simple networks (e.g., star graphs and tree graphs) becomes completely integrable just as in the case of a simple one-dimensional (1D) discrete chain. The strength of cubic nonlinearity is different from bond to bond, and networks are assumed to have at least two semi-infinite bonds with one of them working as an incoming bond. The present work is a nontrivial extension of our preceding one [Sobirov et al., Phys. Rev. E 81, 066602 (2010)] on the continuum NLSE to the discrete case. We find (1) the solution on each bond is a part of the universal (bond-independent) AL soliton solution on the 1D discrete chain, but it is multiplied by the inverse of the square root of bond-dependent nonlinearity; (2) nonlinearities at individual bonds around each vertex must satisfy a sum rule; and (3) under findings 1 and 2, there exist an infinite number of constants of motion. As a practical issue, with the use of an AL soliton injected through the incoming bond, we obtain transmission probabilities inversely proportional to the strength of nonlinearity on the outgoing bonds.

The role of solitons in charge and energy transfer in 1D molecular chains

NASA Astrophysics Data System (ADS)

Ivić , Zoran

1998-03-01

The idea that polarons and solitons could play the crucial role in the transport processes in biological structures, has been critically reexamined on the basis of the general theory of self-trapping phenomena. The criteria which enable one to determine conditions for the existence and stability of polarons and solitons and to determine their character, in dependence of the values of the basic physical parameters of the system, were formulated. Validity of the so-called Davydov's soliton model was discussed on the basis of these criteria. It was found that the original Davydov's proposal, based upon the idea of the soliton creation due to the single excitation (particle, vibron, etc.) self-trapping, cannot explain the intramolecular energy transfer in α-helix and acetanilide. However, Davydov theory is flexible enough to describe the single electron transfer in some systems (α-helix and acetanilide for example). In the many-particle systems, dressing effect, due to the quantum nature of phonons, may cause the creation of the bound states of the several excitons in the molecular chain. The possibility of creation of the soliton states of this type is discussed for the simple Fröhlich's one-dimensional model. The regions of the system parameter space where different mechanisms dominate the behaviour of such entities are characterized.

Confinement and controlling the effective compressive stiffness of carbyne

NASA Astrophysics Data System (ADS)

Kocsis, Ashley J.; Aditya Reddy Yedama, Neta; Cranford, Steven W.

2014-08-01

Carbyne is a one-dimensional chain of carbon atoms, consisting of repeating sp-hybridized groups, thereby representing a minimalist molecular rod or chain. While exhibiting exemplary mechanical properties in tension (a 1D modulus on the order of 313 nN and a strength on the order of 11 nN), its use as a structural component at the molecular scale is limited due to its relative weakness in compression and the immediate onset of buckling under load. To circumvent this effect, here, we probe the effect of confinement to enhance the mechanical behavior of carbyne chains in compression. Through full atomistic molecular dynamics, we characterize the mechanical properties of a free (unconfined chain) and explore the effect of confinement radius (R), free chain length (L) and temperature (T) on the effective compressive stiffness of carbyne chains and demonstrate that the stiffness can be tuned over an order of magnitude (from approximately 0.54 kcal mol-1 Å2 to 46 kcal mol-1 Å2) by geometric control. Confinement may inherently stabilize the chains, potentially providing a platform for the synthesis of extraordinarily long chains (tens of nanometers) with variable compressive response.

Assembly of Triblock Amphiphilic Peptides into One-Dimensional Aggregates and Network Formation.

PubMed

Ozgur, Beytullah; Sayar, Mehmet

2016-10-06

Peptide assembly plays a key role in both neurological diseases and development of novel biomaterials with well-defined nanostructures. Synthetic model peptides provide a unique platform to explore the role of intermolecular interactions in the assembly process. A triblock peptide architecture designed by the Hartgerink group is a versatile system which relies on Coulomb interactions, hydrogen bonding, and hydrophobicity to guide these peptides' assembly at three different length scales: β-sheets, double-wall ribbon-like aggregates, and finally a highly porous network structure which can support gels with ≤1% by weight peptide concentration. In this study, by using molecular dynamics simulations of a structure based implicit solvent coarse grained model, we analyzed this hierarchical assembly process. Parametrization of our CG model is based on multiple-state points from atomistic simulations, which enables this model to represent the conformational adaptability of the triblock peptide molecule based on the surrounding medium. Our results indicate that emergence of the double-wall β-sheet packing mechanism, proposed in light of the experimental evidence, strongly depends on the subtle balance of the intermolecular forces. We demonstrate that, even though backbone hydrogen bonding dominates the early nucleation stages, depending on the strength of the hydrophobic and Coulomb forces, alternative structures such as zero-dimensional aggregates with two β-sheets oriented orthogonally (which we refer to as a cross-packed structure) and β-sheets with misoriented hydrophobic side chains are also feasible. We discuss the implications of these competing structures for the three different length scales of assembly by systematically investigating the influence of density, counterion valency, and hydrophobicity.

Aqua­{6,6′-dimeth­oxy-2,2′-[ethane-1,2-diylbis(nitrilo­methyl­idyne)]diphenolato}nickel(II)

PubMed Central

Guo, Zhenghua; Li, Lianzhi; Xu, Tao; Li, Jinghong; Wang, Daqi

2009-01-01

The title complex, [Ni(C18H18N2O4)(H2O)], lies on a mirror plane with the NiII ion coordinated by two N and two O atoms of a tetra­dentate Schiff base ligand and one water O atom in a distorted square-pyramidal enviroment. The –CH2–CH2– group of the ligand is disordered equally over two sites about the mirror plane. The dihedral angle between the mean planes of the two symmetry-related chelate rings is 37.16 (6)°. In the crystal structure, inter­molecular O—H⋯O hydrogen bonds link complex mol­ecules into one-dimensional chains along [100] and these chains are linked, in turn, by very weak inter­molecular C—H⋯O hydrogen bonds into a two-dimensional network. PMID:21577698

Renormalized charge in a two-dimensional model of colloidal suspension from hypernetted chain approach.

PubMed

Camargo, Manuel; Téllez, Gabriel

2008-04-07

The renormalized charge of a simple two-dimensional model of colloidal suspension was determined by solving the hypernetted chain approximation and Ornstein-Zernike equations. At the infinite dilution limit, the asymptotic behavior of the correlation functions is used to define the effective interactions between the components of the system and these effective interactions were compared to those derived from the Poisson-Boltzmann theory. The results we obtained show that, in contrast to the mean-field theory, the renormalized charge does not saturate, but exhibits a maximum value and then decays monotonically as the bare charge increases. The results also suggest that beyond the counterion layer near to the macroion surface, the ionic cloud is not a diffuse layer which can be handled by means of the linearized theory, as the two-state model claims, but a more complex structure is settled by the correlations between microions.

Superconductivity in Ta3Pd3Te14 with quasi-one-dimensional PdTe2 chains.

PubMed

Jiao, Wen-He; He, Lan-Po; Liu, Yi; Xu, Xiao-Feng; Li, Yu-Ke; Zhang, Chu-Hang; Zhou, Nan; Xu, Zhu-An; Li, Shi-Yan; Cao, Guang-Han

2016-02-15

We report bulk superconductivity at 1.0 K in a low-dimensional ternary telluride Ta3Pd3Te14 containing edge-sharing PdTe2 chains along crystallographic b axis, similar to the recently discovered superconductor Ta4Pd3Te16. The electronic heat capacity data show an obvious anomaly at the transition temperature, which indicates bulk superconductivity. The specific-heat jump is ΔC/(γ(n)T(c)) ≈ 1.35, suggesting a weak coupling scenario. By measuring the low-temperature thermal conductivity, we conclude that Ta3Pd3Te14 is very likely a dirty s-wave superconductor. The emergence of superconductivity in Ta3Pd3Te14 with a lower T(c), compared to that of Ta4Pd3Te16, may be attributed to the lower density of states.

dl-Asparaginium nitrate

PubMed Central

Moussa Slimane, Nabila; Cherouana, Aouatef; Bendjeddou, Lamia; Dahaoui, Slimane; Lecomte, Claude

2009-01-01

In the title compound, C4H9N2O3 +·NO3 −, alternatively called (1RS)-2-carbamoyl-1-carboxy­ethanaminium nitrate, the asymmetric unit comprises one asparaginium cation and one nitrate anion. The strongest cation–cation O—H⋯O hydrogen bond in the structure, together with other strong cation–cation N—H⋯O hydrogen bonds, generates a succession of infinite chains of R 2 2(8) rings along the b axis. Additional cation–cation C—H⋯O hydrogen bonds link these chains into two-dimensional layers formed by alternating R 4 4(24) and R 4 2(12) rings. Connections between these layers are provided by the strong cation–anion N—H⋯O hydrogen bonds, as well as by one weak C—H⋯O inter­action, thus forming a three-dimensional network. Some of the cation–anion N—H⋯O hydrogen bonds are bifurcated of the type D—H⋯(A 1,A 2). PMID:21577586

Local stability of a five dimensional food chain model in the ocean

NASA Astrophysics Data System (ADS)

Kusumawinahyu, W. M.; Hidayatulloh, M. R.

2014-02-01

This paper discuss a food chain model on a microbiology ecosystem in the ocean, where predation process occurs. Four population growth rates are discussed, namely bacteria, phytoplankton, zooplankton, and protozoa growth rate. When the growth of nutrient density is also considered, the model is governed by a five dimensional dynamical system. The system considered in this paper is a modification of a model proposed by Hadley and Forbes [1], by taking Holling Type I as the functional response. For sake of simplicity, the model needs to be scaled. Dynamical behavior, such as existence condition of equilibrium points and their local stability are addressed. There are eight equilibrium points, where two of them exist under certain conditions. Three equilibrium points are unstable, while two points stable under certain conditions and the other three points are stable if the Ruth-Hurwitz criteria are satisfied. Numerical simulations are carried out to illustrate analytical findings.

Real time markerless motion tracking using linked kinematic chains

DOEpatents

Luck, Jason P [Arvada, CO; Small, Daniel E [Albuquerque, NM

2007-08-14

A markerless method is described for tracking the motion of subjects in a three dimensional environment using a model based on linked kinematic chains. The invention is suitable for tracking robotic, animal or human subjects in real-time using a single computer with inexpensive video equipment, and does not require the use of markers or specialized clothing. A simple model of rigid linked segments is constructed of the subject and tracked using three dimensional volumetric data collected by a multiple camera video imaging system. A physics based method is then used to compute forces to align the model with subsequent volumetric data sets in real-time. The method is able to handle occlusion of segments and accommodates joint limits, velocity constraints, and collision constraints and provides for error recovery. The method further provides for elimination of singularities in Jacobian based calculations, which has been problematic in alternative methods.

The vertical growth of MoS2 layers at the initial stage of CVD from first-principles

NASA Astrophysics Data System (ADS)

Xue, Xiong-Xiong; Feng, Yexin; Chen, Keqiu; Zhang, Lixin

2018-04-01

Chemical vapor deposition (CVD) is the highly preferred method for mass production of transition metal dichalcogenide (TMD) layers, yet the atomic-scale knowledge is still lacking about the nucleation and growth. In this study, by using first-principles calculations, we show that, on Au(111) surface, one-dimensional (1D) MoxSy chains are first formed by coalescing of smaller feeding species and are energetically favored at the early stage of nucleation. Two-dimensional (2D) layers can be stabilized only after the number of Mo atoms exceeds ˜12. A vertical growth mode is revealed which accomplishes the structural transformation from the 1D chains to the 2D layers for the clusters while growing. The competition between intralayer and interlayer interactions is the key. These findings serve as new insights for better understanding the atomistic mechanism of the nucleation and growth of TMDs on the surface.

One-dimensional Ising model with multispin interactions

NASA Astrophysics Data System (ADS)

Turban, Loïc

2016-09-01

We study the spin-1/2 Ising chain with multispin interactions K involving the product of m successive spins, for general values of m. Using a change of spin variables the zero-field partition function of a finite chain is obtained for free and periodic boundary conditions and we calculate the two-spin correlation function. When placed in an external field H the system is shown to be self-dual. Using another change of spin variables the one-dimensional Ising model with multispin interactions in a field is mapped onto a zero-field rectangular Ising model with first-neighbour interactions K and H. The 2D system, with size m × N/m, has the topology of a cylinder with helical BC. In the thermodynamic limit N/m\\to ∞ , m\\to ∞ , a 2D critical singularity develops on the self-duality line, \\sinh 2K\\sinh 2H=1.

Improved stability of a metallic state in benzothienobenzothiophene-based molecular conductors: an effective increase of dimensionality with hydrogen bonds.

PubMed

Higashino, Toshiki; Ueda, Akira; Yoshida, Junya; Mori, Hatsumi

2017-03-25

A dihydroxy-substituted benzothienobenzothiophene, BTBT(OH) 2 , was synthesized, and its charge-transfer (CT) salt, β-[BTBT(OH) 2 ] 2 ClO 4 , was successfully obtained. Thanks to the introduced hydroxy groups, a hydrogen-bonded chain structure connecting the BTBT molecules and counter anions was formed in the CT salt, which effectively increases the dimensionality of the electronic structure and consequently leads to a stable metallic state.

catena-Poly[[[4,6-bis­(2-pyrid­yl)-1,3,5-triazin-2-olato]copper(II)]-μ-chlorido

PubMed Central

Cao, Man-Li

2011-01-01

The title compound, [Cu(C13H8N5O)Cl]n, has a chain structure parallel to [100] with Cu2+ cations in a trigonal–bipyramidal coordination environment. The ligand adopts a tridentate tripyridyl coordination mode and a chloride ion acts as a bridge. The chains are linked via weak C—H⋯O and C—H⋯Cl hydrogen bonds into a three-dimensional supra­molecular network. PMID:21754632

Chain and ladder models with two-body interactions and analytical ground states

NASA Astrophysics Data System (ADS)

Manna, Sourav; Nielsen, Anne E. B.

2018-05-01

We consider a family of spin-1 /2 models with few-body, SU(2)-invariant Hamiltonians and analytical ground states related to the one-dimensional (1D) Haldane-Shastry wave function. The spins are placed on the surface of a cylinder, and the standard 1D Haldane-Shastry model is obtained by placing the spins with equal spacing in a circle around the cylinder. Here, we show that another interesting family of models with two-body exchange interactions is obtained if we instead place the spins along one or two lines parallel to the cylinder axis, giving rise to chain and ladder models, respectively. We can change the scale along the cylinder axis without changing the radius of the cylinder. This gives us a parameter that controls the ratio between the circumference of the cylinder and all other length scales in the system. We use Monte Carlo simulations and analytical investigations to study how this ratio affects the properties of the models. If the ratio is large, we find that the two legs of the ladder decouple into two chains that are in a critical phase with Haldane-Shastry-like properties. If the ratio is small, the wave function reduces to a product of singlets. In between, we find that the behavior of the correlations and the Renyi entropy depends on the distance considered. For small distances the behavior is critical, and for long distances the correlations decay exponentially and the entropy shows an area law behavior. The distance up to which there is critical behavior gets larger as the ratio increases.

Model averaging in linkage analysis.

PubMed

Matthysse, Steven

2006-06-05

Methods for genetic linkage analysis are traditionally divided into "model-dependent" and "model-independent," but there may be a useful place for an intermediate class, in which a broad range of possible models is considered as a parametric family. It is possible to average over model space with an empirical Bayes prior that weights models according to their goodness of fit to epidemiologic data, such as the frequency of the disease in the population and in first-degree relatives (and correlations with other traits in the pleiotropic case). For averaging over high-dimensional spaces, Markov chain Monte Carlo (MCMC) has great appeal, but it has a near-fatal flaw: it is not possible, in most cases, to provide rigorous sufficient conditions to permit the user safely to conclude that the chain has converged. A way of overcoming the convergence problem, if not of solving it, rests on a simple application of the principle of detailed balance. If the starting point of the chain has the equilibrium distribution, so will every subsequent point. The first point is chosen according to the target distribution by rejection sampling, and subsequent points by an MCMC process that has the target distribution as its equilibrium distribution. Model averaging with an empirical Bayes prior requires rapid estimation of likelihoods at many points in parameter space. Symbolic polynomials are constructed before the random walk over parameter space begins, to make the actual likelihood computations at each step of the random walk very fast. Power analysis in an illustrative case is described. (c) 2006 Wiley-Liss, Inc.

Amplitude-dependent topological edge states in nonlinear phononic lattices

NASA Astrophysics Data System (ADS)

Pal, Raj Kumar; Vila, Javier; Leamy, Michael; Ruzzene, Massimo

2018-03-01

This work investigates the effect of nonlinearities on topologically protected edge states in one- and two-dimensional phononic lattices. We first show that localized modes arise at the interface between two spring-mass chains that are inverted copies of each other. Explicit expressions derived for the frequencies of the localized modes guide the study of the effect of cubic nonlinearities on the resonant characteristics of the interface, which are shown to be described by a Duffing-like equation. Nonlinearities produce amplitude-dependent frequency shifts, which in the case of a softening nonlinearity cause the localized mode to migrate to the bulk spectrum. The case of a hexagonal lattice implementing a phononic analog of a crystal exhibiting the quantum spin Hall effect is also investigated in the presence of weakly nonlinear cubic springs. An asymptotic analysis provides estimates of the amplitude dependence of the localized modes, while numerical simulations illustrate how the lattice response transitions from bulk-to-edge mode-dominated by varying the excitation amplitude. In contrast with the interface mode of the first example studies, this occurs both for hardening and softening springs. The results of this study provide a theoretical framework for the investigation of nonlinear effects that induce and control topologically protected wave modes through nonlinear interactions and amplitude tuning.

Self-Organization of Microcircuits in Networks of Spiking Neurons with Plastic Synapses.

PubMed

Ocker, Gabriel Koch; Litwin-Kumar, Ashok; Doiron, Brent

2015-08-01

The synaptic connectivity of cortical networks features an overrepresentation of certain wiring motifs compared to simple random-network models. This structure is shaped, in part, by synaptic plasticity that promotes or suppresses connections between neurons depending on their joint spiking activity. Frequently, theoretical studies focus on how feedforward inputs drive plasticity to create this network structure. We study the complementary scenario of self-organized structure in a recurrent network, with spike timing-dependent plasticity driven by spontaneous dynamics. We develop a self-consistent theory for the evolution of network structure by combining fast spiking covariance with a slow evolution of synaptic weights. Through a finite-size expansion of network dynamics we obtain a low-dimensional set of nonlinear differential equations for the evolution of two-synapse connectivity motifs. With this theory in hand, we explore how the form of the plasticity rule drives the evolution of microcircuits in cortical networks. When potentiation and depression are in approximate balance, synaptic dynamics depend on weighted divergent, convergent, and chain motifs. For additive, Hebbian STDP these motif interactions create instabilities in synaptic dynamics that either promote or suppress the initial network structure. Our work provides a consistent theoretical framework for studying how spiking activity in recurrent networks interacts with synaptic plasticity to determine network structure.

Self-Organization of Microcircuits in Networks of Spiking Neurons with Plastic Synapses

PubMed Central

Ocker, Gabriel Koch; Litwin-Kumar, Ashok; Doiron, Brent

2015-01-01

The synaptic connectivity of cortical networks features an overrepresentation of certain wiring motifs compared to simple random-network models. This structure is shaped, in part, by synaptic plasticity that promotes or suppresses connections between neurons depending on their joint spiking activity. Frequently, theoretical studies focus on how feedforward inputs drive plasticity to create this network structure. We study the complementary scenario of self-organized structure in a recurrent network, with spike timing-dependent plasticity driven by spontaneous dynamics. We develop a self-consistent theory for the evolution of network structure by combining fast spiking covariance with a slow evolution of synaptic weights. Through a finite-size expansion of network dynamics we obtain a low-dimensional set of nonlinear differential equations for the evolution of two-synapse connectivity motifs. With this theory in hand, we explore how the form of the plasticity rule drives the evolution of microcircuits in cortical networks. When potentiation and depression are in approximate balance, synaptic dynamics depend on weighted divergent, convergent, and chain motifs. For additive, Hebbian STDP these motif interactions create instabilities in synaptic dynamics that either promote or suppress the initial network structure. Our work provides a consistent theoretical framework for studying how spiking activity in recurrent networks interacts with synaptic plasticity to determine network structure. PMID:26291697

Involvement of myosin light-chain kinase in endothelial cell retraction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wysolmerski, R.B.; Lagunoff, D.

Permeabilized bovine pulmonary artery endothelial cell monolayers were used to investigate the mechanism of endothelial cell retraction. Postconfluent endothelial cells permeabilized with saponin retracted upon exposure to ATP and Ca{sup 2+}. Retraction was accompanied by thiophosphorylation of 19,000-Da myosin light chains when adenosine 5'-(gamma-({sup 35}S)thio)triphosphate was included in the medium. Both retraction and thiophosphorylation of myosin light chains exhibited a graded quantitative dependence on Ca{sup 2+}. When permeabilized monolayers were extracted in buffer D containing 100 mM KCl and 30 mM MgCl2 for 30 min, the cells failed to retract upon exposure to ATP and Ca{sup 2+}, and no thiophosphorylationmore » of myosin light chains occurred. The ability both to retract and to thiophosphorylate myosin light chains was restored by the addition to the permeabilized, extracted cells of myosin light-chain kinase and calmodulin together but not by either alone. These studies indicate that endothelial cell retraction, as does smooth muscle contraction, depends on myosin light-chain kinase phosphorylation of myosin light chains.« less

Assessing the influence of side-chain and main-chain aromatic benzyltrimethyl ammonium on anion exchange membranes.

PubMed

Li, Xiuhua; Nie, Guanghui; Tao, Jinxiong; Wu, Wenjun; Wang, Liuchan; Liao, Shijun

2014-05-28

3,3'-Di(4″-methyl-phenyl)-4,4'-difluorodiphenyl sulfone (DMPDFPS), a new monomer with two pendent benzyl groups, was easily prepared by Suzuki coupling reaction in high yield. A series of side-chain type ionomers (PAES-Qs) containing pendant side-chain benzyltrimethylammonium groups, which linked to the backbone by alkaline resisting conjugated C-C bonds, were synthesized via polycondensation, bromination, followed by quaternization and alkalization. To assess the influence of side-chain and main-chain aromatic benzyltrimethylammonium on anion exchange membranes (AEMs), the main-chain type ionomers (MPAES-Qs) with the same backbone were synthesized following the similar procedure. GPC and (1)H NMR results indicate that the bromination shows no reaction selectivity of polymer configurations and ionizations of the side-chain type polymers display higher conversions than that of the main-chain type ones do. These two kinds of AEMs were evaluated in terms of ion exchange capacity (IEC), water uptake, swelling ratio, λ, volumetric ion exchange capacity (IECVwet), hydroxide conductivity, mechanical and thermal properties, and chemical stability, respectively. The side-chain type structure endows AEMs with lower water uptake, swelling ratio and λ, higher IECVwet, much higher hydroxide conductivity, more robust dimensional stability, mechanical and thermal properties, and higher stability in hot alkaline solution. The side-chain type cationic groups containing molecular configurations have the distinction of being practical AEMs and membrane electrode assemblies of AEMFCs.

Unusual percolation in simple small-world networks.

PubMed

Cohen, Reuven; Dawid, Daryush Jonathan; Kardar, Mehran; Bar-Yam, Yaneer

2009-06-01

We present an exact solution of percolation in a generalized class of Watts-Strogatz graphs defined on a one-dimensional underlying lattice. We find a nonclassical critical point in the limit of the number of long-range bonds in the system going to zero, with a discontinuity in the percolation probability and a divergence in the mean finite-cluster size. We show that the critical behavior falls into one of three regimes depending on the proportion of occupied long-range to unoccupied nearest-neighbor bonds, with each regime being characterized by different critical exponents. The three regimes can be united by a single scaling function around the critical point. These results can be used to identify the number of long-range links necessary to secure connectivity in a communication or transportation chain. As an example, we can resolve the communication problem in a game of "telephone."

Swarm v2: highly-scalable and high-resolution amplicon clustering.

PubMed

Mahé, Frédéric; Rognes, Torbjørn; Quince, Christopher; de Vargas, Colomban; Dunthorn, Micah

2015-01-01

Previously we presented Swarm v1, a novel and open source amplicon clustering program that produced fine-scale molecular operational taxonomic units (OTUs), free of arbitrary global clustering thresholds and input-order dependency. Swarm v1 worked with an initial phase that used iterative single-linkage with a local clustering threshold (d), followed by a phase that used the internal abundance structures of clusters to break chained OTUs. Here we present Swarm v2, which has two important novel features: (1) a new algorithm for d = 1 that allows the computation time of the program to scale linearly with increasing amounts of data; and (2) the new fastidious option that reduces under-grouping by grafting low abundant OTUs (e.g., singletons and doubletons) onto larger ones. Swarm v2 also directly integrates the clustering and breaking phases, dereplicates sequencing reads with d = 0, outputs OTU representatives in fasta format, and plots individual OTUs as two-dimensional networks.

Pumping approximately integrable systems

PubMed Central

Lange, Florian; Lenarčič, Zala; Rosch, Achim

2017-01-01

Weak perturbations can drive an interacting many-particle system far from its initial equilibrium state if one is able to pump into degrees of freedom approximately protected by conservation laws. This concept has for example been used to realize Bose–Einstein condensates of photons, magnons and excitons. Integrable quantum systems, like the one-dimensional Heisenberg model, are characterized by an infinite set of conservation laws. Here, we develop a theory of weakly driven integrable systems and show that pumping can induce large spin or heat currents even in the presence of integrability breaking perturbations, since it activates local and quasi-local approximate conserved quantities. The resulting steady state is qualitatively captured by a truncated generalized Gibbs ensemble with Lagrange parameters that depend on the structure but not on the overall amplitude of perturbations nor the initial state. We suggest to use spin-chain materials driven by terahertz radiation to realize integrability-based spin and heat pumps. PMID:28598444

Field dependence of the magnetic correlations of the frustrated magnet SrDy 2 O 4

DOE PAGES

Gauthier, N.; Fennell, A.; Prévost, B.; ...

2017-05-30

Tmore » he frustrated magnet SrDy 2 O 4 exhibits a field-induced phase with a magnetization plateau at 1 / 3 of the saturation value for magnetic fields applied along the b axis. We report here a neutron scattering study of the nature and symmetry of the magnetic order in this field-induced phase. Below ≈ 0.5 K, there are strong hysteretic effects, and the order is short- or long-ranged for zero-field and field cooling, respectively. We find that the long-range ordered magnetic structure within the zigzag chains is identical to that expected for the one-dimensional axial next-nearest neighbor Ising (ANNNI) model in longitudinal fields. he long-range ordered structure in field contrasts with the short-range order found at zero field, and is most likely reached through enhanced quantum fluctuations with increasing fields.« less

The twin cell model and its excellence in determining the glass transition temperature of thin film metallic glass

NASA Astrophysics Data System (ADS)

Kanjilal, Baishali; Iram, Samreen; Das, Atreyee; Chakrabarti, Haimanti

2018-05-01

This work reports a novel two dimensional approach to the theoretical computation of the glass transition temperature in simple hypothetical icosahedral packed structures based on Thin Film metallic glasses using liquid state theories in the realm of transport properties. The model starts from Navier-Stokes equation and evaluates the statistical average velocity of each different species of atom under the condition of ensemble equality to compute diffusion lengths and the diffusion coefficients as a function of temperature. The additional correction brought in is that of the limited states due to tethering of one nodule vis -a-vis the others. The movement of the molecules use our Twin Cell Model a typical model pertinent for modeling chain motions. A temperature viscosity correction by Cohen and Grest is included through the temperature dependence of the relaxation times for glass formers.

Electronic and spin dynamics in the insulating iron pnictide NaFe0.5Cu0.5As

NASA Astrophysics Data System (ADS)

Zhang, Shunhong; He, Yanjun; Mei, Jia-Wei; Liu, Feng; Liu, Zheng

2017-12-01

NaFe0.5Cu0.5As represents a rare exception in the metallic iron pnictide family, in which a small insulating gap is opened. Based on first-principles study, we provide a comprehensive theoretical characterization of this insulating compound. The Fe3 + spin degree of freedom is quantified as a quasi-one-dimensional (1D) S =5/2 Heisenberg model. The itinerant As hole state is downfolded to a px y-orbital hopping model on a square lattice. An orbital-dependent Hund's coupling between the spin and the hole is revealed. Several important material properties are analyzed, including (a) the factors affecting the small p -d charge-transfer gap; (b) the role of extra interchain Fe atoms; and (c) quasi-1D spin excitation in the Fe chains. The experimental manifestations of these properties are discussed.

Highly fluorescent and morphology-controllable graphene quantum dots-chitosan hybrid xerogels for in vivo imaging and pH-sensitive drug carrier.

PubMed

Lv, Ouyang; Tao, Yongxin; Qin, Yong; Chen, Chuanxiang; Pan, Yan; Deng, Linhong; Liu, Li; Kong, Yong

2016-10-01

Highly fluorescent graphene quantum dots (GQDs)-chitosan (CS) hybrid xerogels (GQDs-CS) were facilely synthesized, and the morphology of GQDs-CS was controllable by varying the content of GQDs in the xerogel. The GQDs-CS exhibited a porous and three-dimensional (3D) network structure when the content of GQDs reached 43% (wt%) in the xerogel, which was beneficial for drug loading and sustained release. The as-prepared GQDs-CS could also be applied for in vivo imaging since it showed strong blue, green and red luminescence under excitation of varying wavelengths. Moreover, the pH-induced protonation/deprotonation of the -NH2 groups on CS chains can result in a pH-dependent drug delivery behavior of the GQDs-CS hybrid xerogel. Copyright © 2016 Elsevier B.V. All rights reserved.

Abrupt spin transition with thermal hysteresis of iron(III) complex [Fe(III)(Him)2(hapen)]AsF6 (Him = imidazole, H2hapen = N,N'-bis(2-hydroxyacetophenylidene)ethylenediamine).

PubMed

Fujinami, Takeshi; Koike, Masataka; Matsumoto, Naohide; Sunatsuki, Yukinari; Okazawa, Atsushi; Kojima, Norimichi

2014-02-17

The solvent-free spin crossover iron(III) complex [Fe(III)(Him)2(hapen)]AsF6 (Him = imidazole, H2hapen = N,N'-bis(2-hydroxyacetophenylidene)ethylenediamine), exhibiting thermal hysteresis, was synthesized and characterized. The Fe(III) ion has an octahedral coordination geometry, with N2O2 donor atoms of the planar tetradentate ligand (hapen) and two nitrogen atoms of two imidazoles at the axial positions. One of two imidazoles is hydrogen-bonded to the phenoxo oxygen atom of hapen of the adjacent unit to give a hydrogen-bonded one-dimensional chain, while the other imidazole group is free from hydrogen bonding. The temperature dependencies of the magnetic susceptibilities and Mössbauer spectra revealed an abrupt spin transition between the high-spin (S = 5/2) and low-spin (S = 1/2) states, with thermal hysteresis.

Field dependence of the magnetic correlations of the frustrated magnet SrDy2O4

NASA Astrophysics Data System (ADS)

Gauthier, N.; Fennell, A.; Prévost, B.; Désilets-Benoit, A.; Dabkowska, H. A.; Zaharko, O.; Frontzek, M.; Sibille, R.; Bianchi, A. D.; Kenzelmann, M.

2017-05-01

The frustrated magnet SrDy2O4 exhibits a field-induced phase with a magnetization plateau at 1 /3 of the saturation value for magnetic fields applied along the b axis. We report here a neutron scattering study of the nature and symmetry of the magnetic order in this field-induced phase. Below T ≈0.5 K, there are strong hysteretic effects, and the order is short- or long-ranged for zero-field and field cooling, respectively. We find that the long-range ordered magnetic structure within the zigzag chains is identical to that expected for the one-dimensional axial next-nearest neighbor Ising (ANNNI) model in longitudinal fields. The long-range ordered structure in field contrasts with the short-range order found at zero field, and is probably reached through enhanced quantum fluctuations with increasing fields.

Theory of multiexciton dynamics in molecular chains

NASA Astrophysics Data System (ADS)

Wang, Luxia; May, Volkhard

2016-11-01

Ultrafast and strong optical excitation of a molecular system is considered which is formed by a regular one-dimensional arrangement of identical molecules. As it is typical for zinc chlorine-type molecules the transition energy from the ground state to the first excited singlet state is assumed to be smaller than the energy difference between the first excited state and the following one. This enables the creation of many excitons without their immediate quenching due to exciton-exciton annihilation. As a first step into the field of dense Frenkel-exciton systems the present approach stays at a mean-field type of description and ignores vibrational contributions. The resulting nonlinear kinetic equations mix Rabi-type oscillations with those caused by energy transfer and suggest an excitation-dependent narrowing of the exciton band. The indication of this effect in the framework of a two-color pump-probe experiment and of the detection of photon emission is discussed.

Prethermalization and persistent order in the absence of a thermal phase transition

NASA Astrophysics Data System (ADS)

Halimeh, Jad C.; Zauner-Stauber, Valentin; McCulloch, Ian P.; de Vega, Inés; Schollwöck, Ulrich; Kastner, Michael

2017-01-01

We numerically study the dynamics after a parameter quench in the one-dimensional transverse-field Ising model with long-range interactions (∝1 /rα with distance r ), for finite chains and also directly in the thermodynamic limit. In nonequilibrium, i.e., before the system settles into a thermal state, we find a long-lived regime that is characterized by a prethermal value of the magnetization, which in general differs from its thermal value. We find that the ferromagnetic phase is stabilized dynamically: as a function of the quench parameter, the prethermal magnetization shows a transition between a symmetry-broken and a symmetric phase, even for those values of α for which no finite-temperature transition occurs in equilibrium. The dynamical critical point is shifted with respect to the equilibrium one, and the shift is found to depend on α as well as on the quench parameters.

Understanding the length dependence of molecular junction thermopower.

PubMed

Karlström, Olov; Strange, Mikkel; Solomon, Gemma C

2014-01-28

Thermopower of molecular junctions is sensitive to details in the junction and may increase, decrease, or saturate with increasing chain length, depending on the system. Using McConnell's theory for exponentially suppressed transport together with a simple and easily interpretable tight binding model, we show how these different behaviors depend on the molecular backbone and its binding to the contacts. We distinguish between resonances from binding groups or undercoordinated electrode atoms, and those from the periodic backbone. It is demonstrated that while the former gives a length-independent contribution to the thermopower, possibly changing its sign, the latter determines its length dependence. This means that the question of which orbitals from the periodic chain that dominate the transport should not be inferred from the sign of the thermopower but from its length dependence. We find that the same molecular backbone can, in principle, show four qualitatively different thermopower trends depending on the binding group: It can be positive or negative for short chains, and it can either increase or decrease with length.

Local and nonlocal order parameters in the Kitaev chain

NASA Astrophysics Data System (ADS)

Chitov, Gennady Y.

2018-02-01

We have calculated order parameters for the phases of the Kitaev chain with interaction and dimerization at a special symmetric point applying the Jordan-Wigner and other duality transformations. We use string order parameters (SOPs) defined via the correlation functions of the Majorana string operators. The SOPs are mapped onto the local order parameters of some dual Hamiltonians and easily calculated. We have shown that the phase diagram of the interacting dimerized chain comprises the phases with the conventional local order as well as the phases with nonlocal SOPs. From the results for the critical indices, we infer the two-dimensional Ising universality class of criticality at the particular symmetry point where the model is exactly solvable.

Critical excitation spectrum of a quantum chain with a local three-spin coupling.

PubMed

McCabe, John F; Wydro, Tomasz

2011-09-01

Using the phenomenological renormalization group (PRG), we evaluate the low-energy excitation spectrum along the critical line of a quantum spin chain having a local interaction between three Ising spins and longitudinal and transverse magnetic fields, i.e., a Turban model. The low-energy excitation spectrum found with the PRG agrees with the spectrum predicted for the (D(4),A(4)) conformal minimal model under a nontrivial correspondence between translations at the critical line and discrete lattice translations. Under this correspondence, the measurements confirm a prediction that the critical line of this quantum spin chain and the critical point of the two-dimensional three-state Potts model are in the same universality class.

Infinite number of solvable generalizations of XY-chain, with cluster state, and with central charge c = m/2

NASA Astrophysics Data System (ADS)

Minami, Kazuhiko

2017-12-01

An infinite number of spin chains are solved and it is derived that the ground-state phase transitions belong to the universality classes with central charge c = m / 2, where m is an integer. The models are diagonalized by automatically obtained transformations, many of which are different from the Jordan-Wigner transformation. The free energies, correlation functions, string order parameters, exponents, central charges, and the phase diagram are obtained. Most of the examples consist of the stabilizers of the cluster state. A unified structure of the one-dimensional XY and cluster-type spin chains is revealed, and other series of solvable models can be obtained through this formula.

Pb chains on reconstructed Si(335) surface

NASA Astrophysics Data System (ADS)

Krawiec, Mariusz

2009-04-01

The structural and electronic properties of Si(335)-Au surface decorated with Pb atoms are studied by means of density-functional theory. The resulting structural model features Pb atoms bonded to neighboring Si and Au surface atoms, forming monoatomic chain located 0.2 nm above the surface. The presence of Pb chain leads to a strong rebonding of Si atoms at the step edge. The fact that Pb atoms occupy positions in the middle of terrace is consistent with scanning tunneling microscopy (STM) data and also confirmed by simulated STM images. The calculated band structure clearly shows one-dimensional metallic character. The calculated electronic bands remain in very good agreement with photoemission data.

Antiresonance induced spin-polarized current generation

NASA Astrophysics Data System (ADS)

Yin, Sun; Min, Wen-Jing; Gao, Kun; Xie, Shi-Jie; Liu, De-Sheng

2011-12-01

According to the one-dimensional antiresonance effect (Wang X R, Wang Y and Sun Z Z 2003 Phys. Rev. B 65 193402), we propose a possible spin-polarized current generation device. Our proposed model consists of one chain and an impurity coupling to the chain. The energy level of the impurity can be occupied by an electron with a specific spin, and the electron with such a spin is blocked because of the antiresonance effect. Based on this phenomenon our model can generate the spin-polarized current flowing through the chain due to different polarization rates. On the other hand, the device can also be used to measure the generated spin accumulation. Our model is feasible with today's technology.

Superstructures at Te/Au(111) interface evolving upon increasing Te coverage

NASA Astrophysics Data System (ADS)

Guan, Jiaqi; Huang, Xiaochun; Xu, Xiaofeng; Zhang, Shuyuan; Jia, Xun; Zhu, Xuetao; Wang, Weihua; Guo, Jiandong

2018-03-01

By in-situ low temperature scanning tunneling microscopy, we systematically investigated the superstructure evolution at Te/Au(111) interface upon increasing Te coverage. Te atoms form one-dimensional √{ 3} R30∘ chains at ∼0.10 monolayer (ML) coverage. Two two-dimensional chiral superstructures, (√{ 111} ×√{ 111}) R 4 .7∘ and (3√{ 21} × 3√{ 21}) R 10 .9∘ , are selectively formed with the Te coverage below and above 1/3 ML, respectively. The two chiral superstructures can be converted to each other reversibly by adding Te atoms or moderately annealing. A honeycomb-like superstructure, decorated with adatoms that are distributed in quasi-one-dimensional chains, is observed by further increasing the Te coverage to 4/9 ML. At the Te/Au(111) interface, an interfacial state at -0.65 eV to -0.55 eV below the Fermi level is also resolved by scanning tunneling spectroscopy. The formation of these Te-induced high-order superstructures is accompanied by relaxation of gold atoms in the surface layer, indicating a strong Te-Au interaction. Our work demonstrates a reliable method to fabricate Te nanostructures on noble metals in a controlled way.

Technical note: a landmark-based approach to the study of the ear ossicles using ultra-high-resolution X-ray computed tomography data.

PubMed

Schmidt, Jodi L; Cole, Theodore M; Silcox, Mary T

2011-08-01

Previous study of the ear ossicles in Primates has demonstrated that they vary on both functional and phylogenetic bases. Such studies have generally employed two-dimensional linear measurements rather than three-dimensional data. The availability of Ultra- high-resolution X-ray computed tomography (UhrCT) has made it possible to accurately image the ossicles so that broadly accepted methodologies for acquiring and studying morphometric data can be applied. Using UhrCT data also allows for the ossicular chain to be studied in anatomical position, so that it is possible to consider the spatial and size relationships of all three bones. One issue impeding the morphometric study of the ear ossicles is a lack of broadly recognized landmarks. Distinguishing landmarks on the ossicles is difficult in part because there are only two areas of articulation in the ossicular chain, one of which (the malleus/incus articulation) has a complex three-dimensional form. A measurement error study is presented demonstrating that a suite of 16 landmarks can be precisely located on reconstructions of the ossicles from UhrCT data. Estimates of measurement error showed that most landmarks were highly replicable, with an average CV for associated interlandmark distances of less than 3%. The positions of these landmarks are chosen to reflect not only the overall shape of the bones in the chain and their relative positions, but also functional parameters. This study should provide a basis for further examination of the smallest bones in the body in three dimensions. Copyright © 2011 Wiley-Liss, Inc.

Comparison of Conventional Versus Spiral Computed Tomography with Three Dimensional Reconstruction in Chronic Otitis Media with Ossicular Chain Destruction.

PubMed

Naghibi, Saeed; Seifirad, Sirous; Adami Dehkordi, Mahboobeh; Einolghozati, Sasan; Ghaffarian Eidgahi Moghadam, Nafiseh; Akhavan Rezayat, Amir; Seifirad, Soroush

2016-01-01

Chronic otitis media (COM) can be treated with tympanoplasty with or without mastoidectomy. In patients who have undergone middle ear surgery, three-dimensional spiral computed tomography (CT) scan plays an important role in optimizing surgical planning. This study was performed to compare the findings of three-dimensional reconstructed spiral and conventional CT scan of ossicular chain study in patients with COM. Fifty patients enrolled in the study underwent plane and three dimensional CT scan (PHILIPS-MX 8000). Ossicles changes, mastoid cavity, tympanic cavity, and presence of cholesteatoma were evaluated. Results of the two methods were then compared and interpreted by a radiologist, recorded in questionnaires, and analyzed. Logistic regression test and Kappa coefficient of agreement were used for statistical analyses. Sixty two ears with COM were found in physical examination. A significant difference was observed between the findings of the two methods in ossicle erosion (11.3% in conventional CT vs. 37.1% in spiral CT, P = 0.0001), decrease of mastoid air cells (82.3% in conventional CT vs. 93.5% in spiral CT, P = 0.001), and tympanic cavity opacity (12.9% in conventional CT vs. 40.3% in spiral CT, P=0.0001). No significant difference was observed between the findings of the two methods in ossicle destruction (6.5% conventional CT vs. 56.4% in spiral CT, P = 0.125), and presence of cholesteatoma (3.2% in conventional CT vs. 42% in spiral CT, P = 0.172). In this study, spiral CT scan demonstrated ossicle dislocation in 9.6%, decrease of mastoid air cells in 4.8%, and decrease of volume in the tympanic cavity in 1.6%; whereas, none of these findings were reported in the patients' conventional CT scans. Spiral-CT scan is superior to conventional CT in the diagnosis of lesions in COM before operation. It can be used for detailed evaluation of ossicular chain in such patients.

A semiflexible alternating copolymer chain adsorption on a flat and a fluctuating surface.

PubMed

Mishra, Pramod Kumar

2010-04-21

A lattice model of a directed self-avoiding walk is used to investigate adsorption properties of a semiflexible alternating copolymer chain on an impenetrable flat and fluctuating surface in two (square, hexagonal and rectangular lattice) and three dimensions (cubic lattice). In the cubic lattice case the surface is two-dimensional impenetrable flat and in two dimensions the surface is a fluctuating impenetrable line (hexagonal lattice) and also flat impenetrable line (square and rectangular lattice). Walks of the copolymer chains are directed perpendicular to the plane of the surface and at a suitable value of monomer surface attraction, the copolymer chain gets adsorbed on the surface. To calculate the exact value of the monomer surface attraction, the directed walk model has been solved analytically using the generating function method to discuss results when one type of monomer of the copolymer chain has attractive, repulsive or no interaction with the surface. Results obtained in the flat surface case show that, for a stiffer copolymer chain, adsorption transition occurs at a smaller value of monomer surface attraction than a flexible copolymer chain while in the case of a fluctuating surface, the adsorption transition point is independent of bending energy of the copolymer chain. These features are similar to that of a semiflexible homopolymer chain adsorption.

Crystal structure and charge transport properties of poly(arylene-ethynylene) derivatives: A DFT approach

NASA Astrophysics Data System (ADS)

Garzón, Andrés; Granadino-Roldán, José M.; García, Gregorio; Moral, Mónica; Fernández-Gómez, Manuel

2013-04-01

In the present study, a series of crystalline poly(arylene-ethynylene) copolymers containing phenylethynylene and 2,5-dialkoxy-phenylethynylene units together with 1,3,4-thiadiazole rings has been modeled by means of periodic calculations. Optimized three-dimensional polymeric structures show interchain distances that are consistent with the experimental values reported for a related polymer. It has also been observed that the presence of pendant alkoxy chains brings on both a further flattening and a separation of the coplanar chains. This fact is linked to a decrease of the interchain cofacial distance. The electron transport character of the polymer crystal structures was assessed through Marcus theory. Electronic coupling between neighboring polymer chains is most influenced by the presence of alkoxy chains giving rise to an expectable enhancement of the electron hopping mobility.

SSEP: secondary structural elements of proteins

PubMed Central

Shanthi, V.; Selvarani, P.; Kiran Kumar, Ch.; Mohire, C. S.; Sekar, K.

2003-01-01

SSEP is a comprehensive resource for accessing information related to the secondary structural elements present in the 25 and 90% non-redundant protein chains. The database contains 1771 protein chains from 1670 protein structures and 6182 protein chains from 5425 protein structures in 25 and 90% non-redundant protein chains, respectively. The current version provides information about the α-helical segments and β-strand fragments of varying lengths. In addition, it also contains the information about 310-helix, β- and ν-turns and hairpin loops. The free graphics program RASMOL has been interfaced with the search engine to visualize the three-dimensional structures of the user queried secondary structural fragment. The database is updated regularly and is available through Bioinformatics web server at http://cluster.physics.iisc.ernet.in/ssep/ or http://144.16.71.148/ssep/. PMID:12824336