Long-range Acoustic Interactions in Insect Swarms - An Adaptive Gravity Model

NASA Astrophysics Data System (ADS)

Gorbonos, Dan; Ianconescu, Reuven; Puckett, James G.; Ni, Rui; Ouellette, Nicholas T.; Gov, Nir S.

The collective motion of groups of animals emerges from the net effect of the interactions between individual members of the group. In many cases, such as birds, fish, or ungulates, these interactions are mediated by sensory stimuli that predominantly arise from nearby neighbors. But not all stimuli in animal groups are short range. We consider mating swarms of midges, which are thought to interact primarily via long-range acoustic stimuli. We exploit the similarity in form between the decay of acoustic and gravitational sources to build a model for swarm behavior. By accounting for the adaptive nature of the midges' acoustic sensing, we show that our ``adaptive gravity'' model makes mean-field predictions that agree well with experimental observations of laboratory swarms. Our results highlight the role of sensory mechanisms and interaction range in collective animal behavior. Additionally, the adaptive interactions open a new class of equations of motion, which may appear in other biological contexts.

Effects of long-range interactions on curvature energies of viral shells

NASA Astrophysics Data System (ADS)

Shojaei, Hamid R.; Božič, Anže Lošdorfer; Muthukumar, Murugappan; Podgornik, Rudolf

2016-05-01

We formulate a theory of the effects of long-range interactions on the surface tension and spontaneous curvature of proteinaceous shells based on the general Deryaguin-Landau-Verwey-Overbeek mesoscale approach to colloid stability. We derive the full renormalization formulas for the elastic properties of the shell and consider in detail the renormalization of the spontaneous curvature as a function of the corresponding Hamaker coefficient, inner and outer capsid charges, and bathing solution properties. The renormalized spontaneous curvature is found to be a nonmonotonic function of several parameters describing the system.

Effect of short range hydrodynamic on bimodal colloidal gel systems

NASA Astrophysics Data System (ADS)

Boromand, Arman; Jamali, Safa; Maia, Joao

2015-03-01

Colloidal Gels and disordered arrested systems has been studied extensively during the past decades. Although, they have found their place in multiple industries such as cosmetic, food and so on, their physical principals are still far beyond being understood. The interplay between different types of interactions from quantum scale, Van der Waals interaction, to short range interactions, depletion interaction, and long range interactions such as electrostatic double layer makes this systems challenging from simulation point of view. Many authors have implemented different simulation techniques such as molecular dynamics (MD) and Brownian dynamics (BD) to capture better picture during phase separation of colloidal system with short range attractive force. However, BD is not capable to include multi-body hydrodynamic interaction and MD is limited by the computational resources and is limited to short time and length scales. In this presentation we used Core-modified dissipative particle dynamics (CM-DPD) with modified depletion potential, as a coarse-grain model, to address the gel formation process in short ranged-attractive colloidal suspensions. Due to the possibility to include and separate short and long ranged-hydrodynamic forces in this method we studied the effect of each of those forces on the final morphology and report one of the controversial question in this field on the effect of hydrodynamics on the cluster formation process on bimodal, soft-hard colloidal mixtures.

A convenient and accurate wide-range parameter relationship between Buckingham and Morse potential energy functions

NASA Astrophysics Data System (ADS)

Lim, Teik-Cheng; Dawson, James Alexander

2018-05-01

This study explores the close-range, short-range and long-range relationships between the parameters of the Morse and Buckingham potential energy functions. The results show that the close-range and short-range relationships are valid for bond compression and for very small changes in bond length, respectively, while the long-range relationship is valid for bond stretching. A wide-range relationship is proposed to combine the comparative advantages of the close-range, short-range and long-range parameter relationships. The wide-range relationship is useful for replacing the close-range, short-range and long-range parameter relationships, thereby preventing the undesired effects of potential energy jumps resulting from functional switching between the close-range, short-range and long-range interaction energies.

Universality and tails of long-range interactions in one dimension

NASA Astrophysics Data System (ADS)

Valiente, Manuel; Öhberg, Patrik

2017-07-01

Long-range interactions and, in particular, two-body potentials with power-law long-distance tails are ubiquitous in nature. For two bosons or fermions in one spatial dimension, the latter case being formally equivalent to three-dimensional s -wave scattering, we show how generic asymptotic interaction tails can be accounted for in the long-distance limit of scattering wave functions. This is made possible by introducing a generalization of the collisional phase shifts to include space dependence. We show that this distance dependence is universal, in that it does not depend on short-distance details of the interaction. The energy dependence is also universal, and is fully determined by the asymptotic tails of the two-body potential. As an important application of our findings, we describe how to eliminate finite-size effects with long-range potentials in the calculation of scattering phase shifts from exact diagonalization. We show that even with moderately small system sizes it is possible to accurately extract phase shifts that would otherwise be plagued with finite-size errors. We also consider multichannel scattering, focusing on the estimation of open channel asymptotic interaction strengths via finite-size analysis.

Predicting the influence of long-range molecular interactions on macroscopic-scale diffusion by homogenization of the Smoluchowski equation

NASA Astrophysics Data System (ADS)

Kekenes-Huskey, P. M.; Gillette, A. K.; McCammon, J. A.

2014-05-01

The macroscopic diffusion constant for a charged diffuser is in part dependent on (1) the volume excluded by solute "obstacles" and (2) long-range interactions between those obstacles and the diffuser. Increasing excluded volume reduces transport of the diffuser, while long-range interactions can either increase or decrease diffusivity, depending on the nature of the potential. We previously demonstrated [P. M. Kekenes-Huskey et al., Biophys. J. 105, 2130 (2013)] using homogenization theory that the configuration of molecular-scale obstacles can both hinder diffusion and induce diffusional anisotropy for small ions. As the density of molecular obstacles increases, van der Waals (vdW) and electrostatic interactions between obstacle and a diffuser become significant and can strongly influence the latter's diffusivity, which was neglected in our original model. Here, we extend this methodology to include a fixed (time-independent) potential of mean force, through homogenization of the Smoluchowski equation. We consider the diffusion of ions in crowded, hydrophilic environments at physiological ionic strengths and find that electrostatic and vdW interactions can enhance or depress effective diffusion rates for attractive or repulsive forces, respectively. Additionally, we show that the observed diffusion rate may be reduced independent of non-specific electrostatic and vdW interactions by treating obstacles that exhibit specific binding interactions as "buffers" that absorb free diffusers. Finally, we demonstrate that effective diffusion rates are sensitive to distribution of surface charge on a globular protein, Troponin C, suggesting that the use of molecular structures with atomistic-scale resolution can account for electrostatic influences on substrate transport. This approach offers new insight into the influence of molecular-scale, long-range interactions on transport of charged species, particularly for diffusion-influenced signaling events occurring in crowded cellular environments.

Effect of long-range repulsive Coulomb interactions on packing structure of adhesive particles.

PubMed

Chen, Sheng; Li, Shuiqing; Liu, Wenwei; Makse, Hernán A

2016-02-14

The packing of charged micron-sized particles is investigated using discrete element simulations based on adhesive contact dynamic model. The formation process and the final obtained structures of ballistic packings are studied to show the effect of interparticle Coulomb force. It is found that increasing the charge on particles causes a remarkable decrease of the packing volume fraction ϕ and the average coordination number 〈Z〉, indicating a looser and chainlike structure. Force-scaling analysis shows that the long-range Coulomb interaction changes packing structures through its influence on particle inertia before they are bonded into the force networks. Once contact networks are formed, the expansion effect caused by repulsive Coulomb forces are dominated by short-range adhesion. Based on abundant results from simulations, a dimensionless adhesion parameter Ad*, which combines the effects of the particle inertia, the short-range adhesion and the long-range Coulomb interaction, is proposed and successfully scales the packing results for micron-sized particles within the latest derived adhesive loose packing (ALP) regime. The structural properties of our packings follow well the recent theoretical prediction which is described by an ensemble approach based on a coarse-grained volume function, indicating some kind of universality in the low packing density regime of the phase diagram regardless of adhesion or particle charge. Based on the comprehensive consideration of the complicated inter-particle interactions, our findings provide insight into the roles of short-range adhesion and repulsive Coulomb force during packing formation and should be useful for further design of packings.

Long-Range Interactions Restrict Water Transport in Pyrophyllite Interlayers

DOE PAGES

Zarzycki, Piotr; Gilbert, Benjamin

2016-04-27

Water diffusion within smectite clay interlayers is reduced by confinement and hence is highly determined by the interlayer spacings that are adopted during swelling. However, a molecular understanding of the short-and long-range forces governing interlayer water structure and dynamics is lacking. Using molecular dynamics simulations of water intercalated between pyrophyllite (smectite prototype) layers we provide a detailed picture of the variation of interlayered water mobility accompanying smectite expansion. Subtle changes in hydrogen bond network structure cause significant changes in water mobility that is greater for stable hydration states and reduced for intermediate separations. By studying pyrophyllite with and without externalmore » water we reveal that long-range electrostatic forces apply a restraining effect upon interlayer water mobility. Our findings are relevant for broad range of confining nanostructures with walls thin enough to permit long-range interactions that could affect the mobility of confined solvent molecules and solute species.« less

Long-Range Interactions Restrict Water Transport in Pyrophyllite Interlayers

PubMed Central

Zarzycki, Piotr; Gilbert, Benjamin

2016-01-01

Water diffusion within smectite clay interlayers is reduced by confinement and hence is highly determined by the interlayer spacings that are adopted during swelling. However, a molecular understanding of the short- and long-range forces governing interlayer water structure and dynamics is lacking. Using molecular dynamics simulations of water intercalated between pyrophyllite (smectite prototype) layers we provide a detailed picture of the variation of interlayered water mobility accompanying smectite expansion. Subtle changes in hydrogen bond network structure cause significant changes in water mobility that is greater for stable hydration states and reduced for intermediate separations. By studying pyrophyllite with and without external water we reveal that long-range electrostatic forces apply a restraining effect upon interlayer water mobility. Our findings are relevant for broad range of confining nanostructures with walls thin enough to permit long-range interactions that could affect the mobility of confined solvent molecules and solute species. PMID:27118164

Static and sliding contact of rough surfaces: Effect of asperity-scale properties and long-range elastic interactions

NASA Astrophysics Data System (ADS)

Hulikal, Srivatsan; Lapusta, Nadia; Bhattacharya, Kaushik

2018-07-01

Friction in static and sliding contact of rough surfaces is important in numerous physical phenomena. We seek to understand macroscopically observed static and sliding contact behavior as the collective response of a large number of microscopic asperities. To that end, we build on Hulikal et al. (2015) and develop an efficient numerical framework that can be used to investigate how the macroscopic response of multiple frictional contacts depends on long-range elastic interactions, different constitutive assumptions about the deforming contacts and their local shear resistance, and surface roughness. We approximate the contact between two rough surfaces as that between a regular array of discrete deformable elements attached to a elastic block and a rigid rough surface. The deformable elements are viscoelastic or elasto/viscoplastic with a range of relaxation times, and the elastic interaction between contacts is long-range. We find that the model reproduces the main macroscopic features of evolution of contact and friction for a range of constitutive models of the elements, suggesting that macroscopic frictional response is robust with respect to the microscopic behavior. Viscoelasticity/viscoplasticity contributes to the increase of friction with contact time and leads to a subtle history dependence. Interestingly, long-range elastic interactions only change the results quantitatively compared to the meanfield response. The developed numerical framework can be used to study how specific observed macroscopic behavior depends on the microscale assumptions. For example, we find that sustained increase in the static friction coefficient during long hold times suggests viscoelastic response of the underlying material with multiple relaxation time scales. We also find that the experimentally observed proportionality of the direct effect in velocity jump experiments to the logarithm of the velocity jump points to a complex material-dependent shear resistance at the microscale.

Beyond BCS pairing in high-density neutron matter

NASA Astrophysics Data System (ADS)

Rios, A.; Ding, D.; Dussan, H.; Dickhoff, W. H.; Witte, S. J.; Polls, A.

2018-01-01

Pairing gaps in neutron matter need to be computed in a wide range of densities to address open questions in neutron star phenomenology. Traditionally, the Bardeen-Cooper-Schrieffer approach has been used to compute gaps from bare nucleon-nucleon interactions. Here, we incorporate the influence of short- and long-range correlations into pairing properties. Short-range correlations are treated including the appropriate fragmentation of single-particle states, and they suppress the gaps substantially. Long-range correlations dress the pairing interaction via density and spin modes, and provide a relatively small correction. We use three different interactions as a starting point to control for any systematic effects. Results are relevant for neutron-star cooling scenarios, in particular in view of the recent observational data on Cassiopeia A.

Emergent ultra–long-range interactions between active particles in hybrid active–inactive systems

PubMed Central

Steimel, Joshua P.; Aragones, Juan L.; Hu, Helen; Qureshi, Naser; Alexander-Katz, Alfredo

2016-01-01

Particle–particle interactions determine the state of a system. Control over the range of such interactions as well as their magnitude has been an active area of research for decades due to the fundamental challenges it poses in science and technology. Very recently, effective interactions between active particles have gathered much attention as they can lead to out-of-equilibrium cooperative states such as flocking. Inspired by nature, where active living cells coexist with lifeless objects and structures, here we study the effective interactions that appear in systems composed of active and passive mixtures of colloids. Our systems are 2D colloidal monolayers composed primarily of passive (inactive) colloids, and a very small fraction of active (spinning) ferromagnetic colloids. We find an emergent ultra–long-range attractive interaction induced by the activity of the spinning particles and mediated by the elasticity of the passive medium. Interestingly, the appearance of such interaction depends on the spinning protocol and has a minimum actuation timescale below which no attraction is observed. Overall, these results clearly show that, in the presence of elastic components, active particles can interact across very long distances without any chemical modification of the environment. Such a mechanism might potentially be important for some biological systems and can be harnessed for newer developments in synthetic active soft materials. PMID:27071096

Effect of the band structure in a rigorous two-body model with long-range interactions in 1D optical lattices

NASA Astrophysics Data System (ADS)

Kristensen, Tom; Simoni, Andrea; Launay, Jean-Michel

2016-05-01

We compute scattering and bound state properties for two ultracold molecules in a pure 1D optical lattice. We introduce reference functions with complex quasi-momentum that naturally account for the effect of excited energy bands. Our exact results for a short-range interaction are first compared with the simplest version of the standard Bose-Hubbard (BH) model. Such comparison allows us to highlight the effect of the excited bands, of the non-on-site interaction and of tunneling with distant neighbor, that are not taken into account in the BH model. The effective interaction can depend strongly on the particle quasi-momenta and can present a resonant behavior even in a deep lattice. As a second step, we study scattering of two polar particles in the optical lattice. Peculiar Wigner threshold laws stem from the interplay of the long range dipolar interaction and the presence of the energy bands. We finally assess the validity of an extended Bose-Hubbard model for dipolar gases based on our exact two-body calculations. This work was supported by the Agence Nationale de la Recherche (Contract No. ANR-12-BS04-0020-01).

Long-range Acoustic Interactions in Insect Swarms: An Adaptive Gravity Model

NASA Astrophysics Data System (ADS)

Gorbonos, Dan; Ianconescu, Reuven; Puckett, James G.; Ni, Rui; Ouellette, Nicholas T.; Gov, Nir S.

The collective motion of groups of animals emerges from the net effect of the interactions between individual members of the group. In many cases, such as birds, fish, or ungulates, these interactions are mediated by sensory stimuli that predominantly arise from nearby neighbors. But not all stimuli in animal groups are short range. Here, we consider mating swarms of midges, which interact primarily via long-range acoustic stimuli. We exploit the similarity in form between the decay of acoustic and gravitational sources to build a model for swarm behavior. By accounting for the adaptive nature of the midges' acoustic sensing, we show that our ``adaptive gravity'' model makes mean-field predictions that agree well with experimental observations of laboratory swarms. Our results highlight the role of sensory mechanisms and interaction range in collective animal behavior. The adaptive interactions that we present here open a new class of equations of motion, which may appear in other biological contexts.

Long-range acoustic interactions in insect swarms: an adaptive gravity model

NASA Astrophysics Data System (ADS)

Gorbonos, Dan; Ianconescu, Reuven; Puckett, James G.; Ni, Rui; Ouellette, Nicholas T.; Gov, Nir S.

2016-07-01

The collective motion of groups of animals emerges from the net effect of the interactions between individual members of the group. In many cases, such as birds, fish, or ungulates, these interactions are mediated by sensory stimuli that predominantly arise from nearby neighbors. But not all stimuli in animal groups are short range. Here, we consider mating swarms of midges, which are thought to interact primarily via long-range acoustic stimuli. We exploit the similarity in form between the decay of acoustic and gravitational sources to build a model for swarm behavior. By accounting for the adaptive nature of the midges’ acoustic sensing, we show that our ‘adaptive gravity’ model makes mean-field predictions that agree well with experimental observations of laboratory swarms. Our results highlight the role of sensory mechanisms and interaction range in collective animal behavior. Additionally, the adaptive interactions that we present here open a new class of equations of motion, which may appear in other biological contexts.

Many-Body Physics in Long-Range Interacting Quantum Systems

NASA Astrophysics Data System (ADS)

Zhu, Bihui

Ultracold atomic and molecular systems provide a useful platform for understanding quantum many-body physics. Recent progresses in AMO experiments enable access to systems exhibiting long-range interactions, opening a window for exploring the interplay between long-range interactions and dissipation. In this thesis, I develop theoretical approaches to study non-equilibrium dynamics in systems where such interplay is crucial. I first focus on a system of KRb molecules, where dipolar interactions and fast chemical reactions coexist. Using a classical kinetic theory and Monte Carlo methods, I study the evaporative cooling in a quasi-two-dimensional trap, and develop a protocol to reach quantum degeneracy. I also study the case where molecules are loaded into an optical lattice, and show that the strong dissipation induces a quantum Zeno effect, which suppresses the molecule loss. The analysis requires including multiple bands to explain recent experimental measurements, and can be used to determine the molecular filling fraction. I also investigate a system of radiating atoms, which experience long-range elastic and dissipative interactions. I explore the collective behavior of atoms and the role of atomic motion. The model is validated by comparison with a recent light scattering experiment using Sr atoms. I also show that incoherently pumped dipoles can undergo a dynamical phase transition to synchronization, and study its signature in the quantum regime.

Contribution of Long-Range Interactions to the Secondary Structure of an Unfolded Globin

PubMed Central

Fedyukina, Daria V.; Rajagopalan, Senapathy; Sekhar, Ashok; Fulmer, Eric C.; Eun, Ye-Jin; Cavagnero, Silvia

2010-01-01

This work explores the effect of long-range tertiary contacts on the distribution of residual secondary structure in the unfolded state of an α-helical protein. N-terminal fragments of increasing length, in conjunction with multidimensional nuclear magnetic resonance, were employed. A protein representative of the ubiquitous globin fold was chosen as the model system. We found that, while most of the detectable α-helical population in the unfolded ensemble does not depend on the presence of the C-terminal region (corresponding to the native G and H helices), specific N-to-C long-range contacts between the H and A-B-C regions enhance the helical secondary structure content of the N terminus (A-B-C regions). The simple approach introduced here, based on the evaluation of N-terminal polypeptide fragments of increasing length, is of general applicability to identify the influence of long-range interactions in unfolded proteins. PMID:20816043

Large Deviations in Weakly Interacting Boundary Driven Lattice Gases

NASA Astrophysics Data System (ADS)

van Wijland, Frédéric; Rácz, Zoltán

2005-01-01

One-dimensional, boundary-driven lattice gases with local interactions are studied in the weakly interacting limit. The density profiles and the correlation functions are calculated to first order in the interaction strength for zero-range and short-range processes differing only in the specifics of the detailed-balance dynamics. Furthermore, the effective free-energy (large-deviation function) and the integrated current distribution are also found to this order. From the former, we find that the boundary drive generates long-range correlations only for the short-range dynamics while the latter provides support to an additivity principle recently proposed by Bodineau and Derrida.

Entanglement Generation and Area Law with Long-Range Interactions

NASA Astrophysics Data System (ADS)

Gorshkov, Alexey

In short-range interacting systems, the speed at which entanglement can be established between two separated points is limited by a constant Lieb-Robinson velocity. This same limit also leads to the so-called area-law bound on entanglement in one-dimensional gapped short-range interacting systems. In this talk, we will show that long-range interactions that decay with distance as a power law allow for faster entanglement generation and state transfer. We will also present sufficient conditions for the area law in gapped systems to hold even in the presence of long-range interactions.

The model of the long-range effect in solids: Evolution of structure, clusters of internal boundaries, and their statistical descriptors

NASA Astrophysics Data System (ADS)

Herega, Alexander; Sukhanov, Volodymyr; Vyrovoy, Valery

2017-12-01

It is known that the multifocal mechanism of genesis of structure of heterogeneous materials provokes intensive formation of internal boundaries. In the present papers, the dependence of the structure and properties of material on the characteristic size and shape, the number and size distribution, and the character of interaction of individual internal boundaries and their clusters is studied. The limitation on the applicability of the material damage coefficient is established; the effective information descriptor of internal boundaries is proposed. An idea of the effect of long-range interaction in irradiated solids on the realization of the second-order phase transition is introduced; a phenomenological percolation model of the effect is proposed.

Super-Coulombic atom–atom interactions in hyperbolic media

PubMed Central

Cortes, Cristian L.; Jacob, Zubin

2017-01-01

Dipole–dipole interactions, which govern phenomena such as cooperative Lamb shifts, superradiant decay rates, Van der Waals forces and resonance energy transfer rates, are conventionally limited to the Coulombic near-field. Here we reveal a class of real-photon and virtual-photon long-range quantum electrodynamic interactions that have a singularity in media with hyperbolic dispersion. The singularity in the dipole–dipole coupling, referred to as a super-Coulombic interaction, is a result of an effective interaction distance that goes to zero in the ideal limit irrespective of the physical distance. We investigate the entire landscape of atom–atom interactions in hyperbolic media confirming the giant long-range enhancement. We also propose multiple experimental platforms to verify our predicted effect with phonon–polaritonic hexagonal boron nitride, plasmonic super-lattices and hyperbolic meta-surfaces as well. Our work paves the way for the control of cold atoms above hyperbolic meta-surfaces and the study of many-body physics with hyperbolic media. PMID:28120826

Super-Coulombic atom-atom interactions in hyperbolic media

NASA Astrophysics Data System (ADS)

Cortes, Cristian L.; Jacob, Zubin

2017-01-01

Dipole-dipole interactions, which govern phenomena such as cooperative Lamb shifts, superradiant decay rates, Van der Waals forces and resonance energy transfer rates, are conventionally limited to the Coulombic near-field. Here we reveal a class of real-photon and virtual-photon long-range quantum electrodynamic interactions that have a singularity in media with hyperbolic dispersion. The singularity in the dipole-dipole coupling, referred to as a super-Coulombic interaction, is a result of an effective interaction distance that goes to zero in the ideal limit irrespective of the physical distance. We investigate the entire landscape of atom-atom interactions in hyperbolic media confirming the giant long-range enhancement. We also propose multiple experimental platforms to verify our predicted effect with phonon-polaritonic hexagonal boron nitride, plasmonic super-lattices and hyperbolic meta-surfaces as well. Our work paves the way for the control of cold atoms above hyperbolic meta-surfaces and the study of many-body physics with hyperbolic media.

Casimir forces between defects in one-dimensional quantum liquids

NASA Astrophysics Data System (ADS)

Recati, A.; Fuchs, J. N.; Peça, C. S.; Zwerger, W.

2005-08-01

We discuss the effective interactions between two localized perturbations in one-dimensional quantum liquids. For noninteracting fermions, the interactions exhibit Friedel oscillations, giving rise to a Ruderman-Kittel-Kasuya-Yosida-type interaction familiar from impurity spins in metals. In the interacting case, at low energies, a Luttinger-liquid description applies. In the case of repulsive fermions, the Friedel oscillations of the interacting system are replaced, at long distances, by a universal Casimir-type interaction which depends only on the sound velocity and decays inversely with the separation. The Casimir-type interaction between localized perturbations embedded in a fermionic environment gives rise to a long-range coupling between quantum dots in ultracold Fermi gases, opening an alternative to couple qubits with neutral atoms. We also briefly discuss the case of bosonic quantum liquids in which the interaction between weak impurities turns out to be short ranged, decaying exponentially on the scale of the healing length.

Long-range sound-mediated dark-soliton interactions in trapped atomic condensates

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

Allen, A. J.; Jackson, D. P.; Barenghi, C. F.

2011-01-15

A long-range soliton interaction is discussed whereby two or more dark solitons interact in an inhomogeneous atomic condensate, modifying their respective dynamics via the exchange of sound waves without ever coming into direct contact. An idealized double-well geometry is shown to yield perfect energy transfer and complete periodic identity reversal of the two solitons. Two experimentally relevant geometries are analyzed which should enable the observation of this long-range interaction.

Modified screening interaction potential on dust lattice waves in dusty plasma ring

NASA Astrophysics Data System (ADS)

He, Kerong; Chen, Hui; Liu, Sanqiu

2017-05-01

In the present paper, the modified screening interaction potential was adopted to investigate the dust lattice waves in dusty ring. Firstly, the influence of parameter ε on the modified screening interaction potential was analyzed; and it was found that the parameter ε has a long-range effect on the pairwise interaction between the particles. Secondly, the dispersion relations of longitudinal and transverse waves are obtained, and the effect of long-range action parameter ε, dimensionless lattice parameter α and dimensionless shielding parameter \\tilde{κ } on the dust lattice waves propagation in dusty ring are studied. Some interesting phenomena, such as the coupling of longitudinal and transverse waves, and instabilities of transverse waves are found, which are in good agreement with some previous works. Finally, the transverse wave instabilities and the relevant critical lattice parameter αc are presented and discussed.

Long range intermolecular interactions between the alkali diatomics Na2, K2, and NaK

NASA Astrophysics Data System (ADS)

Zemke, Warren T.; Byrd, Jason N.; Michels, H. Harvey; Montgomery, John A.; Stwalley, William C.

2010-06-01

Long range interactions between the ground state alkali diatomics Na2-Na2, K2-K2, Na2-K2, and NaK-NaK are examined. Interaction energies are first determined from ab initio calculations at the coupled-cluster with singles, doubles, and perturbative triples [CCSD(T)] level of theory, including counterpoise corrections. Long range energies calculated from diatomic molecular properties (polarizabilities and dipole and quadrupole moments) are then compared with the ab initio energies. A simple asymptotic model potential ELR=Eelec+Edisp+Eind is shown to accurately represent the intermolecular interactions for these systems at long range.

Long range intermolecular interactions between the alkali diatomics Na(2), K(2), and NaK.

PubMed

Zemke, Warren T; Byrd, Jason N; Michels, H Harvey; Montgomery, John A; Stwalley, William C

2010-06-28

Long range interactions between the ground state alkali diatomics Na(2)-Na(2), K(2)-K(2), Na(2)-K(2), and NaK-NaK are examined. Interaction energies are first determined from ab initio calculations at the coupled-cluster with singles, doubles, and perturbative triples [CCSD(T)] level of theory, including counterpoise corrections. Long range energies calculated from diatomic molecular properties (polarizabilities and dipole and quadrupole moments) are then compared with the ab initio energies. A simple asymptotic model potential E(LR)=E(elec)+E(disp)+E(ind) is shown to accurately represent the intermolecular interactions for these systems at long range.

Localization in a random XY model with long-range interactions: Intermediate case between single-particle and many-body problems

NASA Astrophysics Data System (ADS)

Burin, Alexander L.

2015-09-01

Many-body localization in an XY model with a long-range interaction is investigated. We show that in the regime of a high strength of disordering compared to the interaction an off-resonant flip-flop spin-spin interaction (hopping) generates the effective Ising interactions of spins in the third order of perturbation theory in a hopping. The combination of hopping and induced Ising interactions for the power-law distance dependent hopping V (R ) ∝R-α always leads to the localization breakdown in a thermodynamic limit of an infinite system at α <3 d /2 where d is a system dimension. The delocalization takes place due to the induced Ising interactions U (R ) ∝R-2 α of "extended" resonant pairs. This prediction is consistent with the numerical finite size scaling in one-dimensional systems. Many-body localization in an XY model is more stable with respect to the long-range interaction compared to a many-body problem with similar Ising and Heisenberg interactions requiring α ≥2 d which makes the practical implementations of this model more attractive for quantum information applications. The full summary of dimension constraints and localization threshold size dependencies for many-body localization in the case of combined Ising and hopping interactions is obtained using this and previous work and it is the subject for the future experimental verification using cold atomic systems.

Phase diagrams and free-energy landscapes for model spin-crossover materials with antiferromagnetic-like nearest-neighbor and ferromagnetic-like long-range interactions

NASA Astrophysics Data System (ADS)

Chan, C. H.; Brown, G.; Rikvold, P. A.

2017-11-01

We present phase diagrams, free-energy landscapes, and order-parameter distributions for a model spin-crossover material with a two-step transition between the high-spin and low-spin states (a square-lattice Ising model with antiferromagnetic-like nearest-neighbor and ferromagnetic-like long-range interactions) [P. A. Rikvold et al., Phys. Rev. B 93, 064109 (2016), 10.1103/PhysRevB.93.064109]. The results are obtained by a recently introduced, macroscopically constrained Wang-Landau Monte Carlo simulation method [Phys. Rev. E 95, 053302 (2017), 10.1103/PhysRevE.95.053302]. The method's computational efficiency enables calculation of thermodynamic quantities for a wide range of temperatures, applied fields, and long-range interaction strengths. For long-range interactions of intermediate strength, tricritical points in the phase diagrams are replaced by pairs of critical end points and mean-field critical points that give rise to horn-shaped regions of metastability. The corresponding free-energy landscapes offer insights into the nature of asymmetric, multiple hysteresis loops that have been experimentally observed in spin-crossover materials characterized by competing short-range interactions and long-range elastic interactions.

Contribution of long-range interactions to the secondary structure of an unfolded globin.

PubMed

Fedyukina, Daria V; Rajagopalan, Senapathy; Sekhar, Ashok; Fulmer, Eric C; Eun, Ye-Jin; Cavagnero, Silvia

2010-09-08

This work explores the effect of long-range tertiary contacts on the distribution of residual secondary structure in the unfolded state of an alpha-helical protein. N-terminal fragments of increasing length, in conjunction with multidimensional nuclear magnetic resonance, were employed. A protein representative of the ubiquitous globin fold was chosen as the model system. We found that, while most of the detectable alpha-helical population in the unfolded ensemble does not depend on the presence of the C-terminal region (corresponding to the native G and H helices), specific N-to-C long-range contacts between the H and A-B-C regions enhance the helical secondary structure content of the N terminus (A-B-C regions). The simple approach introduced here, based on the evaluation of N-terminal polypeptide fragments of increasing length, is of general applicability to identify the influence of long-range interactions in unfolded proteins. Copyright 2010 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Quantum Spin Dynamics with Pairwise-Tunable, Long-Range Interactions

DTIC Science & Technology

2016-08-05

rection of the arrows. Dashed (dotted) lines mark the NNN hopping terms (coefficients ±t2). NNNN long -range hopping along curved lines are included to...Quantum spin dynamics with pairwise-tunable, long -range interactions C.-L. Hunga,b,1,2, Alejandro González-Tudelac,1,2, J. Ignacio Ciracc, and H. J...atoms) that interact by way of a variety of processes, such as atomic collisions. Such pro- cesses typically lead to short -range, nearest-neighbor

Entanglement entropy for the long-range Ising chain in a transverse field.

PubMed

Koffel, Thomas; Lewenstein, M; Tagliacozzo, Luca

2012-12-28

We consider the Ising model in a transverse field with long-range antiferromagnetic interactions that decay as a power law with their distance. We study both the phase diagram and the entanglement properties as a function of the exponent of the interaction. The phase diagram can be used as a guide for future experiments with trapped ions. We find two gapped phases, one dominated by the transverse field, exhibiting quasi-long-range order, and one dominated by the long-range interaction, with long-range Néel ordered ground states. We determine the location of the quantum critical points separating those two phases. We determine their critical exponents and central charges. In the phase with quasi-long-range order the ground states exhibit exotic corrections to the area law for the entanglement entropy coexisting with gapped entanglement spectra.

Scale disparity and spectral transfer in anisotropic numerical turbulence

NASA Technical Reports Server (NTRS)

Zhou, YE; Yeung, P. K.; Brasseur, James G.

1994-01-01

To study the effect of cancellations within long-range interactions on local isotropy at the small scales, we calculate explicitly the degree of cancellation in distant interactions in the simulations of Yeung & Brasseur and Yeung, Brasseur & Wang using the single scale disparity parameter 's' developed by Zhou. In the simulations, initially isotropic simulated turbulence was subjected to coherent anisotropic forcing at the large scales and the smallest scales were found to become anisotropic as a consequence of direct large-small scale couplings. We find that the marginally distant interactions in the simulation do not cancel out under summation and that the development of small-scale anisotropy is indeed a direct consequence of the distant triadic group, as argued by Yeung, et. al. A reduction of anisotropy at later times occurs as a result of the isotropizing influences of more local energy-cascading triadic interactions. Nevertheless, the local-to-nonlocal triadic group persists as an isotropizing influence at later times. We find that, whereas long-range interactions, in general, contribute little to net energy transfer into or out of a high wavenumber shell k, the anisotropic transfer of component energy within the shell increases with increasing scale separations. These results are consistent with results by Zhou, and Brasseur & Wei, and suggest that the anisotropizing influences of long range interactions should persist to higher Reynolds numbers. The residual effect of the forced distant group in this low-Reynolds number simulation is found to be forward cascading, on average.

Equilibrium, metastability, and hysteresis in a model spin-crossover material with nearest-neighbor antiferromagnetic-like and long-range ferromagnetic-like interactions

NASA Astrophysics Data System (ADS)

Rikvold, Per Arne; Brown, Gregory; Miyashita, Seiji; Omand, Conor; Nishino, Masamichi

2016-02-01

Phase diagrams and hysteresis loops were obtained by Monte Carlo simulations and a mean-field method for a simplified model of a spin-crossover material with a two-step transition between the high-spin and low-spin states. This model is a mapping onto a square-lattice S =1 /2 Ising model with antiferromagnetic nearest-neighbor and ferromagnetic Husimi-Temperley (equivalent-neighbor) long-range interactions. Phase diagrams obtained by the two methods for weak and strong long-range interactions are found to be similar. However, for intermediate-strength long-range interactions, the Monte Carlo simulations show that tricritical points decompose into pairs of critical end points and mean-field critical points surrounded by horn-shaped regions of metastability. Hysteresis loops along paths traversing the horn regions are strongly reminiscent of thermal two-step transition loops with hysteresis, recently observed experimentally in several spin-crossover materials. We believe analogous phenomena should be observable in experiments and simulations for many systems that exhibit competition between local antiferromagnetic-like interactions and long-range ferromagnetic-like interactions caused by elastic distortions.

Physical-Chemical Properties of Articulated Rodlike Polymers

DTIC Science & Technology

1984-04-01

poly-lysine have shown an ’ordinary to extraordinary’ transition where long range forces are postulated to create a lattice -like structure between...concentrations, the scattering moieties are held in a pseudo- lattice order, As the concentration increases, the 57 effects of excluded volume become...were intermolecular since the chains were already fully extended. The long range nature of the electrostatic interactions created a pseudo- lattice

Interactions regulating the head-to-tail directed assembly of biological Janus rods

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

Greene, A. C.; Bachand, M.; Gomez, A.

We can generalize the directed, head-to-tail self-assembly of microtubule filaments in the context of Janus colloidal rods. Specifically, their assembly at the tens of micron-length scale involves a careful balance between long-range electrostatic repulsion and short-range attractive forces. We show that the addition of counterion salts increases the rate of directed assembly by screening the electrostatic forces and enhancing the effectiveness of short-range interactions at the microtubule ends.

Interactions regulating the head-to-tail directed assembly of biological Janus rods

DOE PAGES

Greene, A. C.; Bachand, M.; Gomez, A.; ...

2017-03-31

We can generalize the directed, head-to-tail self-assembly of microtubule filaments in the context of Janus colloidal rods. Specifically, their assembly at the tens of micron-length scale involves a careful balance between long-range electrostatic repulsion and short-range attractive forces. We show that the addition of counterion salts increases the rate of directed assembly by screening the electrostatic forces and enhancing the effectiveness of short-range interactions at the microtubule ends.

van der Waals Interactions on the Mesoscale: Open-Science Implementation, Anisotropy, Retardation, and Solvent Effects.

PubMed

Dryden, Daniel M; Hopkins, Jaime C; Denoyer, Lin K; Poudel, Lokendra; Steinmetz, Nicole F; Ching, Wai-Yim; Podgornik, Rudolf; Parsegian, Adrian; French, Roger H

2015-09-22

The self-assembly of heterogeneous mesoscale systems is mediated by long-range interactions, including van der Waals forces. Diverse mesoscale architectures, built of optically and morphologically anisotropic elements such as DNA, collagen, single-walled carbon nanotubes, and inorganic materials, require a tool to calculate the forces, torques, interaction energies, and Hamaker coefficients that govern assembly in such systems. The mesoscale Lifshitz theory of van der Waals interactions can accurately describe solvent and temperature effects, retardation, and optically and morphologically anisotropic materials for cylindrical and planar interaction geometries. The Gecko Hamaker open-science software implementation of this theory enables new and sophisticated insights into the properties of important organic/inorganic systems: interactions show an extended range of magnitudes and retardation rates, DNA interactions show an imprint of base pair composition, certain SWCNT interactions display retardation-dependent nonmonotonicity, and interactions are mapped across a range of material systems in order to facilitate rational mesoscale design.

Phase diagram of the quantum Ising model with long-range interactions on an infinite-cylinder triangular lattice

NASA Astrophysics Data System (ADS)

Saadatmand, S. N.; Bartlett, S. D.; McCulloch, I. P.

2018-04-01

Obtaining quantitative ground-state behavior for geometrically-frustrated quantum magnets with long-range interactions is challenging for numerical methods. Here, we demonstrate that the ground states of these systems on two-dimensional lattices can be efficiently obtained using state-of-the-art translation-invariant variants of matrix product states and density-matrix renormalization-group algorithms. We use these methods to calculate the fully-quantitative ground-state phase diagram of the long-range interacting triangular Ising model with a transverse field on six-leg infinite-length cylinders and scrutinize the properties of the detected phases. We compare these results with those of the corresponding nearest neighbor model. Our results suggest that, for such long-range Hamiltonians, the long-range quantum fluctuations always lead to long-range correlations, where correlators exhibit power-law decays instead of the conventional exponential drops observed for short-range correlated gapped phases. Our results are relevant for comparisons with recent ion-trap quantum simulator experiments that demonstrate highly-controllable long-range spin couplings for several hundred ions.

Aging and functional brain networks

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

Tomasi D.; Tomasi, D.; Volkow, N.D.

2011-07-11

Aging is associated with changes in human brain anatomy and function and cognitive decline. Recent studies suggest the aging decline of major functional connectivity hubs in the 'default-mode' network (DMN). Aging effects on other networks, however, are largely unknown. We hypothesized that aging would be associated with a decline of short- and long-range functional connectivity density (FCD) hubs in the DMN. To test this hypothesis, we evaluated resting-state data sets corresponding to 913 healthy subjects from a public magnetic resonance imaging database using functional connectivity density mapping (FCDM), a voxelwise and data-driven approach, together with parallel computing. Aging was associatedmore » with pronounced long-range FCD decreases in DMN and dorsal attention network (DAN) and with increases in somatosensory and subcortical networks. Aging effects in these networks were stronger for long-range than for short-range FCD and were also detected at the level of the main functional hubs. Females had higher short- and long-range FCD in DMN and lower FCD in the somatosensory network than males, but the gender by age interaction effects were not significant for any of the networks or hubs. These findings suggest that long-range connections may be more vulnerable to aging effects than short-range connections and that, in addition to the DMN, the DAN is also sensitive to aging effects, which could underlie the deterioration of attention processes that occurs with aging.« less

Optical conductivity of an interacting Weyl liquid in the collisionless regime

NASA Astrophysics Data System (ADS)

Roy, Bitan; Juričić, Vladimir

2017-10-01

Optical conductivity (OC) can serve as a measure of correlation effects in a wide range of condensed-matter systems. We show that the long-range tail of the Coulomb interaction yields a universal correction to the OC in a three-dimensional Weyl semimetal σ (Ω ) =σ0(Ω ) [1 +1/N +1 ] , where σ0(Ω ) =N e02Ω /(12 h v ) is the OC in the noninteracting system, with v as the actual (renormalized) Fermi velocity of Weyl quasiparticles at frequency Ω , and e0 is the electron charge in vacuum. Such universal enhancement of OC, which depends only on the number of Weyl nodes near the Fermi level (N ), is a remarkable consequence of an intriguing conspiracy among the quantum-critical nature of an interacting Weyl liquid, marginal irrelevance of the long-range Coulomb interaction, and violation of hyperscaling in three dimensions, and can directly be measured in recently discovered Weyl as well as Dirac materials. By contrast, a local density-density interaction produces a nonuniversal correction to the OC, stemming from the nonrenormalizable nature of the corresponding interacting field theory.

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

Isobe, Hiroki; Fu, Liang

Here, we study the pairing symmetry of the interlayer paired state of composite fermions in quantum Hall bilayers. Based on the Halperin-Lee-Read (HLR) theory, the effect of the long-range Coulomb interaction and the internal Chern-Simons gauge fluctuation is analyzed with the random-phase approximation beyond the leading order contribution in small momentum expansion, and we observe that the interlayer paired states with a relative angular momentummore » $l=+1$ are energetically favored for filling ν=$$\\frac{1}2$$+$$\\frac{1}2$$ and $$\\frac{1}4$$+$$\\frac{1}4$$. The degeneracy between states with $±l$ is lifted by the interlayer density-current interaction arising from the interplay of the long-range Coulomb interaction and the Chern-Simons term in the HLR theory.« less

Topological phases in the Haldane model with spin–spin on-site interactions

NASA Astrophysics Data System (ADS)

Rubio-García, A.; García-Ripoll, J. J.

2018-04-01

Ultracold atom experiments allow the study of topological insulators, such as the non-interacting Haldane model. In this work we study a generalization of the Haldane model with spin–spin on-site interactions that can be implemented on such experiments. We focus on measuring the winding number, a topological invariant, of the ground state, which we compute using a mean-field calculation that effectively captures long-range correlations and a matrix product state computation in a lattice with 64 sites. Our main result is that we show how the topological phases present in the non-interacting model survive until the interactions are comparable to the kinetic energy. We also demonstrate the accuracy of our mean-field approach in efficiently capturing long-range correlations. Based on state-of-the-art ultracold atom experiments, we propose an implementation of our model that can give information about the topological phases.

Equilibrium, metastability, and hysteresis in a model spin-crossover material with nearest-neighbor antiferromagnetic-like and long-range ferromagnetic-like interactions

DOE PAGES

Rikvold, Per Arne; Brown, Gregory; Miyashita, Seiji; ...

2016-02-16

Phase diagrams and hysteresis loops were obtained by Monte Carlo simulations and a mean- field method for a simplified model of a spin-crossovermaterialwith a two-step transition between the high-spin and low-spin states. This model is a mapping onto a square-lattice S = 1/2 Ising model with antiferromagnetic nearest-neighbor and ferromagnetic Husimi-Temperley ( equivalent-neighbor) long-range interactions. Phase diagrams obtained by the two methods for weak and strong long-range interactions are found to be similar. However, for intermediate-strength long-range interactions, the Monte Carlo simulations show that tricritical points decompose into pairs of critical end points and mean-field critical points surrounded by horn-shapedmore » regions of metastability. Hysteresis loops along paths traversing the horn regions are strongly reminiscent of thermal two-step transition loops with hysteresis, recently observed experimentally in several spin-crossover materials. As a result, we believe analogous phenomena should be observable in experiments and simulations for many systems that exhibit competition between local antiferromagnetic-like interactions and long-range ferromagnetic-like interactions caused by elastic distortions.« less

Long-range electrostatic screening in ionic liquids

PubMed Central

Gebbie, Matthew A.; Dobbs, Howard A.; Valtiner, Markus; Israelachvili, Jacob N.

2015-01-01

Electrolyte solutions with high concentrations of ions are prevalent in biological systems and energy storage technologies. Nevertheless, the high interaction free energy and long-range nature of electrostatic interactions makes the development of a general conceptual picture of concentrated electrolytes a significant challenge. In this work, we study ionic liquids, single-component liquids composed solely of ions, in an attempt to provide a novel perspective on electrostatic screening in very high concentration (nonideal) electrolytes. We use temperature-dependent surface force measurements to demonstrate that the long-range, exponentially decaying diffuse double-layer forces observed across ionic liquids exhibit a pronounced temperature dependence: Increasing the temperature decreases the measured exponential (Debye) decay length, implying an increase in the thermally driven effective free-ion concentration in the bulk ionic liquids. We use our quantitative results to propose a general model of long-range electrostatic screening in ionic liquids, where thermally activated charge fluctuations, either free ions or correlated domains (quasiparticles), take on the role of ions in traditional dilute electrolyte solutions. This picture represents a crucial step toward resolving several inconsistencies surrounding electrostatic screening and charge transport in ionic liquids that have impeded progress within the interdisciplinary ionic liquids community. More broadly, our work provides a previously unidentified way of envisioning highly concentrated electrolytes, with implications for diverse areas of inquiry, ranging from designing electrochemical devices to rationalizing electrostatic interactions in biological systems. PMID:26040001

Correlations and enlarged superconducting phase of t -J⊥ chains of ultracold molecules on optical lattices

NASA Astrophysics Data System (ADS)

Manmana, Salvatore R.; Möller, Marcel; Gezzi, Riccardo; Hazzard, Kaden R. A.

2017-10-01

We compute physical properties across the phase diagram of the t -J⊥ chain with long-range dipolar interactions, which describe ultracold polar molecules on optical lattices. Our results obtained by the density-matrix renormalization group indicate that superconductivity is enhanced when the Ising component Jz of the spin-spin interaction and the charge component V are tuned to zero and even further by the long-range dipolar interactions. At low densities, a substantially larger spin gap is obtained. We provide evidence that long-range interactions lead to algebraically decaying correlation functions despite the presence of a gap. Although this has recently been observed in other long-range interacting spin and fermion models, the correlations in our case have the peculiar property of having a small and continuously varying exponent. We construct simple analytic models and arguments to understand the most salient features.

Basis convergence of range-separated density-functional theory.

PubMed

Franck, Odile; Mussard, Bastien; Luppi, Eleonora; Toulouse, Julien

2015-02-21

Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. We study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N2, and H2O) with cardinal number X of the Dunning basis sets cc - p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.

Long-range Coulomb interaction effects on the topological phase transitions between semimetals and insulators

NASA Astrophysics Data System (ADS)

Han, SangEun; Moon, Eun-Gook

2018-06-01

Topological states may be protected by a lattice symmetry in a class of topological semimetals. In three spatial dimensions, the Berry flux around gapless excitations in momentum space concretely defines a chirality, so a protecting symmetry may be referred to as a chiral symmetry. Prime examples include a Dirac semimetal (DSM) in a distorted spinel, BiZnSiO4, protected by a mirror symmetry, and a DSM in Na3Bi , protected by a rotational symmetry. In these states, topology and chiral symmetry are intrinsically tied. In this Rapid Communication, the characteristic interplay between a chiral symmetry order parameter and an instantaneous long-range Coulomb interaction is investigated with the standard renormalization group method. We show that a topological transition associated with chiral symmetry is stable under the presence of a Coulomb interaction and the electron velocity always becomes faster than the one of a chiral symmetry order parameter. Thus, the transition must not be relativistic, which implies that supersymmetry is intrinsically forbidden by the long-range Coulomb interaction. Asymptotically exact universal ratios of physical quantities such as the energy gap ratio are obtained, and connections with experiments and recent theoretical proposals are also discussed.

Compensation of the long-range beam-beam interactions as a path towards new configurations for the high luminosity LHC

DOE PAGES

Fartoukh, Stéphane; Valishev, Alexander; Papaphilippou, Yannis; ...

2015-12-01

Colliding bunch trains in a circular collider demands a certain crossing angle in order to separate the two beams transversely after the collision. The magnitude of this crossing angle is a complicated function of the bunch charge, the number of long-range beam-beam interactions, of β* and type of optics (flat or round), and possible compensation or additive effects between several low-β insertions in the ring depending on the orientation of the crossing plane at each interaction point. About 15 years ago, the use of current bearing wires was proposed at CERN in order to mitigate the long-range beam-beam effects [J.P. Koutchouk,more » CERN Report No. LHC-Project-Note 223, 2000], therefore offering the possibility to minimize the crossing angle with all the beneficial effects this might have: on the luminosity performance by reducing the need for crab-cavities or lowering their voltage, on the required aperture of the final focus magnets, on the strength of the orbit corrector involved in the crossing bumps, and finally on the heat load and radiation dose deposited in the final focus quadrupoles. In this paper, a semianalytical approach is developed for the compensation of the long-range beam-beam interactions with current wires. This reveals the possibility of achieving optimal correction through a careful adjustment of the aspect ratio of the β functions at the wire position. We consider the baseline luminosity upgrade plan of the Large Hadron Collider (HL-LHC project), and compare it to alternative scenarios, or so-called ''configurations,'' where modifications are applied to optics, crossing angle, or orientation of the crossing plane in the two low-β insertions of the ring. Furthermore, for all these configurations, the beneficial impact of beam-beam compensation devices is then demonstrated on the tune footprint, the dynamical aperture, and/or the frequency map analysis of the nonlinear beam dynamics as the main figures of merit.« less

Improving the Lieb-Robinson Bound for Long-Range Interactions

NASA Astrophysics Data System (ADS)

Matsuta, Takuro; Koma, Tohru; Nakamura, Shu

2017-02-01

We improve the Lieb-Robinson bound for a wide class of quantum many-body systems with long-range interactions decaying by power law. As an application, we show that the group velocity of information propagation grows by power law in time for such systems, whereas systems with short-range interactions exhibit a finite group velocity as shown by Lieb and Robinson.

Order of wetting transitions in electrolyte solutions.

PubMed

Ibagon, Ingrid; Bier, Markus; Dietrich, S

2014-05-07

For wetting films in dilute electrolyte solutions close to charged walls we present analytic expressions for their effective interface potentials. The analysis of these expressions renders the conditions under which corresponding wetting transitions can be first- or second-order. Within mean field theory we consider two models, one with short- and one with long-ranged solvent-solvent and solvent-wall interactions. The analytic results reveal in a transparent way that wetting transitions in electrolyte solutions, which occur far away from their critical point (i.e., the bulk correlation length is less than half of the Debye length) are always first-order if the solvent-solvent and solvent-wall interactions are short-ranged. In contrast, wetting transitions close to the bulk critical point of the solvent (i.e., the bulk correlation length is larger than the Debye length) exhibit the same wetting behavior as the pure, i.e., salt-free, solvent. If the salt-free solvent is governed by long-ranged solvent-solvent as well as long-ranged solvent-wall interactions and exhibits critical wetting, adding salt can cause the occurrence of an ion-induced first-order thin-thick transition which precedes the subsequent continuous wetting as for the salt-free solvent.

Effects of Coulomb Repulsion on the Phase Diagram of the Asakura-Oosawa Model

NASA Astrophysics Data System (ADS)

Haaga, Jason; Pemberton, Elizabeth; Gunton, James; Rickman, Jeffrey

We investigate the effect of adding a screened Coulomb charge to a model colloidal system interacting via the Asakura-Oosawa depletion potential. This model has previously been used to study the early stages of amelogenin self-assembly, a crucial process in the formation of dental enamel, by Li et al (BiophysicalJournal 101, 2502 (2011). By employing Monte Carlo simulations, we explore the role of interaction strengths and ranges on phase behavior. We find that charge strength and range have a strong influence on the stable, in the case of long range depletion potential, or metastable, in the case of short range depletion, fluid-fluid phase separation. Coulomb repulsion narrows and flattens the coexistence curve with increasing charge. This talk will also discuss solid-solid transitions present for certain interaction ranges. This work is supported by the G. Harold and Leila Y. Mathers Foundation.

Entanglement and fluctuations in the XXZ model with power-law interactions

NASA Astrophysics Data System (ADS)

Frérot, Irénée; Naldesi, Piero; Roscilde, Tommaso

2017-06-01

We investigate the ground-state properties of the spin-1 /2 XXZ model with power-law-decaying (1 /rα ) interactions, which describe spins interacting with long-range transverse (XX) ferromagnetic interactions and longitudinal (Z) antiferromagnetic interactions, or hard-core bosons with long-range repulsion and hopping. The long-range nature of the couplings allows us to quantitatively study the spectral, correlation, and entanglement properties of the system by making use of linear spin-wave theory, supplemented with density-matrix renormalization group in one-dimensional systems. Our most important prediction is the existence of three distinct coupling regimes, depending on the decay exponent α and number of dimensions d : (1) a short-range regime for α >d +σc (where σc=1 in the gapped Néel antiferromagnetic phase exhibited by the XXZ model, and σc=2 in the gapless XY ferromagnetic phase), sharing the same properties as those of finite-range interactions (α =∞ ); (2) a long-range regime α

Improved numerical methods for infinite spin chains with long-range interactions

NASA Astrophysics Data System (ADS)

Nebendahl, V.; Dür, W.

2013-02-01

We present several improvements of the infinite matrix product state (iMPS) algorithm for finding ground states of one-dimensional quantum systems with long-range interactions. As a main ingredient, we introduce the superposed multioptimization method, which allows an efficient optimization of exponentially many MPS of different lengths at different sites all in one step. Here, the algorithm becomes protected against position-dependent effects as caused by spontaneously broken translational invariance. So far, these have been a major obstacle to convergence for the iMPS algorithm if no prior knowledge of the system's translational symmetry was accessible. Further, we investigate some more general methods to speed up calculations and improve convergence, which might be partially interesting in a much broader context, too. As a more special problem, we also look into translational invariant states close to an invariance-breaking phase transition and show how to avoid convergence into wrong local minima for such systems. Finally, we apply these methods to polar bosons with long-range interactions. We calculate several detailed Devil's staircases with the corresponding phase diagrams and investigate some supersolid properties.

Optical properties of an atomic ensemble coupled to a band edge of a photonic crystal waveguide

NASA Astrophysics Data System (ADS)

Munro, Ewan; Kwek, Leong Chuan; Chang, Darrick E.

2017-08-01

We study the optical properties of an ensemble of two-level atoms coupled to a 1D photonic crystal waveguide (PCW), which mediates long-range coherent dipole-dipole interactions between the atoms. We show that the long-range interactions can dramatically alter the linear and nonlinear optical behavior, as compared to a typical atomic ensemble. In particular, in the linear regime, we find that the transmission spectrum contains multiple transmission dips, whose properties we characterize. Moreover, we show how the linear spectrum may be used to infer the number of atoms present in the system, constituting an important experimental tool in a regime where techniques for conventional ensembles break down. We also show that some of the transmission dips are associated with an effective ‘two-level’ resonance that forms due to the long-range interactions. In particular, under strong global driving and appropriate conditions, we find that the atomic ensemble is only capable of absorbing and emitting single collective excitations at a time. Our results are of direct relevance to atom-PCW experiments that should soon be realizable.

Crystals of Janus colloids at various interaction ranges

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

Preisler, Z.; Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 5, 3584 CC Utrecht; Vissers, T.

We investigate the effect of interaction range on the phase behaviour of Janus particles with a Kern-Frenkel potential. Specifically, we study interaction ranges Δ = 0.1σ, 0.3σ, 0.4σ, 0.5σ with σ the particle diameter, and use variable box shape simulations to predict crystal structures. We found that changing the interaction range beyond 0.2σ drastically increases the variety of possible crystal structures. In addition to close-packed structures, we find body-centered tetragonal and AA-stacked hexagonal crystals, as well as several lamellar crystals. For long interaction ranges and low temperatures, we also observe an extremely large number of metastable structures which compete withmore » the thermodynamically stable ones. These competing structures hinder the detection of the lowest-energy crystal structures, and are also likely to interfere with the spontaneous formation of the ground-state structure. Finally, we determine the gas-liquid coexistence curves for several interaction ranges, and observe that these are metastable with respect to crystallization.« less

Electrostatics, structure prediction, and the energy landscapes for protein folding and binding.

PubMed

Tsai, Min-Yeh; Zheng, Weihua; Balamurugan, D; Schafer, Nicholas P; Kim, Bobby L; Cheung, Margaret S; Wolynes, Peter G

2016-01-01

While being long in range and therefore weakly specific, electrostatic interactions are able to modulate the stability and folding landscapes of some proteins. The relevance of electrostatic forces for steering the docking of proteins to each other is widely acknowledged, however, the role of electrostatics in establishing specifically funneled landscapes and their relevance for protein structure prediction are still not clear. By introducing Debye-Hückel potentials that mimic long-range electrostatic forces into the Associative memory, Water mediated, Structure, and Energy Model (AWSEM), a transferable protein model capable of predicting tertiary structures, we assess the effects of electrostatics on the landscapes of thirteen monomeric proteins and four dimers. For the monomers, we find that adding electrostatic interactions does not improve structure prediction. Simulations of ribosomal protein S6 show, however, that folding stability depends monotonically on electrostatic strength. The trend in predicted melting temperatures of the S6 variants agrees with experimental observations. Electrostatic effects can play a range of roles in binding. The binding of the protein complex KIX-pKID is largely assisted by electrostatic interactions, which provide direct charge-charge stabilization of the native state and contribute to the funneling of the binding landscape. In contrast, for several other proteins, including the DNA-binding protein FIS, electrostatics causes frustration in the DNA-binding region, which favors its binding with DNA but not with its protein partner. This study highlights the importance of long-range electrostatics in functional responses to problems where proteins interact with their charged partners, such as DNA, RNA, as well as membranes. © 2015 The Protein Society.

Interlayer Pairing Symmetry of Composite Fermions in Quantum Hall Bilayers

DOE PAGES

Isobe, Hiroki; Fu, Liang

2017-04-17

Here, we study the pairing symmetry of the interlayer paired state of composite fermions in quantum Hall bilayers. Based on the Halperin-Lee-Read (HLR) theory, the effect of the long-range Coulomb interaction and the internal Chern-Simons gauge fluctuation is analyzed with the random-phase approximation beyond the leading order contribution in small momentum expansion, and we observe that the interlayer paired states with a relative angular momentummore » $l=+1$ are energetically favored for filling ν=$$\\frac{1}2$$+$$\\frac{1}2$$ and $$\\frac{1}4$$+$$\\frac{1}4$$. The degeneracy between states with $±l$ is lifted by the interlayer density-current interaction arising from the interplay of the long-range Coulomb interaction and the Chern-Simons term in the HLR theory.« less

Basis convergence of range-separated density-functional theory

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

Franck, Odile, E-mail: odile.franck@etu.upmc.fr; Mussard, Bastien, E-mail: bastien.mussard@upmc.fr; CNRS, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris

2015-02-21

Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. Wemore » study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N{sub 2}, and H{sub 2}O) with cardinal number X of the Dunning basis sets cc − p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.« less

Active hydrodynamics of synchronization and ordering in moving oscillators

NASA Astrophysics Data System (ADS)

Banerjee, Tirthankar; Basu, Abhik

2017-08-01

The nature of emergent collective behaviors of moving interacting physical agents is a long-standing open issue in physical and biological systems alike. This calls for studies on the control of synchronization and the degree of order in a collection of diffusively moving noisy oscillators. We address this by constructing a generic hydrodynamic theory for active phase fluctuations in a collection of a large number of nearly-phase-coherent moving oscillators in two dimensions. Our theory describes the general situation where phase fluctuations and oscillator mobility mutually affect each other. We show that the interplay between the active effects and the mobility of the oscillators leads to a variety of phenomena, ranging from synchronization with long-range, nearly-long-range, and quasi-long-range orders to instabilities and desynchronization with short-range order of the oscillator phases. We highlight the complex dependences of synchronization on the active effects. These should be testable in wide-ranging systems, e.g., oscillating chemical reactions in the presence of different reaction inhibitors and facilitators, live oriented cytoskeletal extracts, and vertebrate segmentation clocks.

First-principles supercell calculations of small polarons with proper account for long-range polarization effects

NASA Astrophysics Data System (ADS)

Kokott, Sebastian; Levchenko, Sergey V.; Rinke, Patrick; Scheffler, Matthias

2018-03-01

We present a density functional theory (DFT) based supercell approach for modeling small polarons with proper account for the long-range elastic response of the material. Our analysis of the supercell dependence of the polaron properties (e.g., atomic structure, binding energy, and the polaron level) reveals long-range electrostatic effects and the electron–phonon (el–ph) interaction as the two main contributors. We develop a correction scheme for DFT polaron calculations that significantly reduces the dependence of polaron properties on the DFT exchange-correlation functional and the size of the supercell in the limit of strong el–ph coupling. Using our correction approach, we present accurate all-electron full-potential DFT results for small polarons in rocksalt MgO and rutile TiO2.

Stable swarming using adaptive long-range interactions

NASA Astrophysics Data System (ADS)

Gorbonos, Dan; Gov, Nir S.

2017-04-01

Sensory mechanisms in biology, from cells to humans, have the property of adaptivity, whereby the response produced by the sensor is adapted to the overall amplitude of the signal, reducing the sensitivity in the presence of strong stimulus, while increasing it when it is weak. This property is inherently energy consuming and a manifestation of the nonequilibrium nature of living organisms. We explore here how adaptivity affects the effective forces that organisms feel due to others in the context of a uniform swarm, in both two and three dimensions. The interactions between the individuals are taken to be attractive and long-range and of power-law form. We find that the effects of adaptivity inside the swarm are dramatic, where the effective forces decrease (or remain constant) with increasing swarm density. Linear stability analysis demonstrates how this property prevents collapse (Jeans instability), when the forces are adaptive. Adaptivity therefore endows swarms with a natural mechanism for self-stabilization.

Probing New Long-Range Interactions by Isotope Shift Spectroscopy

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

Berengut, Julian C.; Budker, Dmitry; Delaunay, Cédric

We explore a method to probe new long- and intermediate-range interactions using precision atomic isotope shift spectroscopy. We develop a formalism to interpret linear King plots as bounds on new physics with minimal theory inputs. We focus only on bounding the new physics contributions that can be calculated independently of the standard model nuclear effects. We apply our method to existing Ca + data and project its sensitivity to conjectured new bosons with spin-independent couplings to the electron and the neutron using narrow transitions in other atoms and ions, specifically, Sr and Yb. Future measurements are expected to improve themore » relative precision by 5 orders of magnitude, and they can potentially lead to an unprecedented sensitivity for bosons within the 0.3 to 10 MeV mass range.« less

Probing New Long-Range Interactions by Isotope Shift Spectroscopy.

PubMed

Berengut, Julian C; Budker, Dmitry; Delaunay, Cédric; Flambaum, Victor V; Frugiuele, Claudia; Fuchs, Elina; Grojean, Christophe; Harnik, Roni; Ozeri, Roee; Perez, Gilad; Soreq, Yotam

2018-03-02

We explore a method to probe new long- and intermediate-range interactions using precision atomic isotope shift spectroscopy. We develop a formalism to interpret linear King plots as bounds on new physics with minimal theory inputs. We focus only on bounding the new physics contributions that can be calculated independently of the standard model nuclear effects. We apply our method to existing Ca^{+} data and project its sensitivity to conjectured new bosons with spin-independent couplings to the electron and the neutron using narrow transitions in other atoms and ions, specifically, Sr and Yb. Future measurements are expected to improve the relative precision by 5 orders of magnitude, and they can potentially lead to an unprecedented sensitivity for bosons within the 0.3 to 10 MeV mass range.

Probing New Long-Range Interactions by Isotope Shift Spectroscopy

DOE PAGES

Berengut, Julian C.; Budker, Dmitry; Delaunay, Cédric; ...

2018-02-26

We explore a method to probe new long- and intermediate-range interactions using precision atomic isotope shift spectroscopy. We develop a formalism to interpret linear King plots as bounds on new physics with minimal theory inputs. We focus only on bounding the new physics contributions that can be calculated independently of the standard model nuclear effects. We apply our method to existing Ca + data and project its sensitivity to conjectured new bosons with spin-independent couplings to the electron and the neutron using narrow transitions in other atoms and ions, specifically, Sr and Yb. Future measurements are expected to improve themore » relative precision by 5 orders of magnitude, and they can potentially lead to an unprecedented sensitivity for bosons within the 0.3 to 10 MeV mass range.« less

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

Rikvold, Per Arne; Brown, Gregory; Miyashita, Seiji

Phase diagrams and hysteresis loops were obtained by Monte Carlo simulations and a mean- field method for a simplified model of a spin-crossovermaterialwith a two-step transition between the high-spin and low-spin states. This model is a mapping onto a square-lattice S = 1/2 Ising model with antiferromagnetic nearest-neighbor and ferromagnetic Husimi-Temperley ( equivalent-neighbor) long-range interactions. Phase diagrams obtained by the two methods for weak and strong long-range interactions are found to be similar. However, for intermediate-strength long-range interactions, the Monte Carlo simulations show that tricritical points decompose into pairs of critical end points and mean-field critical points surrounded by horn-shapedmore » regions of metastability. Hysteresis loops along paths traversing the horn regions are strongly reminiscent of thermal two-step transition loops with hysteresis, recently observed experimentally in several spin-crossover materials. As a result, we believe analogous phenomena should be observable in experiments and simulations for many systems that exhibit competition between local antiferromagnetic-like interactions and long-range ferromagnetic-like interactions caused by elastic distortions.« less

Can forest watershed management mitigate climate change effects on water resources

Treesearch

James M. Vose; Chelcy R. Ford; Stephanie Laseter; Salli Dymond; Ge Sun; Mary Beth Adams; Stephen Sebestyen; John Campbell; Charlie Luce; Devendra Amatya; Kelly Elder; Tamara Heartsill Scalley

2012-01-01

Long-term hydrology and climate data from United States Forest Service Experimental Forests and Ranges (EFR) provide critical information on the interactions among climate, streamflow, and forest management practices. We examined the relationships among streamflow responses to climate variation and forest management using long-term data. Analysis of climate data from a...

Acoustically mediated long-range interaction among multiple spherical particles exposed to a plane standing wave

NASA Astrophysics Data System (ADS)

Zhang, Shenwei; Qiu, Chunyin; Wang, Mudi; Ke, Manzhu; Liu, Zhengyou

2016-11-01

In this work, we study the acoustically mediated interaction forces among multiple well-separated spherical particles trapped in the same node or antinode plane of a standing wave. An analytical expression of the acoustic interaction force is derived, which is accurate even for the particles beyond the Rayleigh limit. Interestingly, the multi-particle system can be decomposed into a series of independent two-particle systems described by pairwise interactions. Each pairwise interaction is a long-range interaction, as characterized by a soft oscillatory attenuation (at the power exponent of n = -1 or -2). The vector additivity of the acoustic interaction force, which is not well expected considering the nonlinear nature of the acoustic radiation force, is greatly useful for exploring a system consisting of a large number of particles. The capability of self-organizing a big particle cluster can be anticipated through such acoustically controllable long-range interaction.

Observation of Dipolar Spin-Exchange Interactions with Polar Molecules in a Lattice

DTIC Science & Technology

2013-01-01

extend beyond nearest neighbours. This allows coherent spin dynamics to persist even for gases with relatively high entropy and low lattice filling...dynamics to persist even for gases with relatively high entropy and low lat- tice filling. While measured effects of dipolar interactions in ultracold...limits superexchange to nearest-neighbor interactions and requires extremely low temperature and entropy . In contrast, long-range dipolar

Modeling of Internet Influence on Group Emotion

NASA Astrophysics Data System (ADS)

Czaplicka, Agnieszka; Hołyst, Janusz A.

Long-range interactions are introduced to a two-dimensional model of agents with time-dependent internal variables ei = 0, ±1 corresponding to valencies of agent emotions. Effects of spontaneous emotion emergence and emotional relaxation processes are taken into account. The valence of agent i depends on valencies of its four nearest neighbors but it is also influenced by long-range interactions corresponding to social relations developed for example by Internet contacts to a randomly chosen community. Two types of such interactions are considered. In the first model the community emotional influence depends only on the sign of its temporary emotion. When the coupling parameter approaches a critical value a phase transition takes place and as result for larger coupling constants the mean group emotion of all agents is nonzero over long time periods. In the second model the community influence is proportional to magnitude of community average emotion. The ordered emotional phase was here observed for a narrow set of system parameters.

Heat transport in oscillator chains with long-range interactions coupled to thermal reservoirs.

PubMed

Iubini, Stefano; Di Cintio, Pierfrancesco; Lepri, Stefano; Livi, Roberto; Casetti, Lapo

2018-03-01

We investigate thermal conduction in arrays of long-range interacting rotors and Fermi-Pasta-Ulam (FPU) oscillators coupled to two reservoirs at different temperatures. The strength of the interaction between two lattice sites decays as a power α of the inverse of their distance. We point out the necessity of distinguishing between energy flows towards or from the reservoirs and those within the system. We show that energy flow between the reservoirs occurs via a direct transfer induced by long-range couplings and a diffusive process through the chain. To this aim, we introduce a decomposition of the steady-state heat current that explicitly accounts for such direct transfer of energy between the reservoir. For 0≤α<1, the direct transfer term dominates, meaning that the system can be effectively described as a set of oscillators each interacting with the thermal baths. Also, the heat current exchanged with the reservoirs depends on the size of the thermalized regions: In the case in which such size is proportional to the system size N, the stationary current is independent on N. For α>1, heat transport mostly occurs through diffusion along the chain: For the rotors transport is normal, while for FPU the data are compatible with an anomalous diffusion, possibly with an α-dependent characteristic exponent.

Heat transport in oscillator chains with long-range interactions coupled to thermal reservoirs

NASA Astrophysics Data System (ADS)

Iubini, Stefano; Di Cintio, Pierfrancesco; Lepri, Stefano; Livi, Roberto; Casetti, Lapo

2018-03-01

We investigate thermal conduction in arrays of long-range interacting rotors and Fermi-Pasta-Ulam (FPU) oscillators coupled to two reservoirs at different temperatures. The strength of the interaction between two lattice sites decays as a power α of the inverse of their distance. We point out the necessity of distinguishing between energy flows towards or from the reservoirs and those within the system. We show that energy flow between the reservoirs occurs via a direct transfer induced by long-range couplings and a diffusive process through the chain. To this aim, we introduce a decomposition of the steady-state heat current that explicitly accounts for such direct transfer of energy between the reservoir. For 0 ≤α <1 , the direct transfer term dominates, meaning that the system can be effectively described as a set of oscillators each interacting with the thermal baths. Also, the heat current exchanged with the reservoirs depends on the size of the thermalized regions: In the case in which such size is proportional to the system size N , the stationary current is independent on N . For α >1 , heat transport mostly occurs through diffusion along the chain: For the rotors transport is normal, while for FPU the data are compatible with an anomalous diffusion, possibly with an α -dependent characteristic exponent.

Novel Quantum Criticality in Two Dimensional Topological Phase transitions

PubMed Central

Cho, Gil Young; Moon, Eun-Gook

2016-01-01

Topological quantum phase transitions intrinsically intertwine self-similarity and topology of many-electron wave-functions, and divining them is one of the most significant ways to advance understanding in condensed matter physics. Our focus is to investigate an unconventional class of the transitions between insulators and Dirac semimetals whose description is beyond conventional pseudo relativistic Dirac Hamiltonian. At the transition without the long-range Coulomb interaction, the electronic energy dispersion along one direction behaves like a relativistic particle, linear in momentum, but along the other direction it behaves like a non-relativistic particle, quadratic in momentum. Various physical systems ranging from TiO2-VO2 heterostructure to organic material α-(BEDT-TTF)2I3 under pressure have been proposed to have such anisotropic dispersion relation. Here, we discover a novel quantum criticality at the phase transition by incorporating the long range Coulomb interaction. Unique interplay between the Coulomb interaction and electronic critical modes enforces not only the anisotropic renormalization of the Coulomb interaction but also marginally modified electronic excitation. In connection with experiments, we investigate several striking effects in physical observables of our novel criticality. PMID:26791803

Long-range intercellular Ca2+ wave patterns

NASA Astrophysics Data System (ADS)

Tabi, C. B.; Maïna, I.; Mohamadou, A.; Ekobena, H. P. F.; Kofané, T. C.

2015-10-01

Modulational instability is utilized to investigate intercellular Ca2+ wave propagation in an array of diffusively coupled cells. Cells are supposed to be connected via paracrine signaling, where long-range effects, due to the presence of extracellular messengers, are included. The multiple-scale expansion is used to show that the whole dynamics of Ca2+ waves, from the endoplasmic reticulum to the cytosol, can be reduced to a single differential-difference nonlinear equation whose solutions are assumed to be plane waves. Their linear stability analysis is studied, with emphasis on the impact of long-range coupling, via the range parameter s. It is shown that s, as well as the number of interacting cells, importantly modifies the features of modulational instability, as small values of s imply a strong coupling, and increasing its value rather reduces the problem to a first-neighbor one. Our theoretical findings are numerically tested, as the generic equations are fully integrated, leading to the emergence of nonlinear patterns of Ca2+ waves. Strong long-range coupling is pictured by extended trains of breather-like structures whose frequency decreases with increasing s. We also show numerically that the number of interacting cells plays on the spatio-temporal formation of Ca2+ patterns, whilst the quasi-perfect intercellular communication depends on the paracrine coupling parameter.

Dark matter, long-range forces, and large-scale structure

NASA Technical Reports Server (NTRS)

Gradwohl, Ben-Ami; Frieman, Joshua A.

1992-01-01

If the dark matter in galaxies and clusters is nonbaryonic, it can interact with additional long-range fields that are invisible to experimental tests of the equivalence principle. We discuss the astrophysical and cosmological implications of a long-range force coupled only to the dark matter and find rather tight constraints on its strength. If the force is repulsive (attractive), the masses of galaxy groups and clusters (and the mean density of the universe inferred from them) have been systematically underestimated (overestimated). We explore the consequent effects on the two-point correlation function, large-scale velocity flows, and microwave background anisotropies, for models with initial scale-invariant adiabatic perturbations and cold dark matter.

Molecular-scale tribology of amorphous carbon coatings: effects of film thickness, adhesion, and long-range interactions.

PubMed

Gao, G T; Mikulski, Paul T; Harrison, Judith A

2002-06-19

Classical molecular dynamics simulations have been conducted to investigate the atomic-scale friction and wear when hydrogen-terminated diamond (111) counterfaces are in sliding contact with diamond (111) surfaces coated with amorphous, hydrogen-free carbon films. Two films, with approximately the same ratio of sp(3)-to-sp(2) carbon, but different thicknesses, have been examined. Both systems give a similar average friction in the load range examined. Above a critical load, a series of tribochemical reactions occur resulting in a significant restructuring of the film. This restructuring is analogous to the "run-in" observed in macroscopic friction experiments and reduces the friction. The contribution of adhesion between the probe (counterface) and the sample to friction was examined by varying the saturation of the counterface. Decreasing the degree of counterface saturation, by reducing the hydrogen termination, increases the friction. Finally, the contribution of long-range interactions to friction was examined by using two potential energy functions that differ only in their long-range forces to examine friction in the same system.

Anomalous finite-size effect due to quasidegenerate phases in triangular antiferromagnets with long-range interactions and mapping to the generalized six-state clock model

NASA Astrophysics Data System (ADS)

Nishino, Masamichi; Miyashita, Seiji

2016-11-01

The effect of long-range (LR) interactions on frustrated-spin models is an interesting problem, which provides rich ordering processes. We study the effect of LR interactions on triangular Ising antiferromagnets with the next-nearest-neighbor ferromagnetic interaction (TIAFF). In the thermodynamic limit, the LRTIAFF model should reproduce the corresponding mean-field results, in which successive phase transitions occur among various phases, i.e., the disordered paramagnetic phase, so-called partially disordered phase, three-sublattice ferrimagnetic phase, and two-sublattice ferrimagnetic phase. In the present paper we focus on the magnetic susceptibility at the transition point between the two-sublattice ferrimagnetic and the disordered paramagnetic phases at relatively large ferromagnetic interactions. In the mean-field analysis, the magnetic susceptibility shows no divergence at the transition point. In contrast, a divergencelike enhancement of the susceptibility is observed in Monte Carlo simulations in finite-size systems. We investigate the origin of this difference and find that it is attributed to a virtual degeneracy of the free energies of the partially disordered and 2-FR phases. We also exploit a generalized six-state clock model with an LR interaction, which is a more general system with Z6 symmetry. We discuss the phase diagram of this model and find that it exhibits richer transition patterns and contains the physics of the LRTIAFF model.

The nuclear contacts and short range correlations in nuclei

NASA Astrophysics Data System (ADS)

Weiss, R.; Cruz-Torres, R.; Barnea, N.; Piasetzky, E.; Hen, O.

2018-05-01

Atomic nuclei are complex strongly interacting systems and their exact theoretical description is a long-standing challenge. An approximate description of nuclei can be achieved by separating its short and long range structure. This separation of scales stands at the heart of the nuclear shell model and effective field theories that describe the long-range structure of the nucleus using a mean-field approximation. We present here an effective description of the complementary short-range structure using contact terms and stylized two-body asymptotic wave functions. The possibility to extract the nuclear contacts from experimental data is presented. Regions in the two-body momentum distribution dominated by high-momentum, close-proximity, nucleon pairs are identified and compared to experimental data. The amount of short-range correlated (SRC) nucleon pairs is determined and compared to measurements. Non-combinatorial isospin symmetry for SRC pairs is identified. The obtained one-body momentum distributions indicate dominance of SRC pairs above the nuclear Fermi-momentum.

Long-Range Structural Effects of a Charcot-Marie-Tooth Disease-Causing Mutation in Human Glycyl-TRNA Synthetase

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

Xie, W.; Nangle, L.A.; Zhang, W.

2009-06-04

Functional expansion of specific tRNA synthetases in higher organisms is well documented. These additional functions may explain why dominant mutations in glycyl-tRNA synthetase (GlyRS) and tyrosyl-tRNA synthetase cause Charcot-Marie-Tooth (CMT) disease, the most common heritable disease of the peripheral nervous system. At least 10 disease-causing mutant alleles of GlyRS have been annotated. These mutations scatter broadly across the primary sequence and have no apparent unifying connection. Here we report the structure of wild type and a CMT-causing mutant (G526R) of homodimeric human GlyRS. The mutation is at the site for synthesis of glycyl-adenylate, but the rest of the two structuresmore » are closely similar. Significantly, the mutant form diffracts to a higher resolution and has a greater dimer interface. The extra dimer interactions are located {approx}30 {angstrom} away from the G526R mutation. Direct experiments confirm the tighter dimer interaction of the G526R protein. The results suggest the possible importance of subtle, long-range structural effects of CMT-causing mutations at the dimer interface. From analysis of a third crystal, an appended motif, found in higher eukaryote GlyRSs, seems not to have a role in these long-range effects.« less

Non-thermalization in trapped atomic ion spin chains

NASA Astrophysics Data System (ADS)

Hess, P. W.; Becker, P.; Kaplan, H. B.; Kyprianidis, A.; Lee, A. C.; Neyenhuis, B.; Pagano, G.; Richerme, P.; Senko, C.; Smith, J.; Tan, W. L.; Zhang, J.; Monroe, C.

2017-10-01

Linear arrays of trapped and laser-cooled atomic ions are a versatile platform for studying strongly interacting many-body quantum systems. Effective spins are encoded in long-lived electronic levels of each ion and made to interact through laser-mediated optical dipole forces. The advantages of experiments with cold trapped ions, including high spatio-temporal resolution, decoupling from the external environment and control over the system Hamiltonian, are used to measure quantum effects not always accessible in natural condensed matter samples. In this review, we highlight recent work using trapped ions to explore a variety of non-ergodic phenomena in long-range interacting spin models, effects that are heralded by the memory of out-of-equilibrium initial conditions. We observe long-lived memory in static magnetizations for quenched many-body localization and prethermalization, while memory is preserved in the periodic oscillations of a driven discrete time crystal state. This article is part of the themed issue 'Breakdown of ergodicity in quantum systems: from solids to synthetic matter'.

Non-thermalization in trapped atomic ion spin chains.

PubMed

Hess, P W; Becker, P; Kaplan, H B; Kyprianidis, A; Lee, A C; Neyenhuis, B; Pagano, G; Richerme, P; Senko, C; Smith, J; Tan, W L; Zhang, J; Monroe, C

2017-12-13

Linear arrays of trapped and laser-cooled atomic ions are a versatile platform for studying strongly interacting many-body quantum systems. Effective spins are encoded in long-lived electronic levels of each ion and made to interact through laser-mediated optical dipole forces. The advantages of experiments with cold trapped ions, including high spatio-temporal resolution, decoupling from the external environment and control over the system Hamiltonian, are used to measure quantum effects not always accessible in natural condensed matter samples. In this review, we highlight recent work using trapped ions to explore a variety of non-ergodic phenomena in long-range interacting spin models, effects that are heralded by the memory of out-of-equilibrium initial conditions. We observe long-lived memory in static magnetizations for quenched many-body localization and prethermalization, while memory is preserved in the periodic oscillations of a driven discrete time crystal state.This article is part of the themed issue 'Breakdown of ergodicity in quantum systems: from solids to synthetic matter'. © 2017 The Author(s).

Anomalous dynamical phase in quantum spin chains with long-range interactions

NASA Astrophysics Data System (ADS)

Homrighausen, Ingo; Abeling, Nils O.; Zauner-Stauber, Valentin; Halimeh, Jad C.

2017-09-01

The existence or absence of nonanalytic cusps in the Loschmidt-echo return rate is traditionally employed to distinguish between a regular dynamical phase (regular cusps) and a trivial phase (no cusps) in quantum spin chains after a global quench. However, numerical evidence in a recent study (J. C. Halimeh and V. Zauner-Stauber, arXiv:1610.02019) suggests that instead of the trivial phase, a distinct anomalous dynamical phase characterized by a novel type of nonanalytic cusps occurs in the one-dimensional transverse-field Ising model when interactions are sufficiently long range. Using an analytic semiclassical approach and exact diagonalization, we show that this anomalous phase also arises in the fully connected case of infinite-range interactions, and we discuss its defining signature. Our results show that the transition from the regular to the anomalous dynamical phase coincides with Z2-symmetry breaking in the infinite-time limit, thereby showing a connection between two different concepts of dynamical criticality. Our work further expands the dynamical phase diagram of long-range interacting quantum spin chains, and can be tested experimentally in ion-trap setups and ultracold atoms in optical cavities, where interactions are inherently long range.

Elastic interaction among transition metals in one-dimensional spin-crossover solids

NASA Astrophysics Data System (ADS)

Boukheddaden, K.; Miyashita, S.; Nishino, M.

2007-03-01

We present an exact examination of a one-dimensional (1D) spin-phonon model describing the thermodynamical properties of spin-crossover (SC) solids. This model has the advantage of giving a physical mechanism for the interaction between the SC units. The origin of the interaction comes from the fact that the elastic constant of the spring linking two atoms depends on their electronic states. This leads to local variation of the elastic constant. Up to now, all the statistical studies of this model have been performed in the frame of the mean-field (MF) approach, which is not adequate to describe 1D systems with short-range interactions. An alternative method, based on the variational approach and taking into account the short-range correlations between neighboring molecules, was also suggested, but it consists in an extension of the previous MF approximation. Here, we solve exactly this Hamiltonian in the frame of classical statistical mechanics using the transfer-matrix technique. The temperature dependence of the high spin fraction and that of the total energy are obtained analytically. Our results clearly show that there is a clear tendency to a sharp transition when we tune the elastic constants adequately, which indicates that first-order phase transition takes place at higher dimensions. In addition, we demonstrate the existence of an interesting isomorphism between the present model and Ising model under effective interaction and effective ligand field energy, in which both depend linearly on temperature and both come from the phonon contribution. We have also studied the effect of the pressure (the tension) on the thermodynamical properties of the high spin (HS) fraction and have found a nontrivial pressure effect that while for weak tension values, the low spin state is stabilized for the pressure above a threshold value, it enhances the interaction between the HS states. Finally, we have also introduced elastic interactions between the chains. Treating exactly (in mean field) the intrachain (interchain) contributions, we found that our model leads us to obtain first-order spin transitions when both short- and long-range interactions are ferroelastic. We show also that competing (antiferroelastic short-range and ferroelastic long-range) interactions between spin-state ions reproduce qualitatively the two-step-like spin-crossover transitions.

Long-wavelength instabilities in a system of interacting active particles

NASA Astrophysics Data System (ADS)

Fazli, Zahra; Najafi, Ali

2018-02-01

Based on a microscopic model, we develop a continuum description for a suspension of microscopic self-propelled particles. With this continuum description we study the role of long-range interactions in destabilizing macroscopic ordered phases that are developed by short-range interactions. Long-wavelength fluctuations can destabilize both isotropic and symmetry-broken polar phases in a suspension of dipolar particles. The instabilities in a suspension of pullers (pushers) arise from splay (bend) fluctuations. Such instabilities are not seen in a suspension of quadrupolar particles.

Sampling Long- versus Short-Range Interactions Defines the Ability of Force Fields To Reproduce the Dynamics of Intrinsically Disordered Proteins.

PubMed

Mercadante, Davide; Wagner, Johannes A; Aramburu, Iker V; Lemke, Edward A; Gräter, Frauke

2017-09-12

Molecular dynamics (MD) simulations have valuably complemented experiments describing the dynamics of intrinsically disordered proteins (IDPs), particularly since the proposal of models to solve the artificial collapse of IDPs in silico. Such models suggest redefining nonbonded interactions, by either increasing water dispersion forces or adopting the Kirkwood-Buff force field. These approaches yield extended conformers that better comply with experiments, but it is unclear if they all sample the same intrachain dynamics of IDPs. We have tested this by employing MD simulations and single-molecule Förster resonance energy transfer spectroscopy to sample the dimensions of systems with different sequence compositions, namely strong and weak polyelectrolytes. For strong polyelectrolytes in which charge effects dominate, all the proposed solutions equally reproduce the expected ensemble's dimensions. For weak polyelectrolytes, at lower cutoffs, force fields abnormally alter intrachain dynamics, overestimating excluded volume over chain flexibility or reporting no difference between the dynamics of different chains. The TIP4PD water model alone can reproduce experimentally observed changes in extensions (dimensions), but not quantitatively and with only weak statistical significance. Force field limitations are reversed with increased interaction cutoffs, showing that chain dynamics are critically defined by the presence of long-range interactions. Force field analysis aside, our study provides the first insights into how long-range interactions critically define IDP dimensions and raises the question of which length range is crucial to correctly sample the overall dimensions and internal dynamics of the large group of weakly charged yet highly polar IDPs.

Role of long- and short-range hydrophobic, hydrophilic and charged residues contact network in protein’s structural organization

PubMed Central

2012-01-01

Background The three-dimensional structure of a protein can be described as a graph where nodes represent residues and the strength of non-covalent interactions between them are edges. These protein contact networks can be separated into long and short-range interactions networks depending on the positions of amino acids in primary structure. Long-range interactions play a distinct role in determining the tertiary structure of a protein while short-range interactions could largely contribute to the secondary structure formations. In addition, physico chemical properties and the linear arrangement of amino acids of the primary structure of a protein determines its three dimensional structure. Here, we present an extensive analysis of protein contact subnetworks based on the London van der Waals interactions of amino acids at different length scales. We further subdivided those networks in hydrophobic, hydrophilic and charged residues networks and have tried to correlate their influence in the overall topology and organization of a protein. Results The largest connected component (LCC) of long (LRN)-, short (SRN)- and all-range (ARN) networks within proteins exhibit a transition behaviour when plotted against different interaction strengths of edges among amino acid nodes. While short-range networks having chain like structures exhibit highly cooperative transition; long- and all-range networks, which are more similar to each other, have non-chain like structures and show less cooperativity. Further, the hydrophobic residues subnetworks in long- and all-range networks have similar transition behaviours with all residues all-range networks, but the hydrophilic and charged residues networks don’t. While the nature of transitions of LCC’s sizes is same in SRNs for thermophiles and mesophiles, there exists a clear difference in LRNs. The presence of larger size of interconnected long-range interactions in thermophiles than mesophiles, even at higher interaction strength between amino acids, give extra stability to the tertiary structure of the thermophiles. All the subnetworks at different length scales (ARNs, LRNs and SRNs) show assortativity mixing property of their participating amino acids. While there exists a significant higher percentage of hydrophobic subclusters over others in ARNs and LRNs; we do not find the assortative mixing behaviour of any the subclusters in SRNs. The clustering coefficient of hydrophobic subclusters in long-range network is the highest among types of subnetworks. There exist highly cliquish hydrophobic nodes followed by charged nodes in LRNs and ARNs; on the other hand, we observe the highest dominance of charged residues cliques in short-range networks. Studies on the perimeter of the cliques also show higher occurrences of hydrophobic and charged residues’ cliques. Conclusions The simple framework of protein contact networks and their subnetworks based on London van der Waals force is able to capture several known properties of protein structure as well as can unravel several new features. The thermophiles do not only have the higher number of long-range interactions; they also have larger cluster of connected residues at higher interaction strengths among amino acids, than their mesophilic counterparts. It can reestablish the significant role of long-range hydrophobic clusters in protein folding and stabilization; at the same time, it shed light on the higher communication ability of hydrophobic subnetworks over the others. The results give an indication of the controlling role of hydrophobic subclusters in determining protein’s folding rate. The occurrences of higher perimeters of hydrophobic and charged cliques imply the role of charged residues as well as hydrophobic residues in stabilizing the distant part of primary structure of a protein through London van der Waals interaction. PMID:22720789

Analysis on vertical directional couplers with long range surface plasmons for multilayer optical routing

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

Alam, B., E-mail: badrul.alam@uniroma1.it; Veroli, A.; Benedetti, A.

2016-08-28

A structure featuring vertical directional coupling of long-range surface plasmon polaritons between strip waveguides at λ = 1.55 μm is investigated with the aim of producing efficient elements that enable optical multilayer routing for 3D photonics. We have introduced a practical computational method to calculate the interaction on the bent part. This method allows us both to assess the importance of the interaction in the bent part and to control it by a suitable choice of the fabrication parameters that helps also to restrain effects due to fabrication issues. The scheme adopted here allows to reduce the insertion losses compared with othermore » planar and multilayer devices.« less

Conservation laws, vertex corrections, and screening in Raman spectroscopy

NASA Astrophysics Data System (ADS)

Maiti, Saurabh; Chubukov, Andrey V.; Hirschfeld, P. J.

2017-07-01

We present a microscopic theory for the Raman response of a clean multiband superconductor, with emphasis on the effects of vertex corrections and long-range Coulomb interaction. The measured Raman intensity, R (Ω ) , is proportional to the imaginary part of the fully renormalized particle-hole correlator with Raman form factors γ (k ⃗) . In a BCS superconductor, a bare Raman bubble is nonzero for any γ (k ⃗) and diverges at Ω =2 Δmax , where Δmax is the largest gap along the Fermi surface. However, for γ (k ⃗) = constant, the full R (Ω ) is expected to vanish due to particle number conservation. It was sometimes stated that this vanishing is due to the singular screening by long-range Coulomb interaction. In our general approach, we show diagrammatically that this vanishing actually holds due to vertex corrections from the same short-range interaction that gives rise to superconductivity. We further argue that long-range Coulomb interaction does not affect the Raman signal for any γ (k ⃗) . We argue that vertex corrections eliminate the divergence at 2 Δmax . We also argue that vertex corrections give rise to sharp peaks in R (Ω ) at Ω <2 Δmin (the minimum gap along the Fermi surface), when Ω coincides with the frequency of one of the collective modes in a superconductor, e.g., Leggett and Bardasis-Schrieffer modes in the particle-particle channel, and an excitonic mode in the particle-hole channel.

Closer versus Long Range Interaction Effects on the Non-Arrhenius Behavior of Quasi-Resonant O2 + N2 Collisions.

PubMed

Kurnosov, A; Cacciatore, M; Pirani, F; Laganà, A; Martí, C; Garcia, E

2017-07-13

We report in this paper an investigation on energy transfer processes from vibration to vibration and/or translation in thermal and subthermal regimes for the O 2 + N 2 system performed using quantum-classical calculations on different empirical, semiempirical, and ab initio potential energy surfaces. In particular, the paper focuses on the rationalization of the non-Arrhenius behavior (inversion of the temperature dependence) of the quasi-resonant vibration-to-vibration energy transfer transition rate coefficients at threshold. To better understand the microscopic nature of the involved processes, we pushed the calculations to the detail of the related cross sections and analyzed the impact of the medium and long-range components of the interaction on them. Furthermore, the variation with temperature of the dependence of the quasi-resonant rate coefficient on the vibrational energy gap between initial and final vibrational states and the effectiveness of quantum-classical calculations to overcome the limitations of the purely classical treatments were also investigated. These treatments, handled in an open molecular science fashion by chaining data and competencies of the various laboratories using a grid empowered molecular simulator, have allowed a rationalization of the dependence of the computed rate coefficients in terms of the distortion of the O 2 -N 2 configuration during the diatom-diatom collisions. A way of relating such distortions to a smooth and continuous progress variable, allowing a proper evolution from both long to closer range formulation of the interaction and from its entrance to exit channel (through the strong interaction region) relaxed graphical representations, is also discussed in the paper.

Long range Debye-Hückel correction for computation of grid-based electrostatic forces between biomacromolecules

PubMed Central

2014-01-01

Background Brownian dynamics (BD) simulations can be used to study very large molecular systems, such as models of the intracellular environment, using atomic-detail structures. Such simulations require strategies to contain the computational costs, especially for the computation of interaction forces and energies. A common approach is to compute interaction forces between macromolecules by precomputing their interaction potentials on three-dimensional discretized grids. For long-range interactions, such as electrostatics, grid-based methods are subject to finite size errors. We describe here the implementation of a Debye-Hückel correction to the grid-based electrostatic potential used in the SDA BD simulation software that was applied to simulate solutions of bovine serum albumin and of hen egg white lysozyme. Results We found that the inclusion of the long-range electrostatic correction increased the accuracy of both the protein-protein interaction profiles and the protein diffusion coefficients at low ionic strength. Conclusions An advantage of this method is the low additional computational cost required to treat long-range electrostatic interactions in large biomacromolecular systems. Moreover, the implementation described here for BD simulations of protein solutions can also be applied in implicit solvent molecular dynamics simulations that make use of gridded interaction potentials. PMID:25045516

Long-range repulsion of colloids driven by ion exchange and diffusiophoresis

PubMed Central

Florea, Daniel; Musa, Sami; Huyghe, Jacques M. R.; Wyss, Hans M.

2014-01-01

Interactions between surfaces and particles in aqueous suspension are usually limited to distances smaller than 1 μm. However, in a range of studies from different disciplines, repulsion of particles has been observed over distances of up to hundreds of micrometers, in the absence of any additional external fields. Although a range of hypotheses have been suggested to account for such behavior, the physical mechanisms responsible for the phenomenon still remain unclear. To identify and isolate these mechanisms, we perform detailed experiments on a well-defined experimental system, using a setup that minimizes the effects of gravity and convection. Our experiments clearly indicate that the observed long-range repulsion is driven by a combination of ion exchange, ion diffusion, and diffusiophoresis. We develop a simple model that accounts for our data; this description is expected to be directly applicable to a wide range of systems exhibiting similar long-range forces. PMID:24748113

Many-body localization in a long range XXZ model with random-field

NASA Astrophysics Data System (ADS)

Li, Bo

2016-12-01

Many-body localization (MBL) in a long range interaction XXZ model with random field are investigated. Using the exact diagonal method, the MBL phase diagram with different tuning parameters and interaction range is obtained. It is found that the phase diagram of finite size results supplies strong evidence to confirm that the threshold interaction exponent α = 2. The tuning parameter Δ can efficiently change the MBL edge in high energy density stats, thus the system can be controlled to transfer from thermal phase to MBL phase by changing Δ. The energy level statistics data are consistent with result of the MBL phase diagram. However energy level statistics data cannot detect the thermal phase correctly in extreme long range case.

Long-range spin-singlet proximity effect for a Josephson system with a single-crystal ferromagnet due to its band-structure features

NASA Astrophysics Data System (ADS)

Avdeev, M. V.; Proshin, Yu. N.

2018-03-01

A possible explanation for the long-range proximity effect observed in single-crystalline cobalt nanowires sandwiched between two tungsten superconducting electrodes [Nat. Phys. 6, 389 (2010), 10.1038/nphys1621] is proposed. The theoretical model uses properties of a ferromagnet band structure. Specifically, to connect the exchange field with the momentum of quasiparticles the distinction between the effective masses in majority and minority spin subbands and the Fermi-surface anisotropy are considered. The derived Eilenberger-like equations allowed us to obtain a renormalized exchange interaction that is completely compensated for some crystallographic directions under certain conditions. The proposed theoretical model is compared with previous approaches.

Focus Article: Oscillatory and long-range monotonic exponential decays of electrostatic interactions in ionic liquids and other electrolytes: The significance of dielectric permittivity and renormalized charges

NASA Astrophysics Data System (ADS)

Kjellander, Roland

2018-05-01

A unified treatment of oscillatory and monotonic exponential decays of interactions in electrolytes is displayed, which highlights the role of dielectric response of the fluid in terms of renormalized (effective) dielectric permittivity and charges. An exact, but physically transparent statistical mechanical formalism is thereby used, which is presented in a systematic, pedagogical manner. Both the oscillatory and monotonic behaviors are given by an equation for the decay length of screened electrostatic interactions that is very similar to the classical expression for the Debye length. The renormalized dielectric permittivities, which have similar roles for electrolytes as the dielectric constant has for pure polar fluids, consist in general of several entities with different physical meanings. They are connected to dielectric response of the fluid on the same length scale as the decay length of the screened interactions. Only in cases where the decay length is very long, these permittivities correspond approximately to a dielectric response in the long-wavelength limit, like the dielectric constant for polar fluids. Experimentally observed long-range exponentially decaying surface forces are analyzed as well as the oscillatory forces observed for short to intermediate surface separations. Both occur in some ionic liquids and in concentrated as well as very dilute electrolyte solutions. The coexisting modes of decay are in general determined by the bulk properties of the fluid and not by the solvation of the surfaces; in the present cases, they are given by the behavior of the screened Coulomb interaction of the bulk fluid. The surface-fluid interactions influence the amplitudes and signs or phases of the different modes of the decay, but not their decay lengths and wavelengths. The similarities between some ionic liquids and very dilute electrolyte solutions as regards both the long-range monotonic and the oscillatory decays are analyzed.

Two-dimensional melting of colloids with long-range attractive interactions.

PubMed

Du, Di; Doxastakis, Manolis; Hilou, Elaa; Biswal, Sibani Lisa

2017-02-22

The solid-liquid melting transition in a two-dimensional (2-D) attractive colloidal system is visualized using superparamagnetic colloids that interact through a long-range isotropic attractive interaction potential, which is induced using a high-frequency rotating magnetic field. Various experiments, supported by Monte Carlo simulations, are carried out over a range of interaction potentials and densities to determine structure factors, Lindermann parameters, and translational and orientational order parameters. The system shows a first-order solid-liquid melting transition. Simulations and experiments suggest that dislocations and disclinations simultaneously unbind during melting. This is in direct contrast with reports of 2-D melting of paramagnetic particles that interact with a repulsive interaction potential.

Direct measurement of the long-range p -d exchange coupling in a ferromagnet-semiconductor Co/CdMgTe/CdTe quantum well hybrid structure

NASA Astrophysics Data System (ADS)

Akimov, I. A.; Salewski, M.; Kalitukha, I. V.; Poltavtsev, S. V.; Debus, J.; Kudlacik, D.; Sapega, V. F.; Kopteva, N. E.; Kirstein, E.; Zhukov, E. A.; Yakovlev, D. R.; Karczewski, G.; Wiater, M.; Wojtowicz, T.; Korenev, V. L.; Kusrayev, Yu. G.; Bayer, M.

2017-11-01

The exchange interaction between magnetic ions and charge carriers in semiconductors is considered to be a prime tool for spin control. Here, we solve a long-standing problem by uniquely determining the magnitude of the long-range p -d exchange interaction in a ferromagnet-semiconductor (FM-SC) hybrid structure where a 10-nm-thick CdTe quantum well is separated from the FM Co layer by a CdMgTe barrier with a thickness on the order of 10 nm. The exchange interaction is manifested by the spin splitting of acceptor bound holes in the effective magnetic field induced by the FM. The exchange splitting is directly evaluated using spin-flip Raman scattering by analyzing the dependence of the Stokes shift ΔS on the external magnetic field B . We show that in a strong magnetic field, ΔS is a linear function of B with an offset of Δp d=50 -100 μ eV at zero field from the FM induced effective exchange field. On the other hand, the s -d exchange interaction between conduction band electrons and FM, as well as the p -d contribution for free valence band holes, are negligible. The results are well described by the model of indirect exchange interaction between acceptor bound holes in the CdTe quantum well and the FM layer mediated by elliptically polarized phonons in the hybrid structure.

SIRAH: a structurally unbiased coarse-grained force field for proteins with aqueous solvation and long-range electrostatics.

PubMed

Darré, Leonardo; Machado, Matías Rodrigo; Brandner, Astrid Febe; González, Humberto Carlos; Ferreira, Sebastián; Pantano, Sergio

2015-02-10

Modeling of macromolecular structures and interactions represents an important challenge for computational biology, involving different time and length scales. However, this task can be facilitated through the use of coarse-grained (CG) models, which reduce the number of degrees of freedom and allow efficient exploration of complex conformational spaces. This article presents a new CG protein model named SIRAH, developed to work with explicit solvent and to capture sequence, temperature, and ionic strength effects in a topologically unbiased manner. SIRAH is implemented in GROMACS, and interactions are calculated using a standard pairwise Hamiltonian for classical molecular dynamics simulations. We present a set of simulations that test the capability of SIRAH to produce a qualitatively correct solvation on different amino acids, hydrophilic/hydrophobic interactions, and long-range electrostatic recognition leading to spontaneous association of unstructured peptides and stable structures of single polypeptides and protein-protein complexes.

Chiral liquid crystal colloids

NASA Astrophysics Data System (ADS)

Yuan, Ye; Martinez, Angel; Senyuk, Bohdan; Tasinkevych, Mykola; Smalyukh, Ivan I.

2018-01-01

Colloidal particles disturb the alignment of rod-like molecules of liquid crystals, giving rise to long-range interactions that minimize the free energy of distorted regions. Particle shape and topology are known to guide this self-assembly process. However, how chirality of colloidal inclusions affects these long-range interactions is unclear. Here we study the effects of distortions caused by chiral springs and helices on the colloidal self-organization in a nematic liquid crystal using laser tweezers, particle tracking and optical imaging. We show that chirality of colloidal particles interacts with the nematic elasticity to predefine chiral or racemic colloidal superstructures in nematic colloids. These findings are consistent with numerical modelling based on the minimization of Landau-de Gennes free energy. Our study uncovers the role of chirality in defining the mesoscopic order of liquid crystal colloids, suggesting that this feature may be a potential tool to modulate the global orientated self-organization of these systems.

Impact of long-range interactions on the disordered vortex lattice

NASA Astrophysics Data System (ADS)

Koopmann, J. A.; Geshkenbein, V. B.; Blatter, G.

2003-07-01

The interaction between the vortex lines in a type-II superconductor is mediated by currents. In the absence of transverse screening this interaction is long ranged, stiffening up the vortex lattice as expressed by the dispersive elastic moduli. The effect of disorder is strongly reduced, resulting in a mean-squared displacement correlator ≡<[u(R,L)-u(0,0)]2> characterized by a mere logarithmic growth with distance. Finite screening cuts the interaction on the scale of the London penetration depth λ and limits the above behavior to distances R<λ. Using a functional renormalization-group approach, we derive the flow equation for the disorder correlation function and calculate the disorder-averaged mean-squared relative displacement ∝ ln2σ(R/a0). The logarithmic growth (2σ=1) in the perturbative regime at small distances [A. I. Larkin and Yu. N. Ovchinnikov, J. Low Temp. Phys. 34, 409 (1979)] crosses over to a sub-logarithmic growth with 2σ=0.348 at large distances.

Measured long-range repulsive Casimir-Lifshitz forces.

PubMed

Munday, J N; Capasso, Federico; Parsegian, V Adrian

2009-01-08

Quantum fluctuations create intermolecular forces that pervade macroscopic bodies. At molecular separations of a few nanometres or less, these interactions are the familiar van der Waals forces. However, as recognized in the theories of Casimir, Polder and Lifshitz, at larger distances and between macroscopic condensed media they reveal retardation effects associated with the finite speed of light. Although these long-range forces exist within all matter, only attractive interactions have so far been measured between material bodies. Here we show experimentally that, in accord with theoretical prediction, the sign of the force can be changed from attractive to repulsive by suitable choice of interacting materials immersed in a fluid. The measured repulsive interaction is found to be weaker than the attractive. However, in both cases the magnitude of the force increases with decreasing surface separation. Repulsive Casimir-Lifshitz forces could allow quantum levitation of objects in a fluid and lead to a new class of switchable nanoscale devices with ultra-low static friction.

Vibrational spectra of halide-water dimers: Insights on ion hydration from full-dimensional quantum calculations on many-body potential energy surfaces

NASA Astrophysics Data System (ADS)

Bajaj, Pushp; Wang, Xiao-Gang; Carrington, Tucker; Paesani, Francesco

2018-03-01

Full-dimensional vibrational spectra are calculated for both X-(H2O) and X-(D2O) dimers (X = F, Cl, Br, I) at the quantum-mechanical level. The calculations are carried out on two sets of recently developed potential energy functions (PEFs), namely, Thole-type model energy (TTM-nrg) and many-body energy (MB-nrg), using the symmetry-adapted Lanczos algorithm with a product basis set including all six vibrational coordinates. Although both TTM-nrg and MB-nrg PEFs are derived from coupled-cluster single double triple-F12 data obtained in the complete basis set limit, they differ in how many-body effects are represented at short range. Specifically, while both models describe long-range interactions through the combination of two-body dispersion and many-body classical electrostatics, the relatively simple Born-Mayer functions employed in the TTM-nrg PEFs to represent short-range interactions are replaced in the MB-nrg PEFs by permutationally invariant polynomials to achieve chemical accuracy. For all dimers, the MB-nrg vibrational spectra are in close agreement with the available experimental data, correctly reproducing anharmonic and nuclear quantum effects. In contrast, the vibrational frequencies calculated with the TTM-nrg PEFs exhibit significant deviations from the experimental values. The comparison between the TTM-nrg and MB-nrg results thus reinforces the notion that an accurate representation of both short-range interactions associated with electron density overlap and long-range many-body electrostatic interactions is necessary for a correct description of hydration phenomena at the molecular level.

Long-range Prethermal Time Crystals

NASA Astrophysics Data System (ADS)

Machado, Francisco; Meyer, Gregory D.; Else, Dominic; Olund, Christopher; Nayak, Chetan; Yao, Norman Y.

2017-04-01

Driven quantum systems have recently enabled the realization of a discrete time crystal - an intrinsically out-of-equilibrium phase of matter. One strategy to prevent the drive-induced, runaway heating of the time crystal is the presence of strong disorder leading to many-body localization (MBL). A more elegant, disorder-less approach is simply to work in the prethermal regime where time crystalline order can persist to exponentially long times. One key difference between prethermal and MBL time crystals is that the former is prohibited from existing in one dimensional systems with short-range interactions. In this work, we demonstrate that long-range interactions can stabilize a one dimensional prethermal time crystal. By numerically studying the pre-thermal regime, we find evidence for a phase transition out of the time crystal as a function of increasing energy density. Finally, generalizations of previous analytical bounds for the heating time-scale of driven quantum systems to long-range interactions will also be discussed.

An antidote approach to reduce risk and broaden utility of antibody-based therapeutics.

PubMed

Portnoff, Alyse D; Gao, Cuihua; Borrok, M Jack; Gao, Xizhe; Gao, Changshou; Rainey, G Jonah

2017-05-19

Antibody therapeutics offer effective treatment options for a broad range of diseases. One of the greatest benefits of antibody therapeutics is their extraordinarily long serum half-life, allowing infrequent dosing with long-lasting effects. A characteristic of antibodies that drives long half-life is the ability to interact with the recycling receptor, FcRn, in a pH-dependent manner. The benefit of long half-life, however, carries with it liabilities. Although the positive effects of antibody therapeutics are long-lasting, any acute adverse events or chronic negative impacts, such as immunosuppression in the face of an infection, are also long-lasting. Therefore, we sought to develop antibodies with a chemical handle that alone would enjoy the long half-life of normal antibodies but, upon addition of a small-molecule antidote, would interact with the chemical handle and inhibit the antibody recycling mechanism, thus leading to rapid degradation and shortened half-life in vivo Here we present a proof of concept study where we identify sites to incorporate a non-natural amino acid that can be chemically modified to modulate FcRn interaction in vitro and antibody half-life in vivo This is an important first step in developing safer therapeutics, and the next step will be development of technology that can perform the modifying chemistry in vivo . © 2017 by The American Society for Biochemistry and Molecular Biology, Inc.

Computationally Efficient Multiconfigurational Reactive Molecular Dynamics

PubMed Central

Yamashita, Takefumi; Peng, Yuxing; Knight, Chris; Voth, Gregory A.

2012-01-01

It is a computationally demanding task to explicitly simulate the electronic degrees of freedom in a system to observe the chemical transformations of interest, while at the same time sampling the time and length scales required to converge statistical properties and thus reduce artifacts due to initial conditions, finite-size effects, and limited sampling. One solution that significantly reduces the computational expense consists of molecular models in which effective interactions between particles govern the dynamics of the system. If the interaction potentials in these models are developed to reproduce calculated properties from electronic structure calculations and/or ab initio molecular dynamics simulations, then one can calculate accurate properties at a fraction of the computational cost. Multiconfigurational algorithms model the system as a linear combination of several chemical bonding topologies to simulate chemical reactions, also sometimes referred to as “multistate”. These algorithms typically utilize energy and force calculations already found in popular molecular dynamics software packages, thus facilitating their implementation without significant changes to the structure of the code. However, the evaluation of energies and forces for several bonding topologies per simulation step can lead to poor computational efficiency if redundancy is not efficiently removed, particularly with respect to the calculation of long-ranged Coulombic interactions. This paper presents accurate approximations (effective long-range interaction and resulting hybrid methods) and multiple-program parallelization strategies for the efficient calculation of electrostatic interactions in reactive molecular simulations. PMID:25100924

Spread of Correlations in Long-Range Interacting Quantum Systems

NASA Astrophysics Data System (ADS)

Hauke, P.; Tagliacozzo, L.

2013-11-01

The nonequilibrium response of a quantum many-body system defines its fundamental transport properties and how initially localized quantum information spreads. However, for long-range-interacting quantum systems little is known. We address this issue by analyzing a local quantum quench in the long-range Ising model in a transverse field, where interactions decay as a variable power law with distance ∝r-α, α>0. Using complementary numerical and analytical techniques, we identify three dynamical regimes: short-range-like with an emerging light cone for α>2, weakly long range for 1<α<2 without a clear light cone but with a finite propagation speed of almost all excitations, and fully nonlocal for α<1 with instantaneous transmission of correlations. This last regime breaks generalized Lieb-Robinson bounds and thus locality. Numerical calculation of the entanglement spectrum demonstrates that the usual picture of propagating quasiparticles remains valid, allowing an intuitive interpretation of our findings via divergences of quasiparticle velocities. Our results may be tested in state-of-the-art trapped-ion experiments.

Model-Mapped RPA for Determining the Effective Coulomb Interaction

NASA Astrophysics Data System (ADS)

Sakakibara, Hirofumi; Jang, Seung Woo; Kino, Hiori; Han, Myung Joon; Kuroki, Kazuhiko; Kotani, Takao

2017-04-01

We present a new method to obtain a model Hamiltonian from first-principles calculations. The effective interaction contained in the model is determined on the basis of random phase approximation (RPA). In contrast to previous methods such as projected RPA and constrained RPA (cRPA), the new method named "model-mapped RPA" takes into account the long-range part of the polarization effect to determine the effective interaction in the model. After discussing the problems of cRPA, we present the formulation of the model-mapped RPA, together with a numerical test for the single-band Hubbard model of HgBa2CuO4.

An attention-based effective neural model for drug-drug interactions extraction.

PubMed

Zheng, Wei; Lin, Hongfei; Luo, Ling; Zhao, Zhehuan; Li, Zhengguang; Zhang, Yijia; Yang, Zhihao; Wang, Jian

2017-10-10

Drug-drug interactions (DDIs) often bring unexpected side effects. The clinical recognition of DDIs is a crucial issue for both patient safety and healthcare cost control. However, although text-mining-based systems explore various methods to classify DDIs, the classification performance with regard to DDIs in long and complex sentences is still unsatisfactory. In this study, we propose an effective model that classifies DDIs from the literature by combining an attention mechanism and a recurrent neural network with long short-term memory (LSTM) units. In our approach, first, a candidate-drug-oriented input attention acting on word-embedding vectors automatically learns which words are more influential for a given drug pair. Next, the inputs merging the position- and POS-embedding vectors are passed to a bidirectional LSTM layer whose outputs at the last time step represent the high-level semantic information of the whole sentence. Finally, a softmax layer performs DDI classification. Experimental results from the DDIExtraction 2013 corpus show that our system performs the best with respect to detection and classification (84.0% and 77.3%, respectively) compared with other state-of-the-art methods. In particular, for the Medline-2013 dataset with long and complex sentences, our F-score far exceeds those of top-ranking systems by 12.6%. Our approach effectively improves the performance of DDI classification tasks. Experimental analysis demonstrates that our model performs better with respect to recognizing not only close-range but also long-range patterns among words, especially for long, complex and compound sentences.

Effect of long-range correlation on the metal-insulator transition in a disordered molecular crystal

NASA Astrophysics Data System (ADS)

Unge, Mikael; Stafström, Sven

2006-12-01

Localization lengths of the electronic states in a disordered two-dimensional system, resembling highly anisotropic molecular crystals such as pentacene, have been calculated numerically using the transfer matrix method. The disorder is based on a model with small random fluctuations of induced molecular dipole moments which give rise to long-range correlated disorder in the on-site energies as well as a coupling between the on-site energies and the intermolecular interactions. Our calculations show that molecular crystals such as pentacene can exhibit states with very long localization lengths with a possibility to reach a truly metallic state.

Dynamics and statistics of the Fermi-Pasta-Ulam β-model with different ranges of particle interactions

NASA Astrophysics Data System (ADS)

Christodoulidi, Helen; Bountis, Tassos; Tsallis, Constantino; Drossos, Lambros

2016-12-01

In the present work we study the Fermi-Pasta-Ulam (FPU) β -model involving long-range interactions (LRI) in both the quadratic and quartic potentials, by introducing two independent exponents {α1} and {α2} respectively, which make the forces decay with distance r. Our results demonstrate that weak chaos, in the sense of decreasing Lyapunov exponents, and q-Gaussian probability density functions (pdfs) of sums of the momenta, occurs only when long-range interactions are included in the quartic part. More importantly, for 0≤slant {α2}<1 , we obtain extrapolated values for q\\equiv {{q}∞}>1 , as N\\to ∞ , suggesting that these pdfs persist in that limit. On the other hand, when long-range interactions are imposed only on the quadratic part, strong chaos and purely Gaussian pdfs are always obtained for the momenta. We have also focused on similar pdfs for the particle energies and have obtained q E -exponentials (with q E   >  1) when the quartic-term interactions are long-ranged, otherwise we get the standard Boltzmann-Gibbs weight, with q  =  1. The values of q E coincide, within small discrepancies, with the values of q obtained by the momentum distributions.

Dynamic Simulation of Random Packing of Polydispersive Fine Particles

NASA Astrophysics Data System (ADS)

Ferraz, Carlos Handrey Araujo; Marques, Samuel Apolinário

2018-02-01

In this paper, we perform molecular dynamic (MD) simulations to study the two-dimensional packing process of both monosized and random size particles with radii ranging from 1.0 to 7.0 μm. The initial positions as well as the radii of five thousand fine particles were defined inside a rectangular box by using a random number generator. Both the translational and rotational movements of each particle were considered in the simulations. In order to deal with interacting fine particles, we take into account both the contact forces and the long-range dispersive forces. We account for normal and static/sliding tangential friction forces between particles and between particle and wall by means of a linear model approach, while the long-range dispersive forces are computed by using a Lennard-Jones-like potential. The packing processes were studied assuming different long-range interaction strengths. We carry out statistical calculations of the different quantities studied such as packing density, mean coordination number, kinetic energy, and radial distribution function as the system evolves over time. We find that the long-range dispersive forces can strongly influence the packing process dynamics as they might form large particle clusters, depending on the intensity of the long-range interaction strength.

Recent experimental advances on hydrophobic interactions at solid/water and fluid/water interfaces.

PubMed

Zeng, Hongbo; Shi, Chen; Huang, Jun; Li, Lin; Liu, Guangyi; Zhong, Hong

2015-03-15

Hydrophobic effects play important roles in a wide range of natural phenomena and engineering processes such as coalescence of oil droplets in water, air flotation of mineral particles, and folding and assembly of proteins and biomembranes. In this work, the authors highlight recent experimental attempts to reveal the physical origin of hydrophobic effects by directly quantifying the hydrophobic interaction on both solid/water and fluid/water interfaces using state-of-art nanomechanical techniques such as surface forces apparatus and atomic force microscopy (AFM). For solid hydrophobic surfaces of different hydrophobicity, the range of hydrophobic interaction was reported to vary from ∼10 to >100 nm. With various characterization techniques, the very long-ranged attraction (>100 nm) has been demonstrated to be mainly attributed to nonhydrophobic interaction mechanisms such as pre-existing nanobubbles and molecular rearrangement. By ruling out these factors, intrinsic hydrophobic interaction was measured to follow an exponential law with decay length of 1-2 nm with effective range less than 20 nm. On the other hand, hydrophobic interaction measured at fluid interfaces using AFM droplet/bubble probe technique was found to decay with a much shorter length of ∼0.3 nm. This discrepancy of measured decay lengths is proposed to be attributed to inherent physical distinction between solid and fluid interfaces, which impacts the structure of interface-adjacent water molecules. Direct measurement of hydrophobic interaction on a broader range of interfaces and characterization of interfacial water molecular structure using spectroscopic techniques are anticipated to help unravel the origin of this rigidity-related mismatch of hydrophobic interaction and hold promise to uncover the physical nature of hydrophobic effects. With improved understanding of hydrophobic interaction, intrinsic interaction mechanisms of many biological and chemical pathways can be better elucidated, and novel devices/processes can be developed with capacity to modulate and control the hydrophobic effects from the molecular to the macroscopic scale.

Active and inactive enhancers co-operate to exert localized and long-range control of gene regulation

PubMed Central

Proudhon, Charlotte; Snetkova, Valentina; Raviram, Ramya; Lobry, Camille; Badri, Sana; Jiang, Tingting; Hao, Bingtao; Trimarchi, Thomas; Kluger, Yuval; Aifantis, Iannis; Bonneau, Richard; Skok, Jane A

2016-01-01

V(D)J recombination relies on the presence of proximal enhancers that activate the antigen receptor (AgR) loci in a lineage and stage specific manner. Unexpectedly we find that both active and inactive AgR enhancers co-operate to disseminate their effects in a localized and long-range manner. Here we demonstrate the importance of short-range contacts between active enhancers that constitute an Igk super-enhancer in B cells. Deletion of one element reduces the interaction frequency between other enhancers in the hub, which compromises the transcriptional output of each component. We further establish that in T cells long-range contact and co-operation between the inactive Igk enhancer, MiEκ and the active Tcrb enhancer, Eβ, alters enrichment of CBFβ binding in a manner that impacts Tcrb recombination. These findings underline the complexities of enhancer regulation and point to a role for localized and long-range enhancer-sharing between active and inactive elements in lineage and stage specific control. PMID:27239026

Ginzburg criterion for ionic fluids: the effect of Coulomb interactions.

PubMed

Patsahan, O

2013-08-01

The effect of the Coulomb interactions on the crossover between mean-field and Ising critical behavior in ionic fluids is studied using the Ginzburg criterion. We consider the charge-asymmetric primitive model supplemented by short-range attractive interactions in the vicinity of the gas-liquid critical point. The model without Coulomb interactions exhibiting typical Ising critical behavior is used to calibrate the Ginzburg temperature of the systems comprising electrostatic interactions. Using the collective variables method, we derive a microscopic-based effective Hamiltonian for the full model. We obtain explicit expressions for all the relevant Hamiltonian coefficients within the framework of the same approximation, i.e., the one-loop approximation. Then we consistently calculate the reduced Ginzburg temperature t(G) for both the purely Coulombic model (a restricted primitive model) and the purely nonionic model (a hard-sphere square-well model) as well as for the model parameters ranging between these two limiting cases. Contrary to the previous theoretical estimates, we obtain the reduced Ginzburg temperature for the purely Coulombic model to be about 20 times smaller than for the nonionic model. For the full model including both short-range and long-range interactions, we show that t(G) approaches the value found for the purely Coulombic model when the strength of the Coulomb interactions becomes sufficiently large. Our results suggest a key role of Coulomb interactions in the crossover behavior observed experimentally in ionic fluids as well as confirm the Ising-like criticality in the Coulomb-dominated ionic systems.

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 .

The exact solution of a four-body Coulomb problem

NASA Astrophysics Data System (ADS)

Ray, Hasi

2018-03-01

The elastic collision between two H-like atoms utilizing an ab initio static-exchange model (SEM) in the center of mass (CM) frame considering the system as a four-body Coulomb problem where all the Coulomb interaction terms in the direct and exchange channels are treated exactly, is studied thoroughly. A coupled-channel methodology in momentum space is used to solve Lippman-Schwinger equation following the integral approach. The new SEM code [Ray, Pramana 83, 907 (2014)] in which the Born-Oppenheimer (BO) scattering amplitude acts as input to derive the SEM amplitude using partial wave analysis, is utilized to study the s-, p-, d-wave elastic phase shifts and the corresponding partial cross sections. An augmented-Born approximation is used to include the contribution of higher partial waves more accurately to determine the total/integrated elastic cross sections. The effective range theory is used to determine the scattering lengths and effective ranges in the s-wave elastic scattering. The systems studied are Ps-Ps, Ps-Mu, Ps-H, Ps-D, Ps-T, Mu-Mu, Mu-H, Mu-D, Mu-T, H-H, H-D, H-T, D-D, D-T, T-T. The SEM includes the non-adiabatic short-range effects due to exchange. The MSEM code [Ray, Pramana 83, 907 (2014)] is used to study the effect of the long-range van der Waals interaction due to induced dipole polarizabilities of the atoms in H(1s)-H(1s) elastic collision. The dependence of scattering length on the reduced mass of the system and the dependence of scattering length on the strength of long-range van der Waals interaction that varies with the minimum interatomic distance are observed. Contribution to the Topical Issue "Low Energy Positron and Electron Interactions", edited by James Sullivan, Ron White, Michael Bromley, Ilya Fabrikant, and David Cassidy.

Normal modes of weak colloidal gels

NASA Astrophysics Data System (ADS)

Varga, Zsigmond; Swan, James W.

2018-01-01

The normal modes and relaxation rates of weak colloidal gels are investigated in calculations using different models of the hydrodynamic interactions between suspended particles. The relaxation spectrum is computed for freely draining, Rotne-Prager-Yamakawa, and accelerated Stokesian dynamics approximations of the hydrodynamic mobility in a normal mode analysis of a harmonic network representing several colloidal gels. We find that the density of states and spatial structure of the normal modes are fundamentally altered by long-ranged hydrodynamic coupling among the particles. Short-ranged coupling due to hydrodynamic lubrication affects only the relaxation rates of short-wavelength modes. Hydrodynamic models accounting for long-ranged coupling exhibit a microscopic relaxation rate for each normal mode, λ that scales as l-2, where l is the spatial correlation length of the normal mode. For the freely draining approximation, which neglects long-ranged coupling, the microscopic relaxation rate scales as l-γ, where γ varies between three and two with increasing particle volume fraction. A simple phenomenological model of the internal elastic response to normal mode fluctuations is developed, which shows that long-ranged hydrodynamic interactions play a central role in the viscoelasticity of the gel network. Dynamic simulations of hard spheres that gel in response to short-ranged depletion attractions are used to test the applicability of the density of states predictions. For particle concentrations up to 30% by volume, the power law decay of the relaxation modulus in simulations accounting for long-ranged hydrodynamic interactions agrees with predictions generated by the density of states of the corresponding harmonic networks as well as experimental measurements. For higher volume fractions, excluded volume interactions dominate the stress response, and the prediction from the harmonic network density of states fails. Analogous to the Zimm model in polymer physics, our results indicate that long-ranged hydrodynamic interactions play a crucial role in determining the microscopic dynamics and macroscopic properties of weak colloidal gels.

Quantum transport with long-range steps on Watts-Strogatz networks

NASA Astrophysics Data System (ADS)

Wang, Yan; Xu, Xin-Jian

2016-07-01

We study transport dynamics of quantum systems with long-range steps on the Watts-Strogatz network (WSN) which is generated by rewiring links of the regular ring. First, we probe physical systems modeled by the discrete nonlinear schrödinger (DNLS) equation. Using the localized initial condition, we compute the time-averaged occupation probability of the initial site, which is related to the nonlinearity, the long-range steps and rewiring links. Self-trapping transitions occur at large (small) nonlinear parameters for coupling ɛ=-1 (1), as long-range interactions are intensified. The structure disorder induced by random rewiring, however, has dual effects for ɛ=-1 and inhibits the self-trapping behavior for ɛ=1. Second, we investigate continuous-time quantum walks (CTQW) on the regular ring ruled by the discrete linear schrödinger (DLS) equation. It is found that only the presence of the long-range steps does not affect the efficiency of the coherent exciton transport, while only the allowance of random rewiring enhances the partial localization. If both factors are considered simultaneously, localization is greatly strengthened, and the transport becomes worse.

Long-range p-d exchange interaction in a ferromagnet-semiconductor hybrid structure

NASA Astrophysics Data System (ADS)

Korenev, V. L.; Salewski, M.; Akimov, I. A.; Sapega, V. F.; Langer, L.; Kalitukha, I. V.; Debus, J.; Dzhioev, R. I.; Yakovlev, D. R.; Müller, D.; Schröder, C.; Hövel, H.; Karczewski, G.; Wiater, M.; Wojtowicz, T.; Kusrayev, Yu. G.; Bayer, M.

2016-01-01

Hybrid structures synthesized from different materials have attracted considerable attention because they may allow not only combination of the functionalities of the individual constituents but also mutual control of their properties. To obtain such a control an interaction between the components needs to be established. For coupling the magnetic properties, an exchange interaction has to be implemented which typically depends on wavefunction overlap and is therefore short-ranged, so that it may be compromised across the hybrid interface. Here we study a hybrid structure consisting of a ferromagnetic Co layer and a semiconducting CdTe quantum well, separated by a thin (Cd, Mg)Te barrier. In contrast to the expected p-d exchange that decreases exponentially with the wavefunction overlap of quantum well holes and magnetic atoms, we find a long-ranged, robust coupling that does not vary with barrier width up to more than 30 nm. We suggest that the resulting spin polarization of acceptor-bound holes is induced by an effective p-d exchange that is mediated by elliptically polarized phonons.

Long-Range Repulsion Between Spatially Confined van der Waals Dimers

NASA Astrophysics Data System (ADS)

Sadhukhan, Mainak; Tkatchenko, Alexandre

2017-05-01

It is an undisputed textbook fact that nonretarded van der Waals (vdW) interactions between isotropic dimers are attractive, regardless of the polarizability of the interacting systems or spatial dimensionality. The universality of vdW attraction is attributed to the dipolar coupling between fluctuating electron charge densities. Here, we demonstrate that the long-range interaction between spatially confined vdW dimers becomes repulsive when accounting for the full Coulomb interaction between charge fluctuations. Our analytic results are obtained by using the Coulomb potential as a perturbation over dipole-correlated states for two quantum harmonic oscillators embedded in spaces with reduced dimensionality; however, the long-range repulsion is expected to be a general phenomenon for spatially confined quantum systems. We suggest optical experiments to test our predictions, analyze their relevance in the context of intermolecular interactions in nanoscale environments, and rationalize the recent observation of anomalously strong screening of the lateral vdW interactions between aromatic hydrocarbons adsorbed on metal surfaces.

Nonlocal effects in nonisothermal hydrodynamics from the perspective of beyond-equilibrium thermodynamics.

PubMed

Hütter, Markus; Brader, Joseph M

2009-06-07

We examine the origins of nonlocality in a nonisothermal hydrodynamic formulation of a one-component fluid of particles that exhibit long-range correlations, e.g., due to a spherically symmetric, long-range interaction potential. In order to furnish the continuum modeling with physical understanding of the microscopic interactions and dynamics, we make use of systematic coarse graining from the microscopic to the continuum level. We thus arrive at a thermodynamically admissible and closed set of evolution equations for the densities of momentum, mass, and internal energy. From the consideration of an illustrative special case, the following main conclusions emerge. There are two different source terms in the momentum balance. The first is a body force, which in special circumstances can be related to the functional derivative of a nonlocal Helmholtz free energy density with respect to the mass density. The second source term is proportional to the temperature gradient, multiplied by the nonlocal entropy density. These two source terms combine into a pressure gradient only in the absence of long-range effects. In the irreversible contributions to the time evolution, the nonlocal contributions arise since the self-correlations of the stress tensor and heat flux, respectively, are nonlocal as a result of the microscopic nonlocal correlations. Finally, we point out specific points that warrant further discussions.

Mechanics of collective unfolding

NASA Astrophysics Data System (ADS)

Caruel, M.; Allain, J.-M.; Truskinovsky, L.

2015-03-01

Mechanically induced unfolding of passive crosslinkers is a fundamental biological phenomenon encountered across the scales from individual macro-molecules to cytoskeletal actin networks. In this paper we study a conceptual model of athermal load-induced unfolding and use a minimalistic setting allowing one to emphasize the role of long-range interactions while maintaining full analytical transparency. Our model can be viewed as a description of a parallel bundle of N bistable units confined between two shared rigid backbones that are loaded through a series spring. We show that the ground states in this model correspond to synchronized, single phase configurations where all individual units are either folded or unfolded. We then study the fine structure of the wiggly energy landscape along the reaction coordinate linking the two coherent states and describing the optimal mechanism of cooperative unfolding. Quite remarkably, our study shows the fundamental difference in the size and the structure of the folding-unfolding energy barriers in the hard (fixed displacements) and soft (fixed forces) loading devices which persists in the continuum limit. We argue that both, the synchronization and the non-equivalence of the mechanical responses in hard and soft devices, have their origin in the dominance of long-range interactions. We then apply our minimal model to skeletal muscles where the power-stroke in acto-myosin crossbridges can be interpreted as passive folding. A quantitative analysis of the muscle model shows that the relative rigidity of myosin backbone provides the long-range interaction mechanism allowing the system to effectively synchronize the power-stroke in individual crossbridges even in the presence of thermal fluctuations. In view of the prototypical nature of the proposed model, our general conclusions pertain to a variety of other biological systems where elastic interactions are mediated by effective backbones.

Correlation Decay in Fermionic Lattice Systems with Power-Law Interactions at Nonzero Temperature

NASA Astrophysics Data System (ADS)

Hernández-Santana, Senaida; Gogolin, Christian; Cirac, J. Ignacio; Acín, Antonio

2017-09-01

We study correlations in fermionic lattice systems with long-range interactions in thermal equilibrium. We prove a bound on the correlation decay between anticommuting operators and generalize a long-range Lieb-Robinson-type bound. Our results show that in these systems of spatial dimension D with, not necessarily translation invariant, two-site interactions decaying algebraically with the distance with an exponent α ≥2 D , correlations between such operators decay at least algebraically to 0 with an exponent arbitrarily close to α at any nonzero temperature. Our bound is asymptotically tight, which we demonstrate by a high temperature expansion and by numerically analyzing density-density correlations in the one-dimensional quadratic (free, exactly solvable) Kitaev chain with long-range pairing.

Electron attachment to molecules in a cluster environment: suppression and enhancement effects

NASA Astrophysics Data System (ADS)

Fabrikant, Ilya I.

2018-05-01

Cluster environments can strongly influence dissociative electron attachment (DEA) processes. These effects are important in many applications, particularly for surface chemistry, radiation damage, and atmospheric physics. We review several mechanisms for DEA suppression and enhancement due to cluster environments, particularly due to microhydration. Long-range electron-molecule and electron-cluster interactions play often a significant role in these effects and can be analysed by using theoretical models. Nevertheless many observations remain unexplained due to complexity of the physics and chemistry of interaction of DEA fragments with the cluster environment.

cDF Theory Software for mesoscopic modeling of equilibrium and transport phenomena

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

2015-12-01

The approach is based on classical Density Functional Theory ((cDFT) coupled with the Poisson-Nernst-Planck (PNP) transport kinetics model and quantum mechanical description of short-range interaction and elementary transport processes. The model we proposed and implemented is fully atomistic, taking into account pairwise short-range and manybody long-range interactions. But in contrast to standard molecular dynamics (MD) simulations, where long-range manybody interactions are evaluated as a sum of pair-wise atom-atom contributions, we include them analytically based on wellestablished theories of electrostatic and excluded volume interactions in multicomponent systems. This feature of the PNP/cDFT approach allows us to reach well beyond the length-scalesmore » accessible to MD simulations, while retaining the essential physics of interatomic interactions from first principles and in a parameter-free fashion.« less

Superfluidity or supersolidity as a consequence of off-diagonal long-range order

NASA Astrophysics Data System (ADS)

Shi, Yu

2005-07-01

We present a general derivation of Hess-Fairbank effect or nonclassical rotational inertial (NCRI), i.e., the refusal to rotate with its container, as well as the quantization of angular momentum, as consequences of off-diagonal long-range order (ODLRO) in an interacting Bose system. Afterwards, the path integral formulation of superfluid density is rederived without ignoring the centrifugal potential. Finally and in particular, for a class of variational wave functions used for solid helium, treating the constraint of single-valuedness boundary condition carefully, we show that there is no ODLRO and, especially, demonstrate explicitly that NCRI cannot be possessed in absence of defects, even though there exist zero-point motion and exchange effect.

Charge ordering in ionic fluids mediate repulsive surface interactions

NASA Astrophysics Data System (ADS)

Dasbiswas, Kinjal; Ludwig, Nicholas B.; Zhang, Hao; Talapin, Dmitri; Vaikuntanathan, Suri

Recent experiments on ionic fluids, such as surface force measurements in organic ionic liquids and the observation of colloidal stability in inorganic molten salts, suggest the presence of long-ranged repulsive forces. These cannot be explained within the classical Debye-Hückel theory for dilute electrolytes. We argue that such repulsive interactions can arise from long-range (several nm) charge density oscillations induced by a surface that preferentially binds one of the ionic species in an ionic fluid. We present a continuum theory that accounts for such charge layering based on a frustrated Ising model that incorporates both long-range Coulombic and short-range steric interactions. The mean-field analytic treatment qualitatively matches results from molecular simulations. A careful analysis of the ionic correlation functions arising from such charge ordering may also explain the long electrostatic screening lengths observed in various ionic fluids and their non-monotonic dependence on the electrolyte concentration. We acknowledge the University of Chicago for support.

From single molecule to single tubules

NASA Astrophysics Data System (ADS)

Guo, Chin-Lin

2012-02-01

Biological systems often make decisions upon conformational changes and assembly of single molecules. In vivo, epithelial cells (such as the mammary gland cells) can respond to extracellular matrix (ECM) molecules, type I collagen (COL), and switch their morphology from a lobular lumen (100-200 micron) to a tubular lumen (1mm-1cm). However, how cells make such a morphogenetic decision through interactions with each other and with COL is unclear. Using a temporal control of cell-ECM interaction, we find that epithelial cells, in response to a fine-tuned percentage of type I collagen (COL) in ECM, develop various linear patterns. Remarkably, these patterns allow cells to self-assemble into a tubule of length ˜ 1cm and diameter ˜ 400 micron in the liquid phase (i.e., scaffold-free conditions). In contrast with conventional thought, the linear patterns arise through bi-directional transmission of traction force, but not through diffusible biochemical factors secreted by cells. In turn, the transmission of force evokes a long-range (˜ 600 micron) intercellular mechanical interaction. A feedback effect is encountered when the mechanical interaction modifies cell positioning and COL alignment. Micro-patterning experiments further reveal that such a feedback is a novel cell-number-dependent, rich-get-richer process, which allows cells to integrate mechanical interactions into long-range (> 1mm) linear coordination. Our results suggest a mechanism cells can use to form and coordinate long-range tubular patterns, independent of those controlled by diffusible biochemical factors, and provide a new strategy to engineer/regenerate epithelial organs using scaffold-free self-assembly methods.

Local thermodynamics and the generalized Gibbs-Duhem equation in systems with long-range interactions.

PubMed

Latella, Ivan; Pérez-Madrid, Agustín

2013-10-01

The local thermodynamics of a system with long-range interactions in d dimensions is studied using the mean-field approximation. Long-range interactions are introduced through pair interaction potentials that decay as a power law in the interparticle distance. We compute the local entropy, Helmholtz free energy, and grand potential per particle in the microcanonical, canonical, and grand canonical ensembles, respectively. From the local entropy per particle we obtain the local equation of state of the system by using the condition of local thermodynamic equilibrium. This local equation of state has the form of the ideal gas equation of state, but with the density depending on the potential characterizing long-range interactions. By volume integration of the relation between the different thermodynamic potentials at the local level, we find the corresponding equation satisfied by the potentials at the global level. It is shown that the potential energy enters as a thermodynamic variable that modifies the global thermodynamic potentials. As a result, we find a generalized Gibbs-Duhem equation that relates the potential energy to the temperature, pressure, and chemical potential. For the marginal case where the power of the decaying interaction potential is equal to the dimension of the space, the usual Gibbs-Duhem equation is recovered. As examples of the application of this equation, we consider spatially uniform interaction potentials and the self-gravitating gas. We also point out a close relationship with the thermodynamics of small systems.

Measured long-range repulsive Casimir–Lifshitz forces

PubMed Central

Munday, J. N.; Capasso, Federico; Parsegian, V. Adrian

2014-01-01

Quantum fluctuations create intermolecular forces that pervade macroscopic bodies1–3. At molecular separations of a few nanometres or less, these interactions are the familiar van der Waals forces4. However, as recognized in the theories of Casimir, Polder and Lifshitz5–7, at larger distances and between macroscopic condensed media they reveal retardation effects associated with the finite speed of light. Although these long-range forces exist within all matter, only attractive interactions have so far been measured between material bodies8–11. Here we show experimentally that, in accord with theoretical prediction12, the sign of the force can be changed from attractive to repulsive by suitable choice of interacting materials immersed in a fluid. The measured repulsive interaction is found to be weaker than the attractive. However, in both cases the magnitude of the force increases with decreasing surface separation. Repulsive Casimir–Lifshitz forces could allow quantum levitation of objects in a fluid and lead to a new class of switchable nanoscale devices with ultra-low static friction13–15. PMID:19129843

Singular dynamics and emergence of nonlocality in long-range quantum models

NASA Astrophysics Data System (ADS)

Lepori, L.; Trombettoni, A.; Vodola, D.

2017-03-01

We discuss how nonlocality originates in long-range quantum systems and how it affects their dynamics at and out of equilibrium. We focus in particular on the Kitaev chains with long-range pairings and on the quantum Ising chain with long-range antiferromagnetic coupling (both having a power-law decay with exponent α). By studying the dynamic correlation functions, we find that for every finite α two different behaviours can be identified, one typical of short-range systems and the other connected with locality violation. The latter behaviour is shown related also with the known power-law decay tails previously observed in the static correlation functions, and originated by modes—having in general energies far from the minima of the spectrum—where particular singularities develop as a consequence of the long-rangedness of the system. We refer to these modes as to ‘singular’ modes, and as to ‘singular dynamics’ to their dynamics. For the Kitaev model they are manifest, at finite α, in derivatives of the quasiparticle energy, the order of the derivatives at which the singularity occurs is increasing with α. The features of the singular modes and their physical consequences are clarified by studying an effective theory for them and by a critical comparison of the results from this theory with the lattice ones. Moreover, a numerical study of the effects of the singular modes on the time evolution after various types of global quenches is performed. We finally present and discuss the presence of singular modes and their consequences in interacting long-range systems by investigating in the long-range Ising quantum chain, both in the deep paramagnetic regime and at criticality, where they also play a central role for the breakdown of conformal invariance.

Tuning exchange interactions in organometallic semiconductors

NASA Astrophysics Data System (ADS)

Rawat, Naveen; Manning, Lane W.; Hua, Kim-Ngan; Headrick, Randall L.; Cherian, Judy G.; Bishop, Michael M.; McGill, Stephen A.; Furis, Madalina I.

2015-09-01

Organic semiconductors are emerging as a leading area of research as they are expected to overcome limitations of inorganic semiconductor devices for certain applications where low cost manufacturing, device transparency in the visible range or mechanical flexibility are more important than fast switching times. Solution processing methods produce thin films with millimeter sized crystalline grains at very low cost manufacturing prices, ideally suited for optical spectroscopy investigations of long range many-body effects in organic systems. To this end, we synthesized an entire family of organosoluble 3-d transition metal Pc's and successfully employed a novel solution-based pen-writing deposition technique to fabricate long range ordered thin films of mixtures of metal-free (H2Pc) molecule and organometallic phthalocyanines (MPc's). Our previous studies on the parent MPc crystalline thin films identified different electronic states mediating exchange interactions in these materials. This understanding of spin-dependent exchange interaction between delocalized π-electrons with unpaired d spins enabled the further tuning of these interactions by mixing CoPc and H2Pc in different ratios ranging from 1:1 to 1000:1 H2Pc:MPc. The magnitude of the exchange is also tunable as a function of the average distance between unpaired spins in these materials. Furthermore, high magnetic field (B < 25T) MCD and magneto-photoluminescence show evidence of spin-polarized band-edge excitons in the same materials.

The role of electrostatics in protein-protein interactions of a monoclonal antibody.

PubMed

Roberts, D; Keeling, R; Tracka, M; van der Walle, C F; Uddin, S; Warwicker, J; Curtis, R

2014-07-07

Understanding how protein-protein interactions depend on the choice of buffer, salt, ionic strength, and pH is needed to have better control over protein solution behavior. Here, we have characterized the pH and ionic strength dependence of protein-protein interactions in terms of an interaction parameter kD obtained from dynamic light scattering and the osmotic second virial coefficient B22 measured by static light scattering. A simplified protein-protein interaction model based on a Baxter adhesive potential and an electric double layer force is used to separate out the contributions of longer-ranged electrostatic interactions from short-ranged attractive forces. The ionic strength dependence of protein-protein interactions for solutions at pH 6.5 and below can be accurately captured using a Deryaguin-Landau-Verwey-Overbeek (DLVO) potential to describe the double layer forces. In solutions at pH 9, attractive electrostatics occur over the ionic strength range of 5-275 mM. At intermediate pH values (7.25 to 8.5), there is a crossover effect characterized by a nonmonotonic ionic strength dependence of protein-protein interactions, which can be rationalized by the competing effects of long-ranged repulsive double layer forces at low ionic strength and a shorter ranged electrostatic attraction, which dominates above a critical ionic strength. The change of interactions from repulsive to attractive indicates a concomitant change in the angular dependence of protein-protein interaction from isotropic to anisotropic. In the second part of the paper, we show how the Baxter adhesive potential can be used to predict values of kD from fitting to B22 measurements, thus providing a molecular basis for the linear correlation between the two protein-protein interaction parameters.

Exploring cavity-mediated long-range interactions in a dilute quantum gas

NASA Astrophysics Data System (ADS)

Landig, Renate; Mottl, Rafael; Brennecke, Ferdinand; Baumann, Kristian; Donner, Tobias; Esslinger, Tilman

2013-05-01

We report on the observation of a characteristic change in the excitation spectrum of a Bose-Einstein condensate and increased density fluctuations due to cavity-mediated atom-atom interactions. Increasing the strength of the interaction leads to a softening of an excitation mode at finite momentum, preceding a superfluid to supersolid phase transition. The observed behavior is reminiscent of a roton minimum, as predicted for quantum gases with long-range interactions. We create long-range interactions in the BEC using a non-resonant transverse pump beam which induces virtual photon exchange via the vacuum field of an optical cavity. The mode softening is spectroscopically studied across the phase transition using a variant of Bragg spectroscopy. At the phase transition a diverging density response is observed which is linked to increased density fluctuations. Using the cavity dissipation channel we monitor these fluctuations in real-time and identify the influence of measurement backaction onto the critical behavior of the system.

Long-range interactions in magnetic bilayer above the critical temperature

NASA Astrophysics Data System (ADS)

de Souza, R. M. V.; Pereira, T. A. S.; Godoy, M.; de Arruda, A. S.

2018-01-01

In this paper we have studied the stabilization of the long-range order in (z ; x) -plane of two isotropic Heisenberg ferromagnetic monolayers coupled by a short-range exchange interaction (J⊥), by a long range dipole-dipole interactions and a magnetic field. We have applied a magnetic field along of the z-direction to study the thermodynamic properties above the critical temperature. The dispersion relation ω and the magnetization are given as function of dipolar anisotropy parameter defined as Ed =(gμ) 2 S /a3J∥ and for other Hamiltonian parameters, and they are calculated by the double-time Zubarev-Tyablikov Green's functions in the random-phase approximation (RPA). The results show that the system is unstable for values of Ed ≥ 0.012 with external magnetic field ranging between H /J∥ = 0 and 10-3. The instability appears for Ed larger then Edc = 0.0158 with H /J∥ = 10-5, Edc = 0.02885 with H /J∥ = 10-4, and Edc = 0.115 with H /J∥ = 10-3, i.e., a small magnetic field is sufficient to maintain the magnetic order in a greater range of the dipolar interaction.

Directed Motor-Auditory EEG Connectivity Is Modulated by Music Tempo.

PubMed

Nicolaou, Nicoletta; Malik, Asad; Daly, Ian; Weaver, James; Hwang, Faustina; Kirke, Alexis; Roesch, Etienne B; Williams, Duncan; Miranda, Eduardo R; Nasuto, Slawomir J

2017-01-01

Beat perception is fundamental to how we experience music, and yet the mechanism behind this spontaneous building of the internal beat representation is largely unknown. Existing findings support links between the tempo (speed) of the beat and enhancement of electroencephalogram (EEG) activity at tempo-related frequencies, but there are no studies looking at how tempo may affect the underlying long-range interactions between EEG activity at different electrodes. The present study investigates these long-range interactions using EEG activity recorded from 21 volunteers listening to music stimuli played at 4 different tempi (50, 100, 150 and 200 beats per minute). The music stimuli consisted of piano excerpts designed to convey the emotion of "peacefulness". Noise stimuli with an identical acoustic content to the music excerpts were also presented for comparison purposes. The brain activity interactions were characterized with the imaginary part of coherence (iCOH) in the frequency range 1.5-18 Hz (δ, θ, α and lower β) between all pairs of EEG electrodes for the four tempi and the music/noise conditions, as well as a baseline resting state (RS) condition obtained at the start of the experimental task. Our findings can be summarized as follows: (a) there was an ongoing long-range interaction in the RS engaging fronto-posterior areas; (b) this interaction was maintained in both music and noise, but its strength and directionality were modulated as a result of acoustic stimulation; (c) the topological patterns of iCOH were similar for music, noise and RS, however statistically significant differences in strength and direction of iCOH were identified; and (d) tempo had an effect on the direction and strength of motor-auditory interactions. Our findings are in line with existing literature and illustrate a part of the mechanism by which musical stimuli with different tempi can entrain changes in cortical activity.

Directed Motor-Auditory EEG Connectivity Is Modulated by Music Tempo

PubMed Central

Nicolaou, Nicoletta; Malik, Asad; Daly, Ian; Weaver, James; Hwang, Faustina; Kirke, Alexis; Roesch, Etienne B.; Williams, Duncan; Miranda, Eduardo R.; Nasuto, Slawomir J.

2017-01-01

Beat perception is fundamental to how we experience music, and yet the mechanism behind this spontaneous building of the internal beat representation is largely unknown. Existing findings support links between the tempo (speed) of the beat and enhancement of electroencephalogram (EEG) activity at tempo-related frequencies, but there are no studies looking at how tempo may affect the underlying long-range interactions between EEG activity at different electrodes. The present study investigates these long-range interactions using EEG activity recorded from 21 volunteers listening to music stimuli played at 4 different tempi (50, 100, 150 and 200 beats per minute). The music stimuli consisted of piano excerpts designed to convey the emotion of “peacefulness”. Noise stimuli with an identical acoustic content to the music excerpts were also presented for comparison purposes. The brain activity interactions were characterized with the imaginary part of coherence (iCOH) in the frequency range 1.5–18 Hz (δ, θ, α and lower β) between all pairs of EEG electrodes for the four tempi and the music/noise conditions, as well as a baseline resting state (RS) condition obtained at the start of the experimental task. Our findings can be summarized as follows: (a) there was an ongoing long-range interaction in the RS engaging fronto-posterior areas; (b) this interaction was maintained in both music and noise, but its strength and directionality were modulated as a result of acoustic stimulation; (c) the topological patterns of iCOH were similar for music, noise and RS, however statistically significant differences in strength and direction of iCOH were identified; and (d) tempo had an effect on the direction and strength of motor-auditory interactions. Our findings are in line with existing literature and illustrate a part of the mechanism by which musical stimuli with different tempi can entrain changes in cortical activity. PMID:29093672

The generalization of the Mermin-Wagner theorem and the possibility of long-range order in the isotropic discrete one-dimensional quantum Heisenberg model

NASA Astrophysics Data System (ADS)

Rudoy, Yu. G.; Kotelnikova, O. A.

2012-10-01

The problem of existence of long-range order in the isotropic quantum Heisenberg model on the D=1 lattice is reconsidered in view of the possibility of sufficiently slow decaying exchange interaction with infinite effective radius. It is shown that the macrosopic arguments given by Landau and Lifshitz and then supported microscopically by Mermin and Wagner fail for this case so that the non-zero spontaneous magnetization may yet exist. This result was anticipated by Thouless on the grounds of phenomenological analysis, and we give its microscopic foundation, which amounts to the generalization of Mermin-Wagner theorem for the case of the infinite second moment of the exchange interaction. Two well known in lattice statistics models - i.e., Kac-I and Kac-II - illustrate our results.

Solvophobic and solvophilic contributions in the water-to-aqueous guanidinium chloride transfer free energy of model peptides

NASA Astrophysics Data System (ADS)

Tomar, Dheeraj S.; Ramesh, Niral; Asthagiri, D.

2018-06-01

We study the solvation free energy of two different conformations (helix and extended) of two different peptides (deca-alanine and deca-glycine) in two different solvents (water and aqueous guanidinium chloride, GdmCl). The free energies are obtained using the quasichemical organization of the potential distribution theorem, an approach that naturally provides the repulsive (solvophobic or cavity) and attractive (solvophilic) contributions to solvation. The solvophilic contribution is further parsed into a chemistry contribution arising from solute interaction with the solvent in the first solvation shell and a long-range contribution arising from non-specific interactions between the solute and the solvent beyond the first solvation shell. The cavity contribution is obtained for two different envelopes, ΣS E, which theory helps identify as the solvent excluded volume, and ΣG, a larger envelope beyond which solute-solvent interactions are Gaussian. The ΣS E envelope is independent of the solvent, as expected on the basis of the insensitivity to the solvent type of the distance of closest approach between protein heavy atoms and solvent heavy atoms, but contrary to the intuition based on treating solvent constituents as spheres of some effective radii. For both envelopes, the cavity contribution in water is proportional to the surface area of the envelope. The same does not hold for GdmCl(aq), revealing the limitation of using molecular area to assess solvation energetics. The ΣG-cavity contribution predicts that GdmCl(aq) should favor the more compact state, contrary to the role of GdmCl in unfolding proteins. The chemistry contribution attenuates this effect, but still the net local (chemistry plus ΣG-packing) contribution is inadequate in capturing the role of GdmCl. With the inclusion of the long-range contribution, which is dominated by van der Waals interaction, aqueous GdmCl favors the extended conformation over the compact conformation. Our finding emphasizes the importance of weak, but attractive, long-range dispersion interactions in protein solution thermodynamics.

Solvophobic and solvophilic contributions in the water-to-aqueous guanidinium chloride transfer free energy of model peptides.

PubMed

Tomar, Dheeraj S; Ramesh, Niral; Asthagiri, D

2018-06-14

We study the solvation free energy of two different conformations (helix and extended) of two different peptides (deca-alanine and deca-glycine) in two different solvents (water and aqueous guanidinium chloride, GdmCl). The free energies are obtained using the quasichemical organization of the potential distribution theorem, an approach that naturally provides the repulsive (solvophobic or cavity) and attractive (solvophilic) contributions to solvation. The solvophilic contribution is further parsed into a chemistry contribution arising from solute interaction with the solvent in the first solvation shell and a long-range contribution arising from non-specific interactions between the solute and the solvent beyond the first solvation shell. The cavity contribution is obtained for two different envelopes, Σ SE , which theory helps identify as the solvent excluded volume, and Σ G , a larger envelope beyond which solute-solvent interactions are Gaussian. The Σ SE envelope is independent of the solvent, as expected on the basis of the insensitivity to the solvent type of the distance of closest approach between protein heavy atoms and solvent heavy atoms, but contrary to the intuition based on treating solvent constituents as spheres of some effective radii. For both envelopes, the cavity contribution in water is proportional to the surface area of the envelope. The same does not hold for GdmCl(aq), revealing the limitation of using molecular area to assess solvation energetics. The Σ G -cavity contribution predicts that GdmCl(aq) should favor the more compact state, contrary to the role of GdmCl in unfolding proteins. The chemistry contribution attenuates this effect, but still the net local (chemistry plus Σ G -packing) contribution is inadequate in capturing the role of GdmCl. With the inclusion of the long-range contribution, which is dominated by van der Waals interaction, aqueous GdmCl favors the extended conformation over the compact conformation. Our finding emphasizes the importance of weak, but attractive, long-range dispersion interactions in protein solution thermodynamics.

Surface folding-induced attraction and motion of particles in a soft elastic gel: cooperative effects of surface tension, elasticity, and gravity.

PubMed

Chakrabarti, Aditi; Chaudhury, Manoj K

2013-12-17

We report some experimental observations regarding a new type of long-range interaction between rigid particles that prevails when they are suspended in an ultrasoft elastic gel. A denser particle submerges itself to a considerable depth inside the gel and becomes elasto-buoyant by balancing its weight against the elastic force exerted by the surrounding medium. By virtue of a large elasto-capillary length, the surface of the gel wraps around the particle and closes to create a line singularity connecting the particle to the free surface of the gel. A substantial amount of tensile strain is thus developed in the gel network parallel to the free surface that penetrates to a significant depth inside the gel. The field of this tensile strain is rather long-range because of a large gravito-elastic correlation length and sufficiently strong to pull two submerged particles into contact. The particles move toward each other with an effective force following an inverse linear distance law. When more monomers or dimers of the particles are released inside the gel, they orient rather freely inside the capsules where they are located and attract each other to form closely packed clusters. Eventually, these clusters themselves interact and coalesce. This is an emergent phenomenon in which gravity, capillarity, and elasticity work in tandem to create a long-range interaction. We also present the results of a related experiment, in which a particle suspended inside a thickness-graded gel moves accompanied by the continuous folding and the relaxation of the gel's surface.

Soft repulsive mixtures under gravity: Brazil-nut effect, depletion bubbles, boundary layering, nonequilibrium shaking

NASA Astrophysics Data System (ADS)

Kruppa, Tobias; Neuhaus, Tim; Messina, René; Löwen, Hartmut

2012-04-01

A binary mixture of particles interacting via long-ranged repulsive forces is studied in gravity by computer simulation and theory. The more repulsive A-particles create a depletion zone of less repulsive B-particles around them reminiscent to a bubble. Applying Archimedes' principle effectively to this bubble, an A-particle can be lifted in a fluid background of B-particles. This "depletion bubble" mechanism explains and predicts a brazil-nut effect where the heavier A-particles float on top of the lighter B-particles. It also implies an effective attraction of an A-particle towards a hard container bottom wall which leads to boundary layering of A-particles. Additionally, we have studied a periodic inversion of gravity causing perpetuous mutual penetration of the mixture in a slit geometry. In this nonequilibrium case of time-dependent gravity, the boundary layering persists. Our results are based on computer simulations and density functional theory of a two-dimensional binary mixture of colloidal repulsive dipoles. The predicted effects also occur for other long-ranged repulsive interactions and in three spatial dimensions. They are therefore verifiable in settling experiments on dipolar or charged colloidal mixtures as well as in charged granulates and dusty plasmas.

Soft repulsive mixtures under gravity: brazil-nut effect, depletion bubbles, boundary layering, nonequilibrium shaking.

PubMed

Kruppa, Tobias; Neuhaus, Tim; Messina, René; Löwen, Hartmut

2012-04-07

A binary mixture of particles interacting via long-ranged repulsive forces is studied in gravity by computer simulation and theory. The more repulsive A-particles create a depletion zone of less repulsive B-particles around them reminiscent to a bubble. Applying Archimedes' principle effectively to this bubble, an A-particle can be lifted in a fluid background of B-particles. This "depletion bubble" mechanism explains and predicts a brazil-nut effect where the heavier A-particles float on top of the lighter B-particles. It also implies an effective attraction of an A-particle towards a hard container bottom wall which leads to boundary layering of A-particles. Additionally, we have studied a periodic inversion of gravity causing perpetuous mutual penetration of the mixture in a slit geometry. In this nonequilibrium case of time-dependent gravity, the boundary layering persists. Our results are based on computer simulations and density functional theory of a two-dimensional binary mixture of colloidal repulsive dipoles. The predicted effects also occur for other long-ranged repulsive interactions and in three spatial dimensions. They are therefore verifiable in settling experiments on dipolar or charged colloidal mixtures as well as in charged granulates and dusty plasmas.

Chiral d -wave superconductivity in a triangular surface lattice mediated by long-range interaction

NASA Astrophysics Data System (ADS)

Cao, Xiaodong; Ayral, Thomas; Zhong, Zhicheng; Parcollet, Olivier; Manske, Dirk; Hansmann, Philipp

2018-04-01

Adatom systems on the Si(111) surface have recently attracted an increasing attention as strongly correlated systems with a rich phase diagram. We study these materials by a single band model on the triangular lattice, including 1 /r long-range interaction. Employing the recently proposed TRILEX method, we find an unconventional superconducting phase of chiral d -wave symmetry in hole-doped systems. Contrary to usual scenarios where charge and spin fluctuations are seen to compete, here the superconductivity is driven simultaneously by both charge and spin fluctuations and crucially relies on the presence of the long-range tail of the interaction. We provide an analysis of the relevant collective bosonic modes and predict how a cumulative charge and spin paring mechanism leads to superconductivity in doped silicon adatom materials.

Fractional-order difference equations for physical lattices and some applications

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

Tarasov, Vasily E., E-mail: tarasov@theory.sinp.msu.ru

2015-10-15

Fractional-order operators for physical lattice models based on the Grünwald-Letnikov fractional differences are suggested. We use an approach based on the models of lattices with long-range particle interactions. The fractional-order operators of differentiation and integration on physical lattices are represented by kernels of lattice long-range interactions. In continuum limit, these discrete operators of non-integer orders give the fractional-order derivatives and integrals with respect to coordinates of the Grünwald-Letnikov types. As examples of the fractional-order difference equations for physical lattices, we give difference analogs of the fractional nonlocal Navier-Stokes equations and the fractional nonlocal Maxwell equations for lattices with long-range interactions.more » Continuum limits of these fractional-order difference equations are also suggested.« less

Range position and climate sensitivity: The structure of among-population demographic responses to climatic variation

USGS Publications Warehouse

Amburgey, Staci M.; Miller, David A. W.; Grant, Evan H. Campbell; Rittenhouse, Tracy A. G.; Benard, Michael F.; Richardson, Jonathan L.; Urban, Mark C.; Hughson, Ward; Brand, Adrianne B,; Davis, Christopher J.; Hardin, Carmen R.; Paton, Peter W. C.; Raithel, Christopher J.; Relyea, Rick A.; Scott, A. Floyd; Skelly, David K.; Skidds, Dennis E.; Smith, Charles K.; Werner, Earl E.

2018-01-01

Species’ distributions will respond to climate change based on the relationship between local demographic processes and climate and how this relationship varies based on range position. A rarely tested demographic prediction is that populations at the extremes of a species’ climate envelope (e.g., populations in areas with the highest mean annual temperature) will be most sensitive to local shifts in climate (i.e., warming). We tested this prediction using a dynamic species distribution model linking demographic rates to variation in temperature and precipitation for wood frogs (Lithobates sylvaticus) in North America. Using long-term monitoring data from 746 populations in 27 study areas, we determined how climatic variation affected population growth rates and how these relationships varied with respect to long-term climate. Some models supported the predicted pattern, with negative effects of extreme summer temperatures in hotter areas and positive effects on recruitment for summer water availability in drier areas. We also found evidence of interacting temperature and precipitation influencing population size, such as extreme heat having less of a negative effect in wetter areas. Other results were contrary to predictions, such as positive effects of summer water availability in wetter parts of the range and positive responses to winter warming especially in milder areas. In general, we found wood frogs were more sensitive to changes in temperature or temperature interacting with precipitation than to changes in precipitation alone. Our results suggest that sensitivity to changes in climate cannot be predicted simply by knowing locations within the species’ climate envelope. Many climate processes did not affect population growth rates in the predicted direction based on range position. Processes such as species-interactions, local adaptation, and interactions with the physical landscape likely affect the responses we observed. Our work highlights the need to measure demographic responses to changing climate.

Active and Inactive Enhancers Cooperate to Exert Localized and Long-Range Control of Gene Regulation.

PubMed

Proudhon, Charlotte; Snetkova, Valentina; Raviram, Ramya; Lobry, Camille; Badri, Sana; Jiang, Tingting; Hao, Bingtao; Trimarchi, Thomas; Kluger, Yuval; Aifantis, Iannis; Bonneau, Richard; Skok, Jane A

2016-06-07

V(D)J recombination relies on the presence of proximal enhancers that activate the antigen receptor (AgR) loci in a lineage- and stage-specific manner. Unexpectedly, we find that both active and inactive AgR enhancers cooperate to disseminate their effects in a localized and long-range manner. Here, we demonstrate the importance of short-range contacts between active enhancers that constitute an Igk super-enhancer in B cells. Deletion of one element reduces the interaction frequency between other enhancers in the hub, which compromises the transcriptional output of each component. Furthermore, we establish that, in T cells, long-range contact and cooperation between the inactive Igk enhancer MiEκ and the active Tcrb enhancer Eβ alters enrichment of CBFβ binding in a manner that impacts Tcrb recombination. These findings underline the complexities of enhancer regulation and point to a role for localized and long-range enhancer-sharing between active and inactive elements in lineage- and stage-specific control. Copyright © 2016 The Author(s). Published by Elsevier Inc. All rights reserved.

Abnormal blueshift of the absorption edge in graphene nanodots

NASA Astrophysics Data System (ADS)

Sheng, Weidong

2018-06-01

In a conventional semiconductor, when the dielectric screening effect is suppressed, the exciton binding energy increases and the corresponding excitonic transition would exhibit a redshift in the spectrum. In this work, I study the optical properties of hexagonal graphene nanodots by using a configuration interaction approach and reveal that the edge of the absorption spectrum shows an abnormal blueshift as the environmental dielectric constant ɛr decreases. The two dominant many-body effects in the nanodot: the quasiparticle and excitonic effects are both found to scale almost linearly with ɛr-1. The former is shown to have a larger proportionality constant and thus accounts for the blueshift of the absorption edge. In contrast to the long-range Coulomb interaction, the on-site Coulomb energy is found to have a negative impact on the bright excitonic states. In the presence of a strong dielectric screening effect, a strong short-range Coulomb interaction is revealed to be responsible for the disintegration of the bright exciton.

Surface plasmon effects in the absorption enhancements of amorphous silicon solar cells with periodical metal nanowall and nanopillar structures.

PubMed

Lin, Hung-Yu; Kuo, Yang; Liao, Cheng-Yuan; Yang, C C; Kiang, Yean-Woei

2012-01-02

The authors numerically investigate the absorption enhancement of an amorphous Si solar cell, in which a periodical one-dimensional nanowall or two-dimensional nanopillar structure of the Ag back-reflector is fabricated such that a dome-shaped grating geometry is formed after Si deposition and indium-tin-oxide coating. In this investigation, the effects of surface plasmon (SP) interaction in such a metal nanostructure are of major concern. Absorption enhancement in most of the solar spectral range of significant amorphous Si absorption (320-800 nm) is observed in a grating solar cell. In the short-wavelength range of high amorphous Si absorption, the weakly wavelength-dependent absorption enhancement is mainly caused by the broadband anti-reflection effect, which is produced through the surface nano-grating structures. In the long-wavelength range of diminishing amorphous Si absorption, the highly wavelength-sensitive absorption enhancement is mainly caused by Fabry-Perot resonance and SP interaction. The SP interaction includes the contributions of surface plasmon polariton and localized surface plasmon.

Effects of different dispersal patterns on the presence-absence of multiple species

NASA Astrophysics Data System (ADS)

Mohd, Mohd Hafiz; Murray, Rua; Plank, Michael J.; Godsoe, William

2018-03-01

Predicting which species will be present (or absent) across a geographical region remains one of the key problems in ecology. Numerous studies have suggested several ecological factors that can determine species presence-absence: environmental factors (i.e. abiotic environments), interactions among species (i.e. biotic interactions) and dispersal process. While various ecological factors have been considered, less attention has been given to the problem of understanding how different dispersal patterns, in interaction with other factors, shape community assembly in the presence of priority effects (i.e. where relative initial abundances determine the long-term presence-absence of each species). By employing both local and non-local dispersal models, we investigate the consequences of different dispersal patterns on the occurrence of priority effects and coexistence in multi-species communities. In the case of non-local, but short-range dispersal, we observe agreement with the predictions of local models for weak and medium dispersal strength, but disagreement for relatively strong dispersal levels. Our analysis shows the existence of a threshold value in dispersal strength (i.e. saddle-node bifurcation) above which priority effects disappear. These results also reveal a co-dimension 2 point, corresponding to a degenerate transcritical bifurcation: at this point, the transcritical bifurcation changes from subcritical to supercritical with corresponding creation of a saddle-node bifurcation curve. We observe further contrasting effects of non-local dispersal as dispersal distance changes: while very long-range dispersal can lead to species extinctions, intermediate-range dispersal can permit more outcomes with multi-species coexistence than short-range dispersal (or purely local dispersal). Overall, our results show that priority effects are more pronounced in the non-local dispersal models than in the local dispersal models. Taken together, our findings highlight the profound delicacy in the mediation of priority effects by dispersal processes: ;big steps; can have more influence than many ;small steps;.

Many-body delocalization in a strongly disordered system with long-range interactions: Finite-size scaling

NASA Astrophysics Data System (ADS)

Burin, Alexander L.

2015-03-01

Many-body localization in a disordered system of interacting spins coupled by the long-range interaction 1 /Rα is investigated combining analytical theory considering resonant interactions and a finite-size scaling of exact numerical solutions with number of spins N . The numerical results for a one-dimensional system are consistent with the general expectations of analytical theory for a d -dimensional system including the absence of localization in the infinite system at α <2 d and a universal scaling of a critical energy disordering Wc∝N2/d -α d .

Many-body localization in Ising models with random long-range interactions

NASA Astrophysics Data System (ADS)

Li, Haoyuan; Wang, Jia; Liu, Xia-Ji; Hu, Hui

2016-12-01

We theoretically investigate the many-body localization phase transition in a one-dimensional Ising spin chain with random long-range spin-spin interactions, Vi j∝|i-j |-α , where the exponent of the interaction range α can be tuned from zero to infinitely large. By using exact diagonalization, we calculate the half-chain entanglement entropy and the energy spectral statistics and use them to characterize the phase transition towards the many-body localization phase at infinite temperature and at sufficiently large disorder strength. We perform finite-size scaling to extract the critical disorder strength and the critical exponent of the divergent localization length. With increasing α , the critical exponent experiences a sharp increase at about αc≃1.2 and then gradually decreases to a value found earlier in a disordered short-ranged interacting spin chain. For α <αc , we find that the system is mostly localized and the increase in the disorder strength may drive a transition between two many-body localized phases. In contrast, for α >αc , the transition is from a thermalized phase to the many-body localization phase. Our predictions could be experimentally tested with an ion-trap quantum emulator with programmable random long-range interactions, or with randomly distributed Rydberg atoms or polar molecules in lattices.

Local rectification of heat flux

NASA Astrophysics Data System (ADS)

Pons, M.; Cui, Y. Y.; Ruschhaupt, A.; Simón, M. A.; Muga, J. G.

2017-09-01

We present a chain-of-atoms model where heat is rectified, with different fluxes from the hot to the cold baths located at the chain boundaries when the temperature bias is reversed. The chain is homogeneous except for boundary effects and a local modification of the interactions at one site, the “impurity”. The rectification mechanism is due here to the localized impurity, the only asymmetrical element of the structure, apart from the externally imposed temperature bias, and does not rely on putting in contact different materials or other known mechanisms such as grading or long-range interactions. The effect survives if all interaction forces are linear except the ones for the impurity.

Understanding the electron-phonon interaction in polar crystals: Perspective presented by the vibronic theory

NASA Astrophysics Data System (ADS)

Pishtshev, A.; Kristoffel, N.

2017-05-01

We outline our novel results relating to the physics of the electron-TO-phonon (el-TO-ph) interaction in a polar crystal. We explained why the el-TO-ph interaction becomes effectively strong in a ferroelectric, and showed how the electron density redistribution establishes favorable conditions for soft-behavior of the long-wavelength branch of the active TO vibration. In the context of the vibronic theory it has been demonstrated that at the macroscopic level the interaction of electrons with the polar zone-centre TO phonons can be associated with the internal long-range dipole forces. Also we elucidated a methodological issue of how local field effects are incorporated within the vibronic theory. These result provided not only substantial support for the vibronic mechanism of ferroelectricity but also presented direct evidence of equivalence between vibronic and the other lattice dynamics models. The corresponding comparison allowed us to introduce the original parametrization for constants of the vibronic interaction in terms of key material constants. The applicability of the suggested formula has been tested for a wide class of polar materials.

Observation of prethermalization in long-range interacting spin chains

PubMed Central

Neyenhuis, Brian; Zhang, Jiehang; Hess, Paul W.; Smith, Jacob; Lee, Aaron C.; Richerme, Phil; Gong, Zhe-Xuan; Gorshkov, Alexey V.; Monroe, Christopher

2017-01-01

Although statistical mechanics describes thermal equilibrium states, these states may or may not emerge dynamically for a subsystem of an isolated quantum many-body system. For instance, quantum systems that are near-integrable usually fail to thermalize in an experimentally realistic time scale, and instead relax to quasi-stationary prethermal states that can be described by statistical mechanics, when approximately conserved quantities are included in a generalized Gibbs ensemble (GGE). We experimentally study the relaxation dynamics of a chain of up to 22 spins evolving under a long-range transverse-field Ising Hamiltonian following a sudden quench. For sufficiently long-range interactions, the system relaxes to a new type of prethermal state that retains a strong memory of the initial conditions. However, the prethermal state in this case cannot be described by a standard GGE; it rather arises from an emergent double-well potential felt by the spin excitations. This result shows that prethermalization occurs in a broader context than previously thought, and reveals new challenges for a generic understanding of the thermalization of quantum systems, particularly in the presence of long-range interactions. PMID:28875166

Lateral organization of biological membranes: role of long-range interactions.

PubMed

Duneau, Jean-Pierre; Sturgis, James N

2013-12-01

The lateral organization of biological membranes is of great importance in many biological processes, both for the formation of specific structures such as super-complexes and for function as observed in signal transduction systems. Over the last years, AFM studies, particularly of bacterial photosynthetic membranes, have revealed that certain proteins are able to segregate into functional domains with a specific organization. Furthermore, the extended non-random nature of the organization has been suggested to be important for the energy and redox transport properties of these specialized membranes. In the work reported here, using a coarse-grained Monte Carlo approach, we have investigated the nature of interaction potentials able to drive the formation and segregation of specialized membrane domains from the rest of the membrane and furthermore how the internal organization of the segregated domains can be modulated by the interaction potentials. These simulations show that long-range interactions are necessary to allow formation of membrane domains of realistic structure. We suggest that such possibly non-specific interactions may be of great importance in the lateral organization of biological membranes in general and in photosynthetic systems in particular. Finally, we consider the possible molecular origins of such interactions and suggest a fundamental role for lipid-mediated interactions in driving the formation of specialized photosynthetic membrane domains. We call these lipid-mediated interactions a 'lipophobic effect.'

Quantum simulations of the Ising model with trapped ions: Devil's staircase and arbitrary lattice proposal

NASA Astrophysics Data System (ADS)

Korenblit, Simcha

A collection of trapped atomic ions represents one of the most attractive platforms for the quantum simulation of interacting spin networks and quantum magnetism. Spin-dependent optical dipole forces applied to an ion crystal create long-range effective spin-spin interactions and allow the simulation of spin Hamiltonians that possess nontrivial phases and dynamics. We trap linear chains of 171Yb+ ions in a Paul trap, and constrain the occupation of energy levels to the ground hyperne clock-states, creating a qubit or pseudo-spin 1/2 system. We proceed to implement spin-spin couplings between two ions using the far detuned Molmer-Sorenson scheme and perform adiabatic quantum simulations of Ising Hamiltonians with long-range couplings. We then demonstrate our ability to control the sign and relative strength of the interaction between three ions. Using this control, we simulate a frustrated triangular lattice, and for the first time establish an experimental connection between frustration and quantum entanglement. We then scale up our simulation to show phase transitions from paramagnetism to ferromagnetism for nine ions, and to anti-ferromagnetism for sixteen ions. The experimental work culminates with our most complicated Hamiltonian---a long range anti-ferromagnetic Ising interaction between 10 ions with a biasing axial field. Theoretical work presented in this thesis shows how the approach to quantum simulation utilized in this thesis can be further extended and improved. It is shown how appropriate design of laser fields can provide for arbitrary multidimensional spin-spin interaction graphs even for the case of a linear spatial array of ions. This scheme uses currently existing trap technology and is scalable to levels where classical methods of simulation are intractable.

Disordered hyperuniformity in two-component nonadditive hard-disk plasmas

NASA Astrophysics Data System (ADS)

Lomba, Enrique; Weis, Jean-Jacques; Torquato, Salvatore

2017-12-01

We study the behavior of a classical two-component ionic plasma made up of nonadditive hard disks with additional logarithmic Coulomb interactions between them. Due to the Coulomb repulsion, long-wavelength total density fluctuations are suppressed and the system is globally hyperuniform. Short-range volume effects lead to phase separation or to heterocoordination for positive or negative nonadditivities, respectively. These effects compete with the hidden long-range order imposed by hyperuniformity. As a result, the critical behavior of the mixture is modified, with long-wavelength concentration fluctuations partially damped when the system is charged. It is also shown that the decrease of configurational entropy due to hyperuniformity originates from contributions beyond the two-particle level. Finally, despite global hyperuniformity, we show that in our system the spatial configuration associated with each component separately is not hyperuniform, i.e., the system is not "multihyperuniform."

Surprises from quenches in long-range-interacting systems: temperature inversion and cooling

NASA Astrophysics Data System (ADS)

Gupta, Shamik; Casetti, Lapo

2016-10-01

What happens when one of the parameters governing the dynamics of a long-range interacting system of particles in thermal equilibrium is abruptly changed (quenched) to a different value? While a short-range system, under the same conditions, will relax in time to a new thermal equilibrium with a uniform temperature across the system, a long-range system shows a fast relaxation to a non-equilibrium quasistationary state (QSS). The lifetime of such an off-equilibrium state diverges with the system size, and the temperature is non-uniform across the system. Quite surprisingly, the density profile in the QSS obtained after the quench is anticorrelated with the temperature profile in space, thus exhibiting the phenomenon of temperature inversion: denser regions are colder than sparser ones. We illustrate with extensive molecular dynamics simulations the ubiquity of this scenario in a prototypical long-range interacting system subject to a variety of quenching protocols, and in a model that mimics an experimental setup of atoms interacting with light in an optical cavity. We further demonstrate how a procedure of iterative quenching combined with filtering out the high-energy particles in the system may be employed to cool the system. Temperature inversion is observed in nature in some astrophysical settings; our results imply that such a phenomenon should be observable, and could even be exploitable to advantage, also in controlled laboratory experiments.

Development of Coarse Grained Models for Long Chain Alkanes

NASA Astrophysics Data System (ADS)

Gyawali, Gaurav; Sternfield, Samuel; Hwang, In Chul; Rick, Steven; Kumar, Revati; Rick Group Team; Kumar Group Team

Modeling aggregation in aqueous solution is a challenge for molecular simulations as it involves long time scales, a range of length scales, and the correct balance of hydrophobic and hydrophilic interactions. We have developed a coarse-grained model fast enough for the rapid testing of molecular structures for their aggregation properties. This model, using the Stillinger-Weber potential, achieves efficiency through a reduction in the number of interaction sites and the use of short-ranged interactions. The model can be two to three orders of magnitude more efficient than conventional all atom simulations, yet through a careful parameterization process and the use of many-body interactions can be remarkably accurate. We have developed models for long chain alkanes in water that reproduce the thermodynamics and structure of water-alkane and liquid alkane systems.

Modification of the G-phonon mode of graphene by nitrogen doping

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

Lukashev, Pavel V., E-mail: pavel.lukashev@uni.edu; Hurley, Noah; Zhao, Liuyan

2016-01-25

The effect of nitrogen doping on the phonon spectra of graphene is analyzed. In particular, we employ first-principles calculations and scanning Raman analysis to investigate the dependence of phonon frequencies in graphene on the concentration of nitrogen dopants. We demonstrate that the G phonon frequency shows oscillatory behavior as a function of nitrogen concentration. We analyze different mechanisms which could potentially be responsible for this behavior, such as Friedel charge oscillations around the localized nitrogen impurity atom, the bond length change between nitrogen impurity and its nearest neighbor carbon atoms, and the long-range interactions of the nitrogen point defects. Wemore » show that the bond length change and the long range interaction of point defects are possible mechanisms responsible for the oscillatory behavior of the G frequency as a function of nitrogen concentration. At the same time, Friedel charge oscillations are unlikely to contribute to this behavior.« less

Pressure induced enhancement of the magnetic ordering temperature in rhenium(IV) monomers

NASA Astrophysics Data System (ADS)

Woodall, Christopher H.; Craig, Gavin A.; Prescimone, Alessandro; Misek, Martin; Cano, Joan; Faus, Juan; Probert, Michael R.; Parsons, Simon; Moggach, Stephen; Martínez-Lillo, José; Murrie, Mark; Kamenev, Konstantin V.; Brechin, Euan K.

2016-12-01

Materials that demonstrate long-range magnetic order are synonymous with information storage and the electronics industry, with the phenomenon commonly associated with metals, metal alloys or metal oxides and sulfides. A lesser known family of magnetically ordered complexes are the monometallic compounds of highly anisotropic d-block transition metals; the `transformation' from isolated zero-dimensional molecule to ordered, spin-canted, three-dimensional lattice being the result of through-space interactions arising from the combination of large magnetic anisotropy and spin-delocalization from metal to ligand which induces important intermolecular contacts. Here we report the effect of pressure on two such mononuclear rhenium(IV) compounds that exhibit long-range magnetic order under ambient conditions via a spin canting mechanism, with Tc controlled by the strength of the intermolecular interactions. As these are determined by intermolecular distance, `squeezing' the molecules closer together generates remarkable enhancements in ordering temperatures, with a linear dependence of Tc with pressure.

Dynamics of correlations in long-range quantum systems follwing a quantum quench

NASA Astrophysics Data System (ADS)

Cevolani, Lorenzo; Carleo, Giuseppe; Sanchez-Palencia, Laurent

We study how and how fast correlations can spread in a quantum system abruptly driven out of equilibrium by a quantum quench. This protocol can be experimentally realized and it allow to address fundamental questions concerning the quasi-locality principle in isolated quantum systems with both short- and long-range interactions. We focus on two different models describing, respectively, lattice bosons, and spins. Our study is based on a combined approach, based on one hand on accurate many-body numerical calculations and on the other hand on a quasi-particle microscopic theory. We find that, for sufficiently fast decaying interaction potential the propagation is ballistic and the Lieb-Robinson bounds for long-range interactions are never attained. When the interactions are really long-range, the scenario is completely different in the two cases. In the bosonic system the locality is preserved and a ballistic propagation is still present while in the spin system an instantaneous propagation of correlations completely destroys locality. Using the microscopic point of view we can quantitatively describe all the different regimes, from instantaneous to ballistic, found in the spin model and we explain how locality is protected in the bosonic model leading to a ballistic propagation. ERC (FP7/2007-2013 No. 256294), QUIC (H2020 No. 641122).

Effective theory and breakdown of conformal symmetry in a long-range quantum chain

NASA Astrophysics Data System (ADS)

Lepori, L.; Vodola, D.; Pupillo, G.; Gori, G.; Trombettoni, A.

2016-11-01

We deal with the problem of studying the symmetries and the effective theories of long-range models around their critical points. A prominent issue is to determine whether they possess (or not) conformal symmetry (CS) at criticality and how the presence of CS depends on the range of the interactions. To have a model, both simple to treat and interesting, where to investigate these questions, we focus on the Kitaev chain with long-range pairings decaying with distance as power-law with exponent α. This is a quadratic solvable model, yet displaying non-trivial quantum phase transitions. Two critical lines are found, occurring respectively at a positive and a negative chemical potential. Focusing first on the critical line at positive chemical potential, by means of a renormalization group approach we derive its effective theory close to criticality. Our main result is that the effective action is the sum of two terms: a Dirac action SD, found in the short-range Ising universality class, and an "anomalous" CS breaking term SAN. While SD originates from low-energy excitations in the spectrum, SAN originates from the higher energy modes where singularities develop, due to the long-range nature of the model. At criticality SAN flows to zero for α > 2, while for α < 2 it dominates and determines the breakdown of the CS. Out of criticality SAN breaks, in the considered approximation, the effective Lorentz invariance (ELI) for every finite α. As α increases such ELI breakdown becomes less and less pronounced and in the short-range limit α → ∞ the ELI is restored. In order to test the validity of the determined effective theory, we compared the two-fermion static correlation functions and the von Neumann entropy obtained from them with the ones calculated on the lattice, finding agreement. These results explain two observed features characteristic of long-range models, the hybrid decay of static correlation functions within gapped phases and the area-law violation for the von Neumann entropy. The proposed scenario is expected to hold in other long-range models displaying quasiparticle excitations in ballistic regime. From the effective theory one can also see that new phases emerge for α < 1. Finally we show that at every finite α the critical exponents, defined as for the short-range (α → ∞) model, are not altered. This also shows that the long-range paired Kitaev chain provides an example of a long-range model in which the value of α where the CS is broken does not coincide with the value at which the critical exponents start to differ from the ones of the corresponding short-range model. At variance, for the second critical line, having negative chemical potential, only SAN (SD) is present for 1 < α < 2 (for α > 2). Close to this line, where the minimum of the spectrum coincides with the momentum where singularities develop, the critical exponents change where CS is broken.

Energy transfer and correlations in cavity-embedded donor-acceptor configurations.

PubMed

Reitz, Michael; Mineo, Francesca; Genes, Claudiu

2018-06-13

The rate of energy transfer in donor-acceptor systems can be manipulated via the common interaction with the confined electromagnetic modes of a micro-cavity. We analyze the competition between the near-field short range dipole-dipole energy exchange processes and the cavity mediated long-range interactions in a simplified model consisting of effective two-level quantum emitters that could be relevant for molecules in experiments under cryogenic conditions. We find that free-space collective incoherent interactions, typically associated with sub- and superradiance, can modify the traditional resonant energy transfer scaling with distance. The same holds true for cavity-mediated collective incoherent interactions in a weak-coupling but strong-cooperativity regime. In the strong coupling regime, we elucidate the effect of pumping into cavity polaritons and analytically identify an optimal energy flow regime characterized by equal donor/acceptor Hopfield coefficients in the middle polariton. Finally we quantify the build-up of quantum correlations in the donor-acceptor system via the two-qubit concurrence as a measure of entanglement.

Mechanobiological induction of long-range contractility by diffusing biomolecules and size scaling in cell assemblies

NASA Astrophysics Data System (ADS)

Dasbiswas, K.; Alster, E.; Safran, S. A.

2016-06-01

Mechanobiological studies of cell assemblies have generally focused on cells that are, in principle, identical. Here we predict theoretically the effect on cells in culture of locally introduced biochemical signals that diffuse and locally induce cytoskeletal contractility which is initially small. In steady-state, both the concentration profile of the signaling molecule as well as the contractility profile of the cell assembly are inhomogeneous, with a characteristic length that can be of the order of the system size. The long-range nature of this state originates in the elastic interactions of contractile cells (similar to long-range “macroscopic modes” in non-living elastic inclusions) and the non-linear diffusion of the signaling molecules, here termed mechanogens. We suggest model experiments on cell assemblies on substrates that can test the theory as a prelude to its applicability in embryo development where spatial gradients of morphogens initiate cellular development.

Quantum gases. Observation of many-body dynamics in long-range tunneling after a quantum quench.

PubMed

Meinert, Florian; Mark, Manfred J; Kirilov, Emil; Lauber, Katharina; Weinmann, Philipp; Gröbner, Michael; Daley, Andrew J; Nägerl, Hanns-Christoph

2014-06-13

Quantum tunneling is at the heart of many low-temperature phenomena. In strongly correlated lattice systems, tunneling is responsible for inducing effective interactions, and long-range tunneling substantially alters many-body properties in and out of equilibrium. We observe resonantly enhanced long-range quantum tunneling in one-dimensional Mott-insulating Hubbard chains that are suddenly quenched into a tilted configuration. Higher-order tunneling processes over up to five lattice sites are observed as resonances in the number of doubly occupied sites when the tilt per site is tuned to integer fractions of the Mott gap. This forms a basis for a controlled study of many-body dynamics driven by higher-order tunneling and demonstrates that when some degrees of freedom are frozen out, phenomena that are driven by small-amplitude tunneling terms can still be observed. Copyright © 2014, American Association for the Advancement of Science.

The nature of cumulative impacts on biotic diversity of wetland vertebrates

NASA Astrophysics Data System (ADS)

Harris, Larry D.

1988-09-01

There is no longer any doubt that cumulative impacts have important effects on wetland vertebrates. Interactions of species diversity and community structure produce a complex pattern in which environmental impacts can play a highly significant role. Various examples show how wetlands maintain the biotic diversity within and among vertebrate populations, and some of the ways that environmental perturbations can interact to reduce this diversity. The trophic and habitat pyramids are useful organizing concepts. Habitat fragmentation can have severe effects at all levels, reducing the usable range of the larger habitat generalists while threatening the genetic integrity of small, isolated populations. The complexity of trophic interactions, and the propensity, or necessity, of vertebrates to switch from one food source to another—something we know little about—makes using food chain support as a variable for predicting environmental impacts very questionable. Historical instances illustrate the effects of the accumulation of impacts on vertebrates. At present it is nearly impossible to predict the result of three or more different kinds of perturbations, although long-range effects can be observed. One case in point is waterfowl; while their ingestion of lead shot, harvesting by hunters during migration, and loss of habitat have caused waterfowl populations to decline, the proportional responsibility of these factors has not been determined. Further examples show multiplicative effects of similar actions, effects with long time lags, diffuse processes in the landscape that may have concentrated effects on a component subsystem, and a variety of other interactions of increasing complexity. Not only is more information needed at all levels; impacts must be assessed on a landscape or regional scale to produce informed management decisions. I conclude that a system of replicate wetland reserves that are allowed to interact naturally with the surrounding landscape will be more effective in preserving biotic diversity than isolated sanctuaries.

Glass transition of charged particles in two-dimensional confinement.

PubMed

Yazdi, Anoosheh; Heinen, Marco; Ivlev, Alexei; Löwen, Hartmut; Sperl, Matthias

2015-05-01

The glass transition of mesoscopic charged particles in two-dimensional confinement is studied by mode-coupling theory. We consider two types of effective interactions between the particles, corresponding to two different models for the distribution of surrounding ions that are integrated out in coarse-grained descriptions. In the first model, a planar monolayer of charged particles is immersed in an unbounded isotropic bath of ions, giving rise to an isotropically screened Debye-Hückel (Yukawa)-type effective interaction. The second, experimentally more relevant system is a monolayer of negatively charged particles that levitate atop a flat horizontal electrode, as frequently encountered in laboratory experiments with complex (dusty) plasmas. A steady plasma current toward the electrode gives rise to an anisotropic effective interaction potential between the particles, with an algebraically long-ranged in-plane decay. In a comprehensive parameter scan that covers the typical range of experimentally accessible plasma conditions, we calculate and compare the mode-coupling predictions for the glass transition in both kinds of systems.

NONLINEAR AND FIBER OPTICS: Phase locking of a laser array in the case of different types of multibeam intracavity interaction in nonlinear media

NASA Astrophysics Data System (ADS)

Bel'dyugin, Igor'M.; Alimin, D. D.; Zolotarev, M. V.

1991-03-01

A theoretical investigation is made of the phase locking of a laser array in the case of different types of multibeam intracavity interaction in nonlinear media. The conditions are found under which a long-range coupling of the "all with all" type is established between the lasers and also when only the nearest neighbors interact (short-range coupling). The influence of the number of lasers, frequency offsets of their resonators, and of the coupling coefficients on the phase-locking band is considered. Expressions are obtained for determination of the threshold values of the gain and of the frequency characteristics of cophasal and noncophasal operation of a laser array under long-range and short-range coupling conditions. A study is made of the influence of the parameters of a resonantly absorbing medium on phase locking of a set of lasers and it is shown that in the case of the optimal long-range coupling the phase-locking band is independent of the number of lasers.

Finite-size scaling above the upper critical dimension in Ising models with long-range interactions

NASA Astrophysics Data System (ADS)

Flores-Sola, Emilio J.; Berche, Bertrand; Kenna, Ralph; Weigel, Martin

2015-01-01

The correlation length plays a pivotal role in finite-size scaling and hyperscaling at continuous phase transitions. Below the upper critical dimension, where the correlation length is proportional to the system length, both finite-size scaling and hyperscaling take conventional forms. Above the upper critical dimension these forms break down and a new scaling scenario appears. Here we investigate this scaling behaviour by simulating one-dimensional Ising ferromagnets with long-range interactions. We show that the correlation length scales as a non-trivial power of the linear system size and investigate the scaling forms. For interactions of sufficiently long range, the disparity between the correlation length and the system length can be made arbitrarily large, while maintaining the new scaling scenarios. We also investigate the behavior of the correlation function above the upper critical dimension and the modifications imposed by the new scaling scenario onto the associated Fisher relation.

Toward lattice fractional vector calculus

NASA Astrophysics Data System (ADS)

Tarasov, Vasily E.

2014-09-01

An analog of fractional vector calculus for physical lattice models is suggested. We use an approach based on the models of three-dimensional lattices with long-range inter-particle interactions. The lattice analogs of fractional partial derivatives are represented by kernels of lattice long-range interactions, where the Fourier series transformations of these kernels have a power-law form with respect to wave vector components. In the continuum limit, these lattice partial derivatives give derivatives of non-integer order with respect to coordinates. In the three-dimensional description of the non-local continuum, the fractional differential operators have the form of fractional partial derivatives of the Riesz type. As examples of the applications of the suggested lattice fractional vector calculus, we give lattice models with long-range interactions for the fractional Maxwell equations of non-local continuous media and for the fractional generalization of the Mindlin and Aifantis continuum models of gradient elasticity.

Quantization of geometric phase with integer and fractional topological characterization in a quantum Ising chain with long-range interaction.

PubMed

Sarkar, Sujit

2018-04-12

An attempt is made to study and understand the behavior of quantization of geometric phase of a quantum Ising chain with long range interaction. We show the existence of integer and fractional topological characterization for this model Hamiltonian with different quantization condition and also the different quantized value of geometric phase. The quantum critical lines behave differently from the perspective of topological characterization. The results of duality and its relation to the topological quantization is presented here. The symmetry study for this model Hamiltonian is also presented. Our results indicate that the Zak phase is not the proper physical parameter to describe the topological characterization of system with long range interaction. We also present quite a few exact solutions with physical explanation. Finally we present the relation between duality, symmetry and topological characterization. Our work provides a new perspective on topological quantization.

General transfer matrix formalism to calculate DNA-protein-drug binding in gene regulation: application to OR operator of phage lambda.

PubMed

Teif, Vladimir B

2007-01-01

The transfer matrix methodology is proposed as a systematic tool for the statistical-mechanical description of DNA-protein-drug binding involved in gene regulation. We show that a genetic system of several cis-regulatory modules is calculable using this method, considering explicitly the site-overlapping, competitive, cooperative binding of regulatory proteins, their multilayer assembly and DNA looping. In the methodological section, the matrix models are solved for the basic types of short- and long-range interactions between DNA-bound proteins, drugs and nucleosomes. We apply the matrix method to gene regulation at the O(R) operator of phage lambda. The transfer matrix formalism allowed the description of the lambda-switch at a single-nucleotide resolution, taking into account the effects of a range of inter-protein distances. Our calculations confirm previously established roles of the contact CI-Cro-RNAP interactions. Concerning long-range interactions, we show that while the DNA loop between the O(R) and O(L) operators is important at the lysogenic CI concentrations, the interference between the adjacent promoters P(R) and P(RM) becomes more important at small CI concentrations. A large change in the expression pattern may arise in this regime due to anticooperative interactions between DNA-bound RNA polymerases. The applicability of the matrix method to more complex systems is discussed.

General transfer matrix formalism to calculate DNA–protein–drug binding in gene regulation: application to OR operator of phage λ

PubMed Central

Teif, Vladimir B.

2007-01-01

The transfer matrix methodology is proposed as a systematic tool for the statistical–mechanical description of DNA–protein–drug binding involved in gene regulation. We show that a genetic system of several cis-regulatory modules is calculable using this method, considering explicitly the site-overlapping, competitive, cooperative binding of regulatory proteins, their multilayer assembly and DNA looping. In the methodological section, the matrix models are solved for the basic types of short- and long-range interactions between DNA-bound proteins, drugs and nucleosomes. We apply the matrix method to gene regulation at the OR operator of phage λ. The transfer matrix formalism allowed the description of the λ-switch at a single-nucleotide resolution, taking into account the effects of a range of inter-protein distances. Our calculations confirm previously established roles of the contact CI–Cro–RNAP interactions. Concerning long-range interactions, we show that while the DNA loop between the OR and OL operators is important at the lysogenic CI concentrations, the interference between the adjacent promoters PR and PRM becomes more important at small CI concentrations. A large change in the expression pattern may arise in this regime due to anticooperative interactions between DNA-bound RNA polymerases. The applicability of the matrix method to more complex systems is discussed. PMID:17526526

Ab initio calculation of electron–phonon coupling in monoclinic β-Ga{sub 2}O{sub 3} crystal

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

Ghosh, Krishnendu, E-mail: kghosh3@buffalo.edu; Singisetti, Uttam, E-mail: uttamsin@buffalo.edu

2016-08-15

The interaction between electrons and vibrational modes in monoclinic β-Ga{sub 2}O{sub 3} is theoretically investigated using ab-initio calculations. The large primitive cell of β-Ga{sub 2}O{sub 3} gives rise to 30 phonon modes all of which are taken into account in transport calculation. The electron-phonon interaction is calculated under density functional perturbation theory and then interpolated using Wannier–Fourier interpolation. The long-range interaction elements between electrons and polar optical phonon (POP) modes are calculated separately using the Born effective charge tensor. The direction dependence of the long-range POP coupling in a monoclinic crystal is explored and is included in the transport calculations.more » Scattering rate calculations are done using the Fermi golden rule followed by solving the Boltzmann transport equation using the Rode's method to estimate low field mobility. A room temperature mobility of 115 cm{sup 2}/V s is observed. Comparison with recent experimentally reported mobility is done for a wide range of temperatures (30 K–650 K). It is also found that the POP interaction dominates the electron mobility under low electric field conditions. The relative contribution of the different POP modes is analyzed and the mode 21 meV POP is found to have the highest impact on low field electron mobility at room temperature.« less

Nucleic acids: theory and computer simulation, Y2K.

PubMed

Beveridge, D L; McConnell, K J

2000-04-01

Molecular dynamics simulations on DNA and RNA that include solvent are now being performed under realistic environmental conditions of water activity and salt. Improvements to force-fields and treatments of long-range interactions have significantly increased the reliability of simulations. New studies of sequence effects, axis bending, solvation and conformational transitions have appeared.

Perturbation of nuclear architecture by long-distance chromosome interactions.

PubMed

Dernburg, A F; Broman, K W; Fung, J C; Marshall, W F; Philips, J; Agard, D A; Sedat, J W

1996-05-31

Position-effect variegation (PEV) describes the stochastic transcriptional silencing of a gene positioned adjacent to heterochromatin. Using FISH, we have tested whether variegated expression of the eye-color gene brown in Drosophila is influenced by its nuclear localization. In embryonic nuclei, a heterochromatic insertion at the brown locus is always spatially isolated from other heterochromatin. However, during larval development this insertion physically associates with other heterochromatic regions on the same chromosome in a stochastic manner. These observations indicate that the brown gene is silenced by specific contact with centromeric heterochromatin. Moreover, they provide direct evidence for long-range chromosome interactions and their impact on three-dimensional nuclear architecture, while providing a cohesive explanation for the phenomenon of PEV.

Simple vertex correction improves G W band energies of bulk and two-dimensional crystals

NASA Astrophysics Data System (ADS)

Schmidt, Per S.; Patrick, Christopher E.; Thygesen, Kristian S.

2017-11-01

The G W self-energy method has long been recognized as the gold standard for quasiparticle (QP) calculations of solids in spite of the fact that the neglect of vertex corrections and the use of a density-functional theory starting point lack rigorous justification. In this work we remedy this situation by including a simple vertex correction that is consistent with a local-density approximation starting point. We analyze the effect of the self-energy by splitting it into short-range and long-range terms which are shown to govern, respectively, the center and size of the band gap. The vertex mainly improves the short-range correlations and therefore has a small effect on the band gap, while it shifts the band gap center up in energy by around 0.5 eV, in good agreement with experiments. Our analysis also explains how the relative importance of short- and long-range interactions in structures of different dimensionality is reflected in their QP energies. Inclusion of the vertex comes at practically no extra computational cost and even improves the basis set convergence compared to G W . Taken together, the method provides an efficient and rigorous improvement over the G W approximation.

Fast Quantum State Transfer and Entanglement Renormalization Using Long-Range Interactions.

PubMed

Eldredge, Zachary; Gong, Zhe-Xuan; Young, Jeremy T; Moosavian, Ali Hamed; Foss-Feig, Michael; Gorshkov, Alexey V

2017-10-27

In short-range interacting systems, the speed at which entanglement can be established between two separated points is limited by a constant Lieb-Robinson velocity. Long-range interacting systems are capable of faster entanglement generation, but the degree of the speedup possible is an open question. In this Letter, we present a protocol capable of transferring a quantum state across a distance L in d dimensions using long-range interactions with a strength bounded by 1/r^{α}. If α

Fast Quantum State Transfer and Entanglement Renormalization Using Long-Range Interactions

NASA Astrophysics Data System (ADS)

Eldredge, Zachary; Gong, Zhe-Xuan; Young, Jeremy T.; Moosavian, Ali Hamed; Foss-Feig, Michael; Gorshkov, Alexey V.

2017-10-01

In short-range interacting systems, the speed at which entanglement can be established between two separated points is limited by a constant Lieb-Robinson velocity. Long-range interacting systems are capable of faster entanglement generation, but the degree of the speedup possible is an open question. In this Letter, we present a protocol capable of transferring a quantum state across a distance L in d dimensions using long-range interactions with a strength bounded by 1 /rα. If α

QM/MM hybrid calculation of biological macromolecules using a new interface program connecting QM and MM engines

NASA Astrophysics Data System (ADS)

Hagiwara, Yohsuke; Ohta, Takehiro; Tateno, Masaru

2009-02-01

An interface program connecting a quantum mechanics (QM) calculation engine, GAMESS, and a molecular mechanics (MM) calculation engine, AMBER, has been developed for QM/MM hybrid calculations. A protein-DNA complex is used as a test system to investigate the following two types of QM/MM schemes. In a 'subtractive' scheme, electrostatic interactions between QM/MM regions are truncated in QM calculations; in an 'additive' scheme, long-range electrostatic interactions within a cut-off distance from QM regions are introduced into one-electron integration terms of a QM Hamiltonian. In these calculations, 338 atoms are assigned as QM atoms using Hartree-Fock (HF)/density functional theory (DFT) hybrid all-electron calculations. By comparing the results of the additive and subtractive schemes, it is found that electronic structures are perturbed significantly by the introduction of MM partial charges surrounding QM regions, suggesting that biological processes occurring in functional sites are modulated by the surrounding structures. This also indicates that the effects of long-range electrostatic interactions involved in the QM Hamiltonian are crucial for accurate descriptions of electronic structures of biological macromolecules.

Structure and Dynamics of Interacting Nanoparticles in Semidilute Polymer Solutions

DOE PAGES

Pollng-Skutvik, Ryan; Mongcopa, Katrina Irene S.; Faraone, Antonio; ...

2016-08-17

We investigate the structure and dynamics of silica nanoparticles and polymer chains in semidilute solutions of high molecular weight polystyrene in 2-butanone to determine the effect of long-range interparticle interactions on the coupling between particle and polymer dynamics. Particles at concentrations of 1–10 wt % are well dispersed in the semidilute polymer solutions and exhibit long-range electrostatic repulsions between particles. Because the particles are comparably sized to the radius of gyration of the polymer, the particle dynamics is predicted to couple to that of the polymer. We verify that the polymer structure and dynamics are not significantly affected by themore » particles, indicating that the particle–polymer coupling does not change with increasing particle loading. We find that the coupling between the dynamics of comparably sized particles and polymer results in subdiffusive particle dynamics, as expected. Over the interparticle distance, however, the particle dynamics is hindered and not fully described by the relaxation of the surrounding polymer chains. Instead, the particle dynamics is inversely related to the structure factor, suggesting that physical particle–polymer coupling on short length scales and interparticle interactions on long length scales both present energetic barriers to particle motion that lead to subdiffusive dynamics and de Gennes narrowing, respectively.« less

The effect of normal load on polytetrafluoroethylene tribology.

PubMed

Barry, Peter R; Chiu, Patrick Y; Perry, Scott S; Sawyer, W Gregory; Phillpot, Simon R; Sinnott, Susan B

2009-04-08

The tribological behavior of oriented poly(tetrafluoroethylene) (PTFE) sliding surfaces is examined as a function of sliding direction and applied normal load in classical molecular dynamics (MD) simulations. The forces are calculated with the second-generation reactive empirical bond-order potential for short-range interactions, and with a Lennard-Jones potential for long-range interactions. The range of applied normal loads considered is 5-30 nN. The displacement of interfacial atoms from their initial positions during sliding is found to vary by a factor of seven, depending on the relative orientation of the sliding chains. However, within each sliding configuration the magnitude of the interfacial atomic displacements exhibits little dependence on load over the range considered. The predicted friction coefficients are also found to vary with chain orientation and are in excellent quantitative agreement with experimental measurements.

The effect of normal load on polytetrafluoroethylene tribology

NASA Astrophysics Data System (ADS)

Barry, Peter R.; Chiu, Patrick Y.; Perry, Scott S.; Sawyer, W. Gregory; Phillpot, Simon R.; Sinnott, Susan B.

2009-04-01

The tribological behavior of oriented poly(tetrafluoroethylene) (PTFE) sliding surfaces is examined as a function of sliding direction and applied normal load in classical molecular dynamics (MD) simulations. The forces are calculated with the second-generation reactive empirical bond-order potential for short-range interactions, and with a Lennard-Jones potential for long-range interactions. The range of applied normal loads considered is 5-30 nN. The displacement of interfacial atoms from their initial positions during sliding is found to vary by a factor of seven, depending on the relative orientation of the sliding chains. However, within each sliding configuration the magnitude of the interfacial atomic displacements exhibits little dependence on load over the range considered. The predicted friction coefficients are also found to vary with chain orientation and are in excellent quantitative agreement with experimental measurements.

Long-range correlations improve understanding of the influence of network structure on contact dynamics.

PubMed

Peyrard, N; Dieckmann, U; Franc, A

2008-05-01

Models of infectious diseases are characterized by a phase transition between extinction and persistence. A challenge in contemporary epidemiology is to understand how the geometry of a host's interaction network influences disease dynamics close to the critical point of such a transition. Here we address this challenge with the help of moment closures. Traditional moment closures, however, do not provide satisfactory predictions close to such critical points. We therefore introduce a new method for incorporating longer-range correlations into existing closures. Our method is technically simple, remains computationally tractable and significantly improves the approximation's performance. Our extended closures thus provide an innovative tool for quantifying the influence of interaction networks on spatially or socially structured disease dynamics. In particular, we examine the effects of a network's clustering coefficient, as well as of new geometrical measures, such as a network's square clustering coefficients. We compare the relative performance of different closures from the literature, with or without our long-range extension. In this way, we demonstrate that the normalized version of the Bethe approximation-extended to incorporate long-range correlations according to our method-is an especially good candidate for studying influences of network structure. Our numerical results highlight the importance of the clustering coefficient and the square clustering coefficient for predicting disease dynamics at low and intermediate values of transmission rate, and demonstrate the significance of path redundancy for disease persistence.

A new smoothing function to introduce long-range electrostatic effects in QM/MM calculations

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

Fang, Dong; Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706; Duke, Robert E.

2015-07-28

A new method to account for long range electrostatic contributions is proposed and implemented for quantum mechanics/molecular mechanics long range electrostatic correction (QM/MM-LREC) calculations. This method involves the use of the minimum image convention under periodic boundary conditions and a new smoothing function for energies and forces at the cutoff boundary for the Coulomb interactions. Compared to conventional QM/MM calculations without long-range electrostatic corrections, the new method effectively includes effects on the MM environment in the primary image from its replicas in the neighborhood. QM/MM-LREC offers three useful features including the avoidance of calculations in reciprocal space (k-space), with themore » concomitant avoidance of having to reproduce (analytically or approximately) the QM charge density in k-space, and the straightforward availability of analytical Hessians. The new method is tested and compared with results from smooth particle mesh Ewald (PME) for three systems including a box of neat water, a double proton transfer reaction, and the geometry optimization of the critical point structures for the rate limiting step of the DNA dealkylase AlkB. As with other smoothing or shifting functions, relatively large cutoffs are necessary to achieve comparable accuracy with PME. For the double-proton transfer reaction, the use of a 22 Å cutoff shows a close reaction energy profile and geometries of stationary structures with QM/MM-LREC compared to conventional QM/MM with no truncation. Geometry optimization of stationary structures for the hydrogen abstraction step by AlkB shows some differences between QM/MM-LREC and the conventional QM/MM. These differences underscore the necessity of the inclusion of the long-range electrostatic contribution.« less

Local cellular neighborhood controls proliferation in cell competition

PubMed Central

Bove, Anna; Gradeci, Daniel; Fujita, Yasuyuki; Banerjee, Shiladitya; Charras, Guillaume; Lowe, Alan R.

2017-01-01

Cell competition is a quality-control mechanism through which tissues eliminate unfit cells. Cell competition can result from short-range biochemical inductions or long-range mechanical cues. However, little is known about how cell-scale interactions give rise to population shifts in tissues, due to the lack of experimental and computational tools to efficiently characterize interactions at the single-cell level. Here, we address these challenges by combining long-term automated microscopy with deep-learning image analysis to decipher how single-cell behavior determines tissue makeup during competition. Using our high-throughput analysis pipeline, we show that competitive interactions between MDCK wild-type cells and cells depleted of the polarity protein scribble are governed by differential sensitivity to local density and the cell type of each cell’s neighbors. We find that local density has a dramatic effect on the rate of division and apoptosis under competitive conditions. Strikingly, our analysis reveals that proliferation of the winner cells is up-regulated in neighborhoods mostly populated by loser cells. These data suggest that tissue-scale population shifts are strongly affected by cellular-scale tissue organization. We present a quantitative mathematical model that demonstrates the effect of neighbor cell–type dependence of apoptosis and division in determining the fitness of competing cell lines. PMID:28931601

Many-Body Interactions in Ice

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

Pham, C. Huy; Reddy, Sandeep K.; Chen, Karl

Many-body effects in ice are investigated through a systematic analysis of the lattice energies of several proton ordered and disordered phases, which are calculated with different flexible water models, ranging from pairwise additive (q-TIP4P/F) to polarizable (TTM3-F and AMOE-BA BA) and explicit many-body (MB-pol) potential energy functions. Comparisons with available experimental and diffusion Monte Carlo data emphasize the importance of an accurate description of the individual terms of the many-body expansion of the interaction energy between water molecules for the correct prediction of the energy ordering of the ice phases. Further analysis of the MB-pol results, in terms of fundamentalmore » energy contributions, demonstrates that the differences in lattice energies between different ice phases are sensitively dependent on the subtle balance between short-range two-body and three-body interactions, many-body induction, and dispersion energy. Here, by correctly reproducing many-body effects at both short range and long range, it is found that MB-pol accurately predicts the energetics of different ice phases, which provides further support for the accuracy of MB-pol in representing the properties of water from the gas to the condensed phase.« less

Many-Body Interactions in Ice

DOE PAGES

Pham, C. Huy; Reddy, Sandeep K.; Chen, Karl; ...

2017-02-28

Many-body effects in ice are investigated through a systematic analysis of the lattice energies of several proton ordered and disordered phases, which are calculated with different flexible water models, ranging from pairwise additive (q-TIP4P/F) to polarizable (TTM3-F and AMOE-BA BA) and explicit many-body (MB-pol) potential energy functions. Comparisons with available experimental and diffusion Monte Carlo data emphasize the importance of an accurate description of the individual terms of the many-body expansion of the interaction energy between water molecules for the correct prediction of the energy ordering of the ice phases. Further analysis of the MB-pol results, in terms of fundamentalmore » energy contributions, demonstrates that the differences in lattice energies between different ice phases are sensitively dependent on the subtle balance between short-range two-body and three-body interactions, many-body induction, and dispersion energy. Here, by correctly reproducing many-body effects at both short range and long range, it is found that MB-pol accurately predicts the energetics of different ice phases, which provides further support for the accuracy of MB-pol in representing the properties of water from the gas to the condensed phase.« less

Thermal transport in the Fermi-Pasta-Ulam model with long-range interactions

NASA Astrophysics Data System (ADS)

Bagchi, Debarshee

2017-03-01

We study the thermal transport properties of the one-dimensional Fermi-Pasta-Ulam model (β type) with long-range interactions. The strength of the long-range interaction decreases with the (shortest) distance between the lattice sites as distance-δ, where δ ≥0 . Two Langevin heat baths at unequal temperatures are connected to the ends of the one-dimensional lattice via short-range harmonic interactions that drive the system away from thermal equilibrium. In the nonequilibrium steady state the heat current, thermal conductivity, and temperature profiles are computed by solving the equations of motion numerically. It is found that the conductivity κ has an interesting nonmonotonic dependence with δ with a maximum at δ =2.0 for this model. Moreover, at δ =2.0 ,κ diverges almost linearly with system size N and the temperature profile has a negligible slope, as one expects in ballistic transport for an integrable system. We demonstrate that the nonmonotonic behavior of the conductivity and the nearly ballistic thermal transport at δ =2.0 obtained under nonequilibrium conditions can be explained consistently by studying the variation of largest Lyapunov exponent λmax with δ , and excess energy diffusion in the equilibrium microcanonical system.

Hemigrapsus sanguineus in Long Island salt marshes: experimental evaluation of the interactions between an invasive crab and resident ecosystem engineers

PubMed Central

Fournier, Alexa M.; Furman, Bradley T.; Carroll, John M.

2014-01-01

The invasive Asian shore crab, Hemigrapsus sanguineus, has recently been observed occupying salt marshes, a novel environment for this crab species. As it invades this new habitat, it is likely to interact with a number of important salt marsh species. To understand the potential effects of H. sanguineus on this ecosystem, interactions between this invasive crab and important salt marsh ecosystem engineers were examined. Laboratory experiments demonstrated competition for burrows between H. sanguineus and the native fiddler crab, Uca pugilator. Results indicate that H. sanguineus is able to displace an established fiddler crab from its burrow. Feeding experiments revealed that the presence of H. sanguineus has a significantly negative impact on the number as well as the biomass of ribbed mussels (Geukensia demissa) consumed by the green crab, Carcinus maenas, although this only occurred at high predator densities. In addition, when both crabs foraged together, there was a significant shift in the size of mussels consumed. These interactions suggests that H. sanguineus may have long-term impacts and wide-ranging negative effects on the saltmarsh ecosystem. PMID:25071995

Hemigrapsus sanguineus in Long Island salt marshes: experimental evaluation of the interactions between an invasive crab and resident ecosystem engineers.

PubMed

Peterson, Bradley J; Fournier, Alexa M; Furman, Bradley T; Carroll, John M

2014-01-01

The invasive Asian shore crab, Hemigrapsus sanguineus, has recently been observed occupying salt marshes, a novel environment for this crab species. As it invades this new habitat, it is likely to interact with a number of important salt marsh species. To understand the potential effects of H. sanguineus on this ecosystem, interactions between this invasive crab and important salt marsh ecosystem engineers were examined. Laboratory experiments demonstrated competition for burrows between H. sanguineus and the native fiddler crab, Uca pugilator. Results indicate that H. sanguineus is able to displace an established fiddler crab from its burrow. Feeding experiments revealed that the presence of H. sanguineus has a significantly negative impact on the number as well as the biomass of ribbed mussels (Geukensia demissa) consumed by the green crab, Carcinus maenas, although this only occurred at high predator densities. In addition, when both crabs foraged together, there was a significant shift in the size of mussels consumed. These interactions suggests that H. sanguineus may have long-term impacts and wide-ranging negative effects on the saltmarsh ecosystem.

Structural stability and mechanical properties of technetium mononitride (TcN)

NASA Astrophysics Data System (ADS)

Soni, Shubhangi; Choudhary, K. K.; Kaurav, Netram

2018-05-01

Among the nitrides, 3d and 4d transition metal nitrides have been investigated both experimentally and theoretically due to their predominant performances and enormous applications. In the present paper, we have attempted to predict the structural stability and mechanical properties of technetium mononitride (TcN) using an effective interionic interaction potential, which includes the long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach. Our theoretical approach reveals the structural phase transition of the TcN B3 to B1 structure, wherein, the Gibbs' free energies of both the structures were minimized. The variations of elastic constants with pressure follow a systematic trend identical to that observed in other compounds of ZnS type structure family.

Pressure induced structural phase transition from NaCl-type (B1) to CsCl-type (B2) structure in sodium chloride

NASA Astrophysics Data System (ADS)

Jain, Aayushi; Dixit, R. C.

2018-05-01

Pressure induced structural phase transition of NaCl-type (B1) to CsCl-type (B2) structure in Sodium Chloride NaCl are presented. An effective interionic interaction potential (EIOP) with long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach with modified ionic charge is reported here. The reckon value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are compatible as compared with reported data. The variations of elastic constants and their combinations with pressure follow ordered behavior. The present approach has also succeeded in predicting the Born and relative stability criteria.

Gravitational Lagrangians, Mach's Principle, and the Equivalence Principle in an Expanding Universe

NASA Astrophysics Data System (ADS)

Essén, Hanno

2014-08-01

Gravitational Lagrangians as derived by Fock for the Einstein-Infeld-Hoffmann approach, and by Kennedy assuming only a fourth rank tensor interaction, contain long range interactions. Here we investigate how these affect the local dynamics when integrated over an expanding universe out to the Hubble radius. Taking the cosmic expansion velocity into account in a heuristic manner it is found that these long range interactions imply Mach's principle, provided the universe has the critical density, and that mass is renormalized. Suitable higher order additions to the Lagrangians make the formalism consistent with the equivalence principle.

Genome organization and long-range regulation of gene expression by enhancers

PubMed Central

Smallwood, Andrea; Ren, Bing

2014-01-01

It is now well accepted that cell-type specific gene regulation is under the purview of enhancers. Great strides have been made recently to characterize and identify enhancers both genetically and epigenetically for multiple cell types and species, but efforts have just begun to link enhancers to their target promoters. Mapping these interactions and understanding how the 3D landscape of the genome constrains such interactions is fundamental to our understanding of mammalian gene regulation. Here, we review recent progress in mapping long-range regulatory interactions in mammalian genomes, focusing on transcriptional enhancers and chromatin organization principles. PMID:23465541

Universality and critical behavior of the dynamical Mott transition in a system with long-range interactions

DOE PAGES

Rademaker, Louk; Vinokur, Valerii M.; Galda, Alexey

2017-03-16

Here, we study numerically the voltage-induced breakdown of a Mott insulating phase in a system of charged classical particles with long-range interactions. At half-filling on a square lattice this system exhibits Mott localization in the form of a checkerboard pattern. We find universal scaling behavior of the current at the dynamic Mott insulator-metal transition and calculate scaling exponents corresponding to the transition. Our results are in agreement, up to a difference in universality class, with recent experimental evidence of a dynamic Mott transition in a system of interacting superconducting vortices.

Universality and critical behavior of the dynamical Mott transition in a system with long-range interactions.

PubMed

Rademaker, Louk; Vinokur, Valerii M; Galda, Alexey

2017-03-16

We study numerically the voltage-induced breakdown of a Mott insulating phase in a system of charged classical particles with long-range interactions. At half-filling on a square lattice this system exhibits Mott localization in the form of a checkerboard pattern. We find universal scaling behavior of the current at the dynamic Mott insulator-metal transition and calculate scaling exponents corresponding to the transition. Our results are in agreement, up to a difference in universality class, with recent experimental evidence of a dynamic Mott transition in a system of interacting superconducting vortices.

Characterization of highly concentrated antibody solution - A toolbox for the description of protein long-term solution stability

PubMed Central

Schermeyer, Marie-Therese; Wöll, Anna K.; Eppink, Michel; Hubbuch, Jürgen

2017-01-01

ABSTRACT High protein titers are gaining importance in biopharmaceutical industry. A major challenge in the development of highly concentrated mAb solutions is their long-term stability and often incalculable viscosity. The complexity of the molecule itself, as well as the various molecular interactions, make it difficult to describe their solution behavior. To study the formulation stability, long- and short-range interactions and the formation of complex network structures have to be taken into account. For a better understanding of highly concentrated solutions, we combined established and novel analytical tools to characterize the effect of solution properties on the stability of highly concentrated mAb formulations. In this study, monoclonal antibody solutions in a concentration range of 50–200 mg/ml at pH 5–9 with and without glycine, PEG4000, and Na2SO4 were analyzed. To determine the monomer content, analytical size-exclusion chromatography runs were performed. ζ-potential measurements were conducted to analyze the electrophoretic properties in different solutions. The melting and aggregation temperatures were determined with the help of fluorescence and static light scattering measurements. Additionally, rheological measurements were conducted to study the solution viscosity and viscoelastic behavior of the mAb solutions. The so-determined analytical parameters were scored and merged in an analytical toolbox. The resulting scoring was then successfully correlated with long-term storage (40 d of incubation) experiments. Our results indicate that the sensitivity of complex rheological measurements, in combination with the applied techniques, allows reliable statements to be made with respect to the effect of solution properties, such as protein concentration, ionic strength, and pH shift, on the strength of protein-protein interaction and solution colloidal stability. PMID:28617076

Wettability of partially suspended graphene

DOE PAGES

Ondarçuhu, Thierry; Thomas, Vincent; Nuñez, Marc; ...

2016-04-13

Dependence on the wettability of graphene on the nature of the underlying substrate remains only partially understood. We systematically investigate the role of liquid-substrate interactions on the wettability of graphene by varying the area fraction of suspended graphene from 0 to 95% by means of nanotextured substrates. We find that completely suspended graphene exhibits the highest water contact angle (85° ± 5°) compared to partially suspended or supported graphene, regardless of the hydrophobicity (hydrophilicity) of the substrate. Moreover, 80% of the long-range water-substrate interactions are screened by the graphene monolayer, the wettability of which is primarily determined by short-range graphene-liquidmore » interactions. By its well-defined chemical and geometrical properties, supported graphene therefore provides a model system to elucidate the relative contribution of short and long range interactions to the macroscopic contact angle.« less

Patterns formation in ferrofluids and solid dissolutions using stochastic models with dissipative dynamics

NASA Astrophysics Data System (ADS)

Morales, Marco A.; Fernández-Cervantes, Irving; Agustín-Serrano, Ricardo; Anzo, Andrés; Sampedro, Mercedes P.

2016-08-01

A functional with interactions short-range and long-range low coarse-grained approximation is proposed. This functional satisfies models with dissipative dynamics A, B and the stochastic Swift-Hohenberg equation. Furthermore, terms associated with multiplicative noise source are added in these models. These models are solved numerically using the method known as fast Fourier transform. Results of the spatio-temporal dynamic show similarity with respect to patterns behaviour in ferrofluids phases subject to external fields (magnetic, electric and temperature), as well as with the nucleation and growth phenomena present in some solid dissolutions. As a result of the multiplicative noise effect over the dynamic, some microstructures formed by changing solid phase and composed by binary alloys of Pb-Sn, Fe-C and Cu-Ni, as well as a NiAl-Cr(Mo) eutectic composite material. The model A for active-particles with a non-potential term in form of quadratic gradient explain the formation of nanostructured particles of silver phosphate. With these models is shown that the underlying mechanisms in the patterns formation in all these systems depends of: (a) dissipative dynamics; (b) the short-range and long-range interactions and (c) the appropiate combination of quadratic and multiplicative noise terms.

Mixing by Unstirring: Hyperuniform Dispersion of Interacting Particles upon Chaotic Advection

NASA Astrophysics Data System (ADS)

Weijs, Joost H.; Bartolo, Denis

2017-07-01

We show how to achieve both fast and hyperuniform dispersions of particles in viscous fluids. To do so, we first extend the concept of critical random organization to chaotic drives. We show how palindromic sequences of chaotic advection cause microscopic particles to effectively interact at long range, thereby inhibiting critical self-organization. Based on this understanding we go around this limitation and design sequences of stirring and unstirring which simultaneously optimize the speed of particle spreading and the homogeneity of the resulting dispersions.

Long-range interactions of hydrogen atoms in excited states. III. n S -1 S interactions for n ≥3

NASA Astrophysics Data System (ADS)

Adhikari, C. M.; Debierre, V.; Jentschura, U. D.

2017-09-01

The long-range interaction of excited neutral atoms has a number of interesting and surprising properties such as the prevalence of long-range oscillatory tails and the emergence of numerically large van der Waals C6 coefficients. Furthermore, the energetically quasidegenerate n P states require special attention and lead to mathematical subtleties. Here we analyze the interaction of excited hydrogen atoms in n S states (3 ≤n ≤12 ) with ground-state hydrogen atoms and find that the C6 coefficients roughly grow with the fourth power of the principal quantum number and can reach values in excess of 240 000 (in atomic units) for states with n =12 . The nonretarded van der Waals result is relevant to the distance range R ≪a0/α , where a0 is the Bohr radius and α is the fine-structure constant. The Casimir-Polder range encompasses the interatomic distance range a0/α ≪R ≪ℏ c /L , where L is the Lamb shift energy. In this range, the contribution of quasidegenerate excited n P states remains nonretarded and competes with the 1 /R2 and 1 /R4 tails of the pole terms, which are generated by lower-lying m P states with 2 ≤m ≤n -1 , due to virtual resonant emission. The dominant pole terms are also analyzed in the Lamb shift range R ≫ℏ c /L . The familiar 1 /R7 asymptotics from the usual Casimir-Polder theory is found to be completely irrelevant for the analysis of excited-state interactions. The calculations are carried out to high precision using computer algebra in order to handle a large number of terms in intermediate steps of the calculation for highly excited states.

An algorithmic interactive planning framework in support of sustainable technologies

NASA Astrophysics Data System (ADS)

Prica, Marija D.

This thesis addresses the difficult problem of generation expansion planning that employs the most effective technologies in today's changing electric energy industry. The electrical energy industry, in both the industrialized world and in developing countries, is experiencing transformation in a number of different ways. This transformation is driven by major technological breakthroughs (such as the influx of unconventional smaller-scale resources), by industry restructuring, changing environmental objectives, and the ultimate threat of resource scarcity. This thesis proposes a possible planning framework in support of sustainable technologies where sustainability is viewed as a mix of multiple attributes ranging from reliability and environmental impact to short- and long-term efficiency. The idea of centralized peak-load pricing, which accounts for the tradeoffs between cumulative operational effects and the cost of new investments, is the key concept in support of long-term planning in the changing industry. To start with, an interactive planning framework for generation expansion is posed as a distributed decision-making model. In order to reconcile the distributed sub-objectives of different decision makers with system-wide sustainability objectives, a new concept of distributed interactive peak load pricing is proposed. To be able to make the right decisions, the decision makers must have sufficient information about the estimated long-term electricity prices. The sub-objectives of power plant owners and load-serving entities are profit maximization. Optimized long-term expansion plans based on predicted electricity prices are communicated to the system-wide planning authority as long-run bids. The long-term expansion bids are cleared by the coordinating planner so that the system-wide long-term performance criteria are satisfied. The interactions between generation owners and the coordinating planning authority are repeated annually. We view the proposed interactive planning framework as a necessary paradigm for planning in the changing industry where choice must be reconciled with societal public objectives.

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

Mishra, Tapan; Das, B. P.; Pai, Ramesh V.

We present a scenario where a supersolid is induced in one of the components of a mixture of two species bosonic atoms where there are no long-range interactions. We study a system of normal and hard-core boson mixture with only the former possessing long-range interactions. We consider three cases: the first where the total density is commensurate and the other two where it is incommensurate to the lattice. By suitable choices of the densities of normal and hard-core bosons and the interaction strengths between them, we predict that the charge density wave and the supersolid orders can be induced inmore » the hard-core species as a result of the competing interatomic interactions.« less

Probing the role of long-range interactions in the dynamics of a long-range Kitaev chain

NASA Astrophysics Data System (ADS)

Dutta, Anirban; Dutta, Amit

2017-09-01

We study the role of long-range interactions (more precisely, the long-range superconducting gap term) on the nonequilibrium dynamics considering a long-range p -wave superconducting chain in which the superconducting term decays with distance between two sites in a power-law fashion characterized by an exponent α . We show that the Kibble-Zurek scaling exponent, dictating the power-law decay of the defect density in the final state reached following a slow (in comparison to the time scale associated with the minimum gap in the spectrum of the Hamiltonian) quenching of the chemical potential μ across a quantum critical point, depends nontrivially on the exponent α as long as α <2 ; on the other hand, for α >2 , we find that the exponent saturates to the corresponding well-known value of 1 /2 expected for the short-range model. Furthermore, studying the dynamical quantum phase transitions manifested in the nonanalyticities in the rate function of the return possibility I (t ) in subsequent temporal evolution following a sudden change in μ , we show the existence of a new region; in this region, we find three instants of cusp singularities in I (t ) associated with a single sector of Fisher zeros. Notably, the width of this region shrinks as α increases and vanishes in the limit α →2 , indicating that this special region is an artifact of the long-range nature of the Hamiltonian.

Long-range effect of a Zeeman field on the electric current through the helical metal-superconductor interface in an Andreev interferometer

NASA Astrophysics Data System (ADS)

Mal'shukov, A. G.

2018-02-01

It is shown that the spin-orbit and Zeeman interactions result in phase shifts of Andreev-reflected holes propagating at the surface of a topological insulator, or in Rashba spin-orbit-coupled two-dimensional normal metals, which are in contact with an s -wave superconductor. Due to interference of holes reflected through different paths of the Andreev interferometer the electric current through external contacts varies depending on the strength and direction of the Zeeman field. It also depends on mutual orientations of Zeeman fields in different shoulders of the interferometer. Such a nonlocal effect is a result of the long-range coherency caused by the superconducting proximity effect. This current has been calculated within the semiclassical theory for Green's functions in the diffusive regime, by assuming a strong disorder due to elastic scattering of electrons.

Quantum mechanical force fields for condensed phase molecular simulations

NASA Astrophysics Data System (ADS)

Giese, Timothy J.; York, Darrin M.

2017-09-01

Molecular simulations are powerful tools for providing atomic-level details into complex chemical and physical processes that occur in the condensed phase. For strongly interacting systems where quantum many-body effects are known to play an important role, density-functional methods are often used to provide the model with the potential energy used to drive dynamics. These methods, however, suffer from two major drawbacks. First, they are often too computationally intensive to practically apply to large systems over long time scales, limiting their scope of application. Second, there remain challenges for these models to obtain the necessary level of accuracy for weak non-bonded interactions to obtain quantitative accuracy for a wide range of condensed phase properties. Quantum mechanical force fields (QMFFs) provide a potential solution to both of these limitations. In this review, we address recent advances in the development of QMFFs for condensed phase simulations. In particular, we examine the development of QMFF models using both approximate and ab initio density-functional models, the treatment of short-ranged non-bonded and long-ranged electrostatic interactions, and stability issues in molecular dynamics calculations. Example calculations are provided for crystalline systems, liquid water, and ionic liquids. We conclude with a perspective for emerging challenges and future research directions.

Theoretical aspects of antimatter and gravity

NASA Astrophysics Data System (ADS)

Blas, Diego

2018-03-01

In this short contribution, I review the physical case of studying the gravitational properties of antimatter from a theoretical perspective. I first discuss which elements are desirable for any theory where the long-range interactions between matter and antimatter differ from those of matter with itself. Afterwards I describe the standard way to hide the effects of new forces in matter-matter interactions which still allows one to generate ponderable matter-antimatter interactions. Finally, I comment on some recent ideas and propose some possible future directions. This article is part of the Theo Murphy meeting issue `Antiproton physics in the ELENA era'.

Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions.

PubMed

Blood-Forsythe, Martin A; Markovich, Thomas; DiStasio, Robert A; Car, Roberto; Aspuru-Guzik, Alán

2016-03-01

An accurate treatment of the long-range electron correlation energy, including van der Waals (vdW) or dispersion interactions, is essential for describing the structure, dynamics, and function of a wide variety of systems. Among the most accurate models for including dispersion into density functional theory (DFT) is the range-separated many-body dispersion (MBD) method [A. Ambrosetti et al. , J. Chem. Phys. , 2014, 140 , 18A508], in which the correlation energy is modeled at short-range by a semi-local density functional and at long-range by a model system of coupled quantum harmonic oscillators. In this work, we develop analytical gradients of the MBD energy with respect to nuclear coordinates, including all implicit coordinate dependencies arising from the partitioning of the charge density into Hirshfeld effective volumes. To demonstrate the efficiency and accuracy of these MBD gradients for geometry optimizations of systems with intermolecular and intramolecular interactions, we optimized conformers of the benzene dimer and isolated small peptides with aromatic side-chains. We find excellent agreement with the wavefunction theory reference geometries of these systems (at a fraction of the computational cost) and find that MBD consistently outperforms the popular TS and D3(BJ) dispersion corrections. To demonstrate the performance of the MBD model on a larger system with supramolecular interactions, we optimized the C 60 @C 60 H 28 buckyball catcher host-guest complex. In our analysis, we also find that neglecting the implicit nuclear coordinate dependence arising from the charge density partitioning, as has been done in prior numerical treatments, leads to an unacceptable error in the MBD forces, with relative errors of ∼20% (on average) that can extend well beyond 100%.

Four-state rock-paper-scissors games in constrained Newman-Watts networks.

PubMed

Zhang, Guo-Yong; Chen, Yong; Qi, Wei-Kai; Qing, Shao-Meng

2009-06-01

We study the cyclic dominance of three species in two-dimensional constrained Newman-Watts networks with a four-state variant of the rock-paper-scissors game. By limiting the maximal connection distance Rmax in Newman-Watts networks with the long-range connection probability p , we depict more realistically the stochastic interactions among species within ecosystems. When we fix mobility and vary the value of p or Rmax, the Monte Carlo simulations show that the spiral waves grow in size, and the system becomes unstable and biodiversity is lost with increasing p or Rmax. These results are similar to recent results of Reichenbach et al. [Nature (London) 448, 1046 (2007)], in which they increase the mobility only without including long-range interactions. We compared extinctions with or without long-range connections and computed spatial correlation functions and correlation length. We conclude that long-range connections could improve the mobility of species, drastically changing their crossover to extinction and making the system more unstable.

Field-induced cluster spin glass and inverse symmetry breaking enhanced by frustration

NASA Astrophysics Data System (ADS)

Schmidt, M.; Zimmer, F. M.; Magalhaes, S. G.

2018-03-01

We consider a cluster disordered model to study the interplay between short- and long-range interactions in geometrically frustrated spin systems under an external magnetic field (h). In our approach, the intercluster long-range disorder (J) is analytically treated to get an effective cluster model that is computed exactly. The clusters follow a checkerboard lattice with first-neighbor (J1) and second-neighbor (J2) interactions. We find a reentrant transition from the cluster spin-glass (CSG) state to a paramagnetic (PM) phase as the temperature decreases for a certain range of h. This inverse symmetry breaking (ISB) appears as a consequence of both quenched disorder with frustration and h, that introduce a CSG state with higher entropy than the polarized PM phase. The competitive scenario introduced by antiferromagnetic (AF) short-range interactions increases the CSG state entropy, leading to continuous ISB transitions and enhancing the ISB regions, mainly in the geometrically frustrated case (J1 =J2). Remarkably, when strong AF intracluster couplings are present, field-induced CSG phases can be found. These CSG regions are strongly related to the magnetization plateaus observed in this cluster disordered system. In fact, it is found that each field-induced magnetization jump brings a CSG region. We notice that geometrical frustration, as well as cluster size, play an important role in the magnetization plateaus and, therefore, are also relevant in the field-induced glassy states. Our findings suggest that competing interactions support ISB and field-induced CSG phases in disordered cluster systems under an external magnetic field.

Expectations on Hierarchical Scales of Discourse: Multifractality Predicts Both Short- and Long-Range Effects of Violating Gender Expectations in Text Reading

ERIC Educational Resources Information Center

Booth, Chase R.; Brown, Hannah L.; Eason, Elizabeth G.; Wallot, Sebastian; Kelty-Stephen, Damian G.

2018-01-01

Reader expectations form across hierarchical scales of discourse (e.g., from coarse to fine: genre, narrative, syntax). Cross-scale interactivity produces word reading times (RTs) with multifractal structure. After introducing multifractals, we test two hypotheses regarding their relevance to reader expectations: (1) multifractal evidence of…

Lepton flavorful fifth force and depth-dependent neutrino matter interactions

NASA Astrophysics Data System (ADS)

Wise, Mark B.; Zhang, Yue

2018-06-01

We consider a fifth force to be an interaction that couples to matter with a strength that grows with the number of atoms. In addition to competing with the strength of gravity a fifth force can give rise to violations of the equivalence principle. Current long range constraints on the strength and range of fifth forces are very impressive. Amongst possible fifth forces are those that couple to lepton flavorful charges L e - L μ or L e - L τ . They have the property that their range and strength are also constrained by neutrino interactions with matter. In this brief note we review the existing constraints on the allowed parameter space in gauged U{(1)}_{L_e-{L}_{μ },{L}_{τ }} . We find two regions where neutrino oscillation experiments are at the frontier of probing such a new force. In particular, there is an allowed range of parameter space where neutrino matter interactions relevant for long baseline oscillation experiments depend on the depth of the neutrino beam below the surface of the earth.

Substrate strain induced interaction of adatoms on W (110)

NASA Astrophysics Data System (ADS)

Kappus, W.

1980-09-01

The interaction of adatoms due to elastic strains created in an elastically isotropic substrate is investigated. For cases where the adatoms occupy sites with low symmetry, an angular dependent interaction results which falls off as s-3 at large distances. An exact expression is given for the long range interaction in terms of an anisotropy parameter of the force dipole tensor. The short range interaction is calculated by introducing a smooth cutoff. Interactions of adatoms on near neighbour sites on W (110) are given.

Effect of interactions for one-dimensional asymmetric exclusion processes under periodic and bath-adapted coupling environment

NASA Astrophysics Data System (ADS)

Midha, Tripti; Kolomeisky, Anatoly B.; Gupta, Arvind Kumar

2018-04-01

Stimulated by the effect of the nearest neighbor interactions in vehicular traffic and motor proteins, we study a 1D driven lattice gas model, in which the nearest neighbor particle interactions are taken in accordance with the thermodynamic concepts. The non-equilibrium steady-state properties of the system are analyzed under both open and periodic boundary conditions using a combination of cluster mean-field analysis and Monte Carlo simulations. Interestingly, the fundamental diagram of current versus density shows a complex behavior with a unimodal dependence for attractions and weak repulsions that turns into the bimodal behavior for stronger repulsive interactions. Specific details of system-reservoir coupling for the open system have a strong effect on the stationary phases. We produce the steady-state phase diagrams for the bulk-adapted coupling to the reservoir using the minimum and maximum current principles. The strength and nature of interaction energy has a striking influence on the number of stationary phases. We observe that interactions lead to correlations having a strong impact on the system dynamical properties. The correlation between any two sites decays exponentially as the distance between the sites increases. Moreover, they are found to be short-range for repulsions and long-range for attractions. Our results also suggest that repulsions and attractions asymmetrically modify the dynamics of interacting particles in exclusion processes.

Effects of atmospheric variations on acoustic system performance

NASA Technical Reports Server (NTRS)

Nation, Robert; Lang, Stephen; Olsen, Robert; Chintawongvanich, Prasan

1993-01-01

Acoustic propagation over medium to long ranges in the atmosphere is subject to many complex, interacting effects. Of particular interest at this point is modeling low frequency (less than 500 Hz) propagation for the purpose of predicting ranges and bearing accuracies at which acoustic sources can be detected. A simple means of estimating how much of the received signal power propagated directly from the source to the receiver and how much was received by turbulent scattering was developed. The correlations between the propagation mechanism and detection thresholds, beamformer bearing estimation accuracies, and beamformer processing gain of passive acoustic signal detection systems were explored.

Direct interaction of microtubule- and actin-based transport motors

NASA Technical Reports Server (NTRS)

Huang, J. D.; Brady, S. T.; Richards, B. W.; Stenolen, D.; Resau, J. H.; Copeland, N. G.; Jenkins, N. A.

1999-01-01

The microtubule network is thought to be used for long-range transport of cellular components in animal cells whereas the actin network is proposed to be used for short-range transport, although the mechanism(s) by which this transport is coordinated is poorly understood. For example, in sea urchins long-range Ca2+-regulated transport of exocytotic vesicles requires a microtubule-based motor, whereas an actin-based motor is used for short-range transport. In neurons, microtubule-based kinesin motor proteins are used for long-range vesicular transport but microtubules do not extend into the neuronal termini, where actin filaments form the cytoskeletal framework, and kinesins are rapidly degraded upon their arrival in neuronal termini, indicating that vesicles may have to be transferred from microtubules to actin tracks to reach their final destination. Here we show that an actin-based vesicle-transport motor, MyoVA, can interact directly with a microtubule-based transport motor, KhcU. As would be expected if these complexes were functional, they also contain kinesin light chains and the localization of MyoVA and KhcU overlaps in the cell. These results indicate that cellular transport is, in part, coordinated through the direct interaction of different motor molecules.

Characterization and intramolecular bonding patterns of busulfan: Experimental and quantum chemical approach

NASA Astrophysics Data System (ADS)

Karthick, T.; Tandon, Poonam; Singh, Swapnil; Agarwal, Parag; Srivastava, Anubha

2017-02-01

The investigations of structural conformers, molecular interactions and vibrational characterization of pharmaceutical drug are helpful to understand their behaviour. In the present work, the 2D potential energy surface (PES) scan has been performed on the dihedral angles C6sbnd O4sbnd S1sbnd C5 and C25sbnd S22sbnd O19sbnd C16 to find the stable conformers of busulfan. In order to show the effects of long range interactions, the structures on the global minima of PES scan have been further optimized by B3LYP/6-311 ++G(d,p) method with and without empirical dispersion functional in Gaussian 09W package. The presence of n → σ* and σ → σ* interactions which lead to stability of the molecule have been predicted by natural bond orbital analysis. The strong and weak hydrogen bonds between the functional groups of busulfan were analyzed using quantum topological atoms in molecules analysis. In order to study the long-range forces, such as van der Waals interactions, steric effect in busulfan, the reduced density gradient as well as isosurface defining these interactions has been plotted using Multiwfn software. The spectroscopic characterization on the solid phase of busulfan has been studied by experimental FT-IR and FT-Raman spectra. From the 13C and 1H NMR spectra, the chemical shifts of individual C and H atoms of busulfan have been predicted. The maximum absorption wavelengths corresponding to the electronic transitions between the highest occupied molecular orbital and the lowest unoccupied molecular orbital of busulfan have been found by UV-vis spectrum.

Long-range interaction between heterogeneously charged membranes.

PubMed

Jho, Y S; Brewster, R; Safran, S A; Pincus, P A

2011-04-19

Despite their neutrality, surfaces or membranes with equal amounts of positive and negative charge can exhibit long-range electrostatic interactions if the surface charge is heterogeneous; this can happen when the surface charges form finite-size domain structures. These domains can be formed in lipid membranes where the balance of the different ranges of strong but short-ranged hydrophobic interactions and longer-ranged electrostatic repulsion result in a finite, stable domain size. If the domain size is large enough, oppositely charged domains in two opposing surfaces or membranes can be strongly correlated by the electrostatic interactions; these correlations give rise to an attractive interaction of the two membranes or surfaces over separations on the order of the domain size. We use numerical simulations to demonstrate the existence of strong attractions at separations of tens of nanometers. Large line tensions result in larger domains but also increase the charge density within the domain. This promotes correlations and, as a result, increases the intermembrane attraction. On the other hand, increasing the salt concentration increases both the domain size and degree of domain anticorrelation, but the interactions are ultimately reduced due to increased screening. The result is a decrease in the net attraction as salt concentration is increased. © 2011 American Chemical Society

Effect of film multi-scale structure on the water vapor permeability in hydroxypropyl starch (HPS)/Na-MMT nanocomposites.

PubMed

Liu, Siyuan; Cai, Panfu; Li, Xiaoxi; Chen, Ling; Li, Lin; Li, Bing

2016-12-10

To improve the water vapor resistance of starch-based films, Na-MMT (Na-montmorillonite) as nanofillers were fabricated into hydroxypropyl starch and the multi-scale structural changes (including intermolecular interaction, short-range conformation, long-range ordered structure and the aggregated structure of the film) were revealed. The elongation of the water vapor molecule pathway by tortuous path is generally recognized as the main reason for the improvement of water resistance. However this study observed the lowest water vapor permeability (WVP) was at the 3% Na-MMT/hydroxypropyl starch (HPS) ratio instead of 5% even nanofillers were partially exfoliated at both ratio. Except for the "tortuous path" caused by nanofillers, this observation proposed that the short-range conformation of HPS chains, long-range ordered structure and the aggregated structure likely influenced the water barrier property. The relationship between WVP and multi-scale structure of the film was investigated. The results suggested that a good balance of short-range conformationin the amorphous region, long-range ordered structure and the aggregated structure of the film was required for the improvement of water vapor barrier property. Copyright © 2016 Elsevier Ltd. All rights reserved.

Global Organization of a Positive-strand RNA Virus Genome

PubMed Central

Wu, Baodong; Grigull, Jörg; Ore, Moriam O.; Morin, Sylvie; White, K. Andrew

2013-01-01

The genomes of plus-strand RNA viruses contain many regulatory sequences and structures that direct different viral processes. The traditional view of these RNA elements are as local structures present in non-coding regions. However, this view is changing due to the discovery of regulatory elements in coding regions and functional long-range intra-genomic base pairing interactions. The ∼4.8 kb long RNA genome of the tombusvirus tomato bushy stunt virus (TBSV) contains these types of structural features, including six different functional long-distance interactions. We hypothesized that to achieve these multiple interactions this viral genome must utilize a large-scale organizational strategy and, accordingly, we sought to assess the global conformation of the entire TBSV genome. Atomic force micrographs of the genome indicated a mostly condensed structure composed of interconnected protrusions extending from a central hub. This configuration was consistent with the genomic secondary structure model generated using high-throughput selective 2′-hydroxyl acylation analysed by primer extension (i.e. SHAPE), which predicted different sized RNA domains originating from a central region. Known RNA elements were identified in both domain and inter-domain regions, and novel structural features were predicted and functionally confirmed. Interestingly, only two of the six long-range interactions known to form were present in the structural model. However, for those interactions that did not form, complementary partner sequences were positioned relatively close to each other in the structure, suggesting that the secondary structure level of viral genome structure could provide a basic scaffold for the formation of different long-range interactions. The higher-order structural model for the TBSV RNA genome provides a snapshot of the complex framework that allows multiple functional components to operate in concert within a confined context. PMID:23717202

Genome organization and long-range regulation of gene expression by enhancers.

PubMed

Smallwood, Andrea; Ren, Bing

2013-06-01

It is now well accepted that cell-type specific gene regulation is under the purview of enhancers. Great strides have been made recently to characterize and identify enhancers both genetically and epigenetically for multiple cell types and species, but efforts have just begun to link enhancers to their target promoters. Mapping these interactions and understanding how the 3D landscape of the genome constrains such interactions is fundamental to our understanding of mammalian gene regulation. Here, we review recent progress in mapping long-range regulatory interactions in mammalian genomes, focusing on transcriptional enhancers and chromatin organization principles. Copyright © 2013. Published by Elsevier Ltd.

Refined potentials for rare gas atom adsorption on rare gas and alkali-halide surfaces

NASA Technical Reports Server (NTRS)

Wilson, J. W.; Heinbockel, J. H.; Outlaw, R. A.

1985-01-01

The utilization of models of interatomic potential for physical interaction to estimate the long range attractive potential for rare gases and ions is discussed. The long range attractive force is calculated in terms of the atomic dispersion properties. A data base of atomic dispersion parameters for rare gas atoms, alkali ion, and halogen ions is applied to the study of the repulsive core; the procedure for evaluating the repulsive core of ion interactions is described. The interaction of rare gas atoms on ideal rare gas solid and alkali-halide surfaces is analyzed; zero coverage absorption potentials are derived.

Velocity distributions of granular gases with drag and with long-range interactions.

PubMed

Kohlstedt, K; Snezhko, A; Sapozhnikov, M V; Aranson, I S; Olafsen, J S; Ben-Naim, E

2005-08-05

We study velocity statistics of electrostatically driven granular gases. For two different experiments, (i) nonmagnetic particles in a viscous fluid and (ii) magnetic particles in air, the velocity distribution is non-Maxwellian, and its high-energy tail is exponential, P(upsilon) approximately exp(-/upsilon/). This behavior is consistent with the kinetic theory of driven dissipative particles. For particles immersed in a fluid, viscous damping is responsible for the exponential tail, while for magnetic particles, long-range interactions cause the exponential tail. We conclude that velocity statistics of dissipative gases are sensitive to the fluid environment and to the form of the particle interaction.

Cs 62 DJ Rydberg-atom macrodimers formed by long-range multipole interaction

NASA Astrophysics Data System (ADS)

Han, Xiaoxuan; Bai, Suying; Jiao, Yuechun; Hao, Liping; Xue, Yongmei; Zhao, Jianming; Jia, Suotang; Raithel, Georg

2018-03-01

Long-range macrodimers formed by D -state cesium Rydberg atoms are studied in experiments and calculations. Cesium [62DJ]2 Rydberg-atom macrodimers, bonded via long-range multipole interaction, are prepared by two-color photoassociation in a cesium atom trap. The first color (pulse A) resonantly excites seed Rydberg atoms, while the second (pulse B, detuned by the molecular binding energy) resonantly excites the Rydberg-atom macrodimers below the [62DJ]2 asymptotes. The molecules are measured by extraction of autoionization products and Rydberg-atom electric-field ionization, and ion detection. Molecular spectra are compared with calculations of adiabatic molecular potentials. From the dependence of the molecular signal on the detection delay time, the lifetime of the molecules is estimated to be 3 -6 μ s .

Roles of chromatin insulator proteins in higher-order chromatin organization and transcription regulation

PubMed Central

Vogelmann, Jutta; Valeri, Alessandro; Guillou, Emmanuelle; Cuvier, Olivier; Nollmann, Marcelo

2013-01-01

Eukaryotic chromosomes are condensed into several hierarchical levels of complexity: DNA is wrapped around core histones to form nucleosomes, nucleosomes form a higher-order structure called chromatin, and chromatin is subsequently compartmentalized in part by the combination of multiple specific or unspecific long-range contacts. The conformation of chromatin at these three levels greatly influences DNA metabolism and transcription. One class of chromatin regulatory proteins called insulator factors may organize chromatin both locally, by setting up barriers between heterochromatin and euchromatin, and globally by establishing platforms for long-range interactions. Here, we review recent data revealing a global role of insulator proteins in the regulation of transcription through the formation of clusters of long-range interactions that impact different levels of chromatin organization. PMID:21983085

Shape-dependent dispersion and alignment of nonaggregating plasmonic gold nanoparticles in lyotropic and thermotropic liquid crystals.

PubMed

Liu, Qingkun; Tang, Jianwei; Zhang, Yuan; Martinez, Angel; Wang, Shaowei; He, Sailing; White, Timothy J; Smalyukh, Ivan I

2014-05-01

We use both lyotropic liquid crystals composed of prolate micelles and thermotropic liquid crystals made of rod-like molecules to uniformly disperse and unidirectionally align relatively large gold nanorods and other complex-shaped nanoparticles at high concentrations. We show that some of these ensuing self-assembled orientationally ordered soft matter systems exhibit polarization-dependent plasmonic properties with strongly pronounced molar extinction exceeding that previously achieved in self-assembled composites. The long-range unidirectional alignment of gold nanorods is mediated mainly by anisotropic surface anchoring interactions at the surfaces of gold nanoparticles. Polarization-sensitive absorption, scattering, and extinction are used to characterize orientations of nanorods and other nanoparticles. The experimentally measured unique optical properties of these composites, which stem from the collective plasmonic effect of the gold nanorods with long-range order in a liquid crystal matrix, are reproduced in computer simulations. A simple phenomenological model based on anisotropic surface interaction explains the alignment of gold nanorods dispersed in liquid crystals and the physical underpinnings behind our observations.

Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer

PubMed Central

Kunze, Cindy; Bommer, Martin; Hagen, Wilfred R.; Uksa, Marie; Dobbek, Holger; Schubert, Torsten; Diekert, Gabriele

2017-01-01

The capacity of metal-containing porphyrinoids to mediate reductive dehalogenation is implemented in cobamide-containing reductive dehalogenases (RDases), which serve as terminal reductases in organohalide-respiring microbes. RDases allow for the exploitation of halogenated compounds as electron acceptors. Their reaction mechanism is under debate. Here we report on substrate–enzyme interactions in a tetrachloroethene RDase (PceA) that also converts aryl halides. The shape of PceA’s highly apolar active site directs binding of bromophenols at some distance from the cobalt and with the hydroxyl substituent towards the metal. A close cobalt–substrate interaction is not observed by electron paramagnetic resonance spectroscopy. Nonetheless, a halogen substituent para to the hydroxyl group is reductively eliminated and the path of the leaving halide is traced in the structure. Based on these findings, an enzymatic mechanism relying on a long-range electron transfer is concluded, which is without parallel in vitamin B12-dependent biochemistry and represents an effective mode of RDase catalysis. PMID:28671181

Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.

PubMed

Kunze, Cindy; Bommer, Martin; Hagen, Wilfred R; Uksa, Marie; Dobbek, Holger; Schubert, Torsten; Diekert, Gabriele

2017-07-03

The capacity of metal-containing porphyrinoids to mediate reductive dehalogenation is implemented in cobamide-containing reductive dehalogenases (RDases), which serve as terminal reductases in organohalide-respiring microbes. RDases allow for the exploitation of halogenated compounds as electron acceptors. Their reaction mechanism is under debate. Here we report on substrate-enzyme interactions in a tetrachloroethene RDase (PceA) that also converts aryl halides. The shape of PceA's highly apolar active site directs binding of bromophenols at some distance from the cobalt and with the hydroxyl substituent towards the metal. A close cobalt-substrate interaction is not observed by electron paramagnetic resonance spectroscopy. Nonetheless, a halogen substituent para to the hydroxyl group is reductively eliminated and the path of the leaving halide is traced in the structure. Based on these findings, an enzymatic mechanism relying on a long-range electron transfer is concluded, which is without parallel in vitamin B 12 -dependent biochemistry and represents an effective mode of RDase catalysis.

Pressure induced enhancement of the magnetic ordering temperature in rhenium(IV) monomers

PubMed Central

Woodall, Christopher H.; Craig, Gavin A.; Prescimone, Alessandro; Misek, Martin; Cano, Joan; Faus, Juan; Probert, Michael R.; Parsons, Simon; Moggach, Stephen; Martínez-Lillo, José; Murrie, Mark; Kamenev, Konstantin V.; Brechin, Euan K.

2016-01-01

Materials that demonstrate long-range magnetic order are synonymous with information storage and the electronics industry, with the phenomenon commonly associated with metals, metal alloys or metal oxides and sulfides. A lesser known family of magnetically ordered complexes are the monometallic compounds of highly anisotropic d-block transition metals; the ‘transformation' from isolated zero-dimensional molecule to ordered, spin-canted, three-dimensional lattice being the result of through-space interactions arising from the combination of large magnetic anisotropy and spin-delocalization from metal to ligand which induces important intermolecular contacts. Here we report the effect of pressure on two such mononuclear rhenium(IV) compounds that exhibit long-range magnetic order under ambient conditions via a spin canting mechanism, with Tc controlled by the strength of the intermolecular interactions. As these are determined by intermolecular distance, ‘squeezing' the molecules closer together generates remarkable enhancements in ordering temperatures, with a linear dependence of Tc with pressure. PMID:28000676

Role of Interactions and Correlations on Collective Dynamics of Molecular Motors Along Parallel Filaments

NASA Astrophysics Data System (ADS)

Midha, Tripti; Gupta, Arvind Kumar

2017-11-01

Cytoskeletal motors known as motor proteins are molecules that drive cellular transport along several parallel cytoskeletal filaments and support many biological processes. Experimental evidences suggest that they interact with the nearest molecules of their filament while performing any mechanical work. These interactions modify the microscopic level properties of motor proteins. In this work, a new version of two-channel totally asymmetric simple exclusion process, that incorporates the intra-channel interactions in a thermodynamically consistent way, is proposed. As the existing approaches for multi-channel systems deviate from analyzing the combined effect of inter and intra-channel interactions, a new approach known as modified vertical cluster mean field is developed. The approach along with Monte Carlo simulations successfully encounters some correlations and computes the complex dynamic properties of the system. Role of symmetry of interactions and inter-channel coupling is observed on the phase diagrams, maximal particle current and its corresponding optimal interaction strength. Surprisingly, for all values of coupling rate and most of the interaction splittings, the optimal interaction strength corresponding to maximal current belongs to the case of weak repulsive interactions. Moreover, for weak interaction splittings and with an increase in the coupling rate, the optimal interaction strength tends towards the known experimental results. The effect of coupling as well as interaction energy is also measured for correlations. They are found to be short-range and weaker for repulsive and weak attractive interactions while they are long-range and stronger for large attractions.

Computational Identification of Diverse Mechanisms Underlying Transcription Factor-DNA Occupancy

PubMed Central

Cheng, Qiong; Kazemian, Majid; Pham, Hannah; Blatti, Charles; Celniker, Susan E.; Wolfe, Scot A.; Brodsky, Michael H.; Sinha, Saurabh

2013-01-01

ChIP-based genome-wide assays of transcription factor (TF) occupancy have emerged as a powerful, high-throughput method to understand transcriptional regulation, especially on a global scale. This has led to great interest in the underlying biochemical mechanisms that direct TF-DNA binding, with the ultimate goal of computationally predicting a TF's occupancy profile in any cellular condition. In this study, we examined the influence of various potential determinants of TF-DNA binding on a much larger scale than previously undertaken. We used a thermodynamics-based model of TF-DNA binding, called “STAP,” to analyze 45 TF-ChIP data sets from Drosophila embryonic development. We built a cross-validation framework that compares a baseline model, based on the ChIP'ed (“primary”) TF's motif, to more complex models where binding by secondary TFs is hypothesized to influence the primary TF's occupancy. Candidates interacting TFs were chosen based on RNA-SEQ expression data from the time point of the ChIP experiment. We found widespread evidence of both cooperative and antagonistic effects by secondary TFs, and explicitly quantified these effects. We were able to identify multiple classes of interactions, including (1) long-range interactions between primary and secondary motifs (separated by ≤150 bp), suggestive of indirect effects such as chromatin remodeling, (2) short-range interactions with specific inter-site spacing biases, suggestive of direct physical interactions, and (3) overlapping binding sites suggesting competitive binding. Furthermore, by factoring out the previously reported strong correlation between TF occupancy and DNA accessibility, we were able to categorize the effects into those that are likely to be mediated by the secondary TF's effect on local accessibility and those that utilize accessibility-independent mechanisms. Finally, we conducted in vitro pull-down assays to test model-based predictions of short-range cooperative interactions, and found that seven of the eight TF pairs tested physically interact and that some of these interactions mediate cooperative binding to DNA. PMID:23935523

Aggregation of heteropolyanions in aqueous solutions exhibiting short-range attractions and long-range repulsions

DOE PAGES

Bera, Mrinal K.; Qiao, Baofu; Seifert, Soenke; ...

2015-12-15

Charged colloids and proteins in aqueous solutions interact via short-range attractions and long-range repulsions (SALR) and exhibit complex structural phases. These include homogeneously dispersed monomers, percolated monomers, clusters, and percolated clusters. We report the structural architectures of simple charged systems in the form of spherical, Keggin-type heteropolyanions (HPAs) by small-angle X-ray scattering (SAXS) and molecular dynamics (MD) simulations. Structure factors obtained from the SAXS measurements show that the HPAs interact via SALR. Concentration and temperature dependences of the structure factors for HPAs with –3e (e is the charge of an electron) charge are consistent with a mixture of nonassociated monomersmore » and associated randomly percolated monomers, whereas those for HPAs with –4e and –5e charges exhibit only nonassociated monomers in aqueous solutions. Our experiments show that the increase in magnitude of the charge of the HPAs increases their repulsive interactions and inhibits their aggregation in aqueous solutions. MD simulations were done to reveal the atomistic scale origins of SALR between HPAs. As a result, the short-range attractions result from water or proton-mediated hydrogen bonds between neighboring HPAs, whereas the long-range repulsions are due to the distributions of ions surrounding the HPAs.« less

BKT phase transition in a 2D system with long-range dipole-dipole interaction

NASA Astrophysics Data System (ADS)

Fedichev, P. O.; Men'shikov, L. I.

2012-01-01

We consider phase transitions in 2D XY-like systems with long-range dipole-dipole interactions and demonstrate that BKT-type phase transition always occurs separating the ordered (ferroelectric) and the disordered (paraelectric) phases. The low-temperature phase corresponds to a thermal state with bound vortex-antivortex pairs characterized by linear attraction at large distances. Using the Maier-Schwabl topological charge model, we show that bound vortex pairs polarize and screen the vortex-antivortex interaction, leaving only the logarithmic attraction at sufficiently large separations between the vortices. At higher temperatures the pairs dissociate and the phase transition similar to BKT occurs, though at a larger temperature than in a system without the dipole-dipole interaction.

Counterion effects in protein nanoparticle electrostatic binding: a theoretical study.

PubMed

Ghosh, Goutam

2015-04-01

Effects of counterions on the folding conformation of proteins, bound electrostatically on the surface of charge-ligand functionalized nanoparticles, have been investigated based on the protein folding energy calculation. The folding energy of a protein has been taken as a sum of the short range interaction energies, like, the van der Waals attraction and the hydrogen bond energies, and the long range coulomb interaction energy. On electrostatic binding, counterions associated with surface ligands of nanoparticles diffuse into bound proteins through the medium of dispersion. As a result, bound proteins partially unfold, as observed in circular dichroism experiments, which has been realized using the "charge-dipole" and the "charge-induced dipole" interactions of counterions with polar and non-polar residues, respectively. The effect of counterions solvation in the dispersing medium, e.g., water, which causes water molecules to polarize around the counterions, has also been considered. The folding energy of bound proteins has been seen to decrease proportionally with the increasing number of diffusion of counterions and their polarizability. Copyright © 2015 Elsevier B.V. All rights reserved.

Probing Low-Mass Vector Bosons with Parity Nonconservation and Nuclear Anapole Moment Measurements in Atoms and Molecules

NASA Astrophysics Data System (ADS)

Dzuba, V. A.; Flambaum, V. V.; Stadnik, Y. V.

2017-12-01

In the presence of P -violating interactions, the exchange of vector bosons between electrons and nucleons induces parity-nonconserving (PNC) effects in atoms and molecules, while the exchange of vector bosons between nucleons induces anapole moments of nuclei. We perform calculations of such vector-mediated PNC effects in Cs, Ba+ , Yb, Tl, Fr, and Ra+ using the same relativistic many-body approaches as in earlier calculations of standard-model PNC effects, but with the long-range operator of the weak interaction. We calculate nuclear anapole moments due to vector-boson exchange using a simple nuclear model. From measured and predicted (within the standard model) values for the PNC amplitudes in Cs, Yb, and Tl, as well as the nuclear anapole moment of 133Cs, we constrain the P -violating vector-pseudovector nucleon-electron and nucleon-proton interactions mediated by a generic vector boson of arbitrary mass. Our limits improve on existing bounds from other experiments by many orders of magnitude over a very large range of vector-boson masses.

Formula for the Transition Probability Induced by Long-range Potential Terms Varying as R-8 and R-10 for Atom-dimer Collisions

NASA Astrophysics Data System (ADS)

Matthews, N. F.; Robson, D.; Grant, M. A.

1990-12-01

An explicit formula is derived for the transition probability between two different states of the atom-dimer collisional system governed by second-order long-range interaction potential terms varying as R-8 and R-10.

New limit on possible long-range parity-odd interactions of the neutron from neutron-spin rotation in liquid 4He.

PubMed

Yan, H; Snow, W M

2013-02-22

Various theories beyond the standard model predict new particles with masses in the sub-eV range with very weak couplings to ordinary matter. A parity-odd interaction between polarized nucleons and unpolarized matter proportional to g(V)g(A)s · p is one such possibility, where s[over →] and p[over →] are the spin and the momentum of the polarized nucleon, and g(V) and g(A) are the vector and axial vector couplings of an interaction induced by the exchange of a new light vector boson. We report a new experimental upper bound on such possible long-range parity-odd interactions of the neutron with nucleons and electrons from a recent search for parity violation in neutron spin rotation in liquid ^{4}He. Our constraint on the product of vector and axial vector couplings of a possible new light vector boson is g(V) g(A)(n) ≤ 10(-32) for an interaction range of 1 m. This upper bound is more than 7 orders of magnitude more stringent than the existing laboratory constraints for interaction ranges below 1 m, corresponding to a broad range of vector boson masses above 10(-6) eV. More sensitive searches for a g(V) g(A)(n) coupling could be performed using neutron spin rotation measurements in heavy nuclei or through analysis of experiments conducted to search for nucleon-nucleon weak interactions and nuclear anapole moments.

Interactions of Aqueous Imidazolium-Based Ionic Liquid Mixtures with Solid-Supported Phospholipid Vesicles

PubMed Central

Losada-Pérez, Patricia; Khorshid, Mehran; Renner, Frank Uwe

2016-01-01

Despite the environmentally friendly reputation of ionic liquids (ILs), their safety has been recently questioned given their potential as cytotoxic agents. The fundamental mechanisms underlying the interactions between ILs and cells are less studied and by far not completely understood. Biomimetic films are here important biophysical model systems to elucidate fundamental aspects and mechanisms relevant for a large range of biological interaction ranging from signaling to drug reception or toxicity. Here we use dissipative quartz crystal microbalance QCM-D to examine the effect of aqueous imidazolium-based ionic liquid mixtures on solid-supported biomimetic membranes. Specifically, we assess in real time the effect of the cation chain length and the anion nature on a supported vesicle layer of the model phospholipid DMPC. Results indicate that interactions are mainly driven by the hydrophobic components of the IL, which significantly distort the layer and promote vesicle rupture. Our analyses evidence the gradual decrease of the main phase transition temperature upon increasing IL concentration, reflecting increased disorder by weakening of lipid chain interactions. The degree of rupture is significant for ILs with long hydrophobic cation chains and large hydrophobic anions whose behavior is reminiscent of that of antimicrobial peptides. PMID:27684947

AML1/ETO trans-activates c-KIT expression through the long range interaction between promoter and intronic enhancer.

PubMed

Tian, Ying; Wang, Genjie; Hu, Qingzhu; Xiao, Xichun; Chen, Shuxia

2018-04-01

The AML1/ETO onco-fusion protein is crucial for the genesis of t(8;21) acute myeloid leukemia (AML) and is well documented as a transcriptional repressor through dominant-negative effect. However, little is known about the transactivation mechanism of AML1/ETO. Through large cohort of patient's expression level data analysis and a series of experimental validation, we report here that AML1/ETO transactivates c-KIT expression through directly binding to and mediating the long-range interaction between the promoter and intronic enhancer regions of c-KIT. Gene expression analyses verify that c-KIT expression is significantly high in t(8;21) AML. Further ChIP-seq analysis and motif scanning identify two regulatory regions located in the promoter and intronic enhancer region of c-KIT, respectively. Both regions are enriched by co-factors of AML1/ETO, such as AML1, CEBPe, c-Jun, and c-Fos. Further luciferase reporter assays show that AML1/ETO trans-activates c-KIT promoter activity through directly recognizing the AML1 motif and the co-existence of co-factors. The induction of c-KIT promoter activity is reinforced with the existence of intronic enhancer region. Furthermore, ChIP-3C-qPCR assays verify that AML1/ETO mediates the formation of DNA-looping between the c-KIT promoter and intronic enhancer region through the long-range interaction. Collectively, our data uncover a novel transcriptional activity mechanism of AML1/ETO and enrich our knowledge of the onco-fusion protein mediated transcription regulation. © 2017 Wiley Periodicals, Inc.

Boson-mediated quantum spin simulators in transverse fields: X Y model and spin-boson entanglement

NASA Astrophysics Data System (ADS)

Wall, Michael L.; Safavi-Naini, Arghavan; Rey, Ana Maria

2017-01-01

The coupling of spins to long-wavelength bosonic modes is a prominent means to engineer long-range spin-spin interactions, and has been realized in a variety of platforms, such as atoms in optical cavities and trapped ions. To date, much of the experimental focus has been on the realization of long-range Ising models, but generalizations to other spin models are highly desirable. In this work, we explore a previously unappreciated connection between the realization of an X Y model by off-resonant driving of a single sideband of boson excitation (i.e., a single-beam Mølmer-Sørensen scheme) and a boson-mediated Ising simulator in the presence of a transverse field. In particular, we show that these two schemes have the same effective Hamiltonian in suitably defined rotating frames, and analyze the emergent effective X Y spin model through a truncated Magnus series and numerical simulations. In addition to X Y spin-spin interactions that can be nonperturbatively renormalized from the naive Ising spin-spin coupling constants, we find an effective transverse field that is dependent on the thermal energy of the bosons, as well as other spin-boson couplings that cause spin-boson entanglement not to vanish at any time. In the case of a boson-mediated Ising simulator with transverse field, we discuss the crossover from transverse field Ising-like to X Y -like spin behavior as a function of field strength.

Simulation study of charged nanoparticles confined in a rectangular tube with discrete wall charges.

PubMed

Yuet, Pak K

2006-03-28

The development of novel nanomaterials has been a subject of intense interest in recent years. An interesting structure among these materials is the so-called "pea pods" (i.e., nanoparticles confined in nanotubes). To facilitate the development and commercialization of these materials, it is important that we have an in-depth understanding of their behavior. The study of confined charged particles is particularly challenging because of the long-ranged nature of electrostatic interaction, and both interparticle and particle-confinement interactions are likely to play a role in determining the system behavior. The primary objective of this study is to develop a better understanding of the behavior of charged nanoparticles in a charged tubular confinement using Monte Carlo simulation, with particular focus on the effect of electrostatic interactions on the structure of the particles. Simulation results have shown that (i) the structuring of confined particles is associated with the asymmetry of the long-ranged interaction and (ii) factors such as confinement geometry and particle charge and size asymmetry can be manipulated to produce different particle structures. The present study represents the first step in an attempt to gain further insight into the behavior of confined nanosystems, with the ultimate objective of exploiting these characteristics, particularly the interactions between the confined particles and their external environment, in developing novel nanomaterials.

Fidelity study of superconductivity in extended Hubbard models

NASA Astrophysics Data System (ADS)

Plonka, N.; Jia, C. J.; Wang, Y.; Moritz, B.; Devereaux, T. P.

2015-07-01

The Hubbard model with local on-site repulsion is generally thought to possess a superconducting ground state for appropriate parameters, but the effects of more realistic long-range Coulomb interactions have not been studied extensively. We study the influence of these interactions on superconductivity by including nearest- and next-nearest-neighbor extended Hubbard interactions in addition to the usual on-site terms. Utilizing numerical exact diagonalization, we analyze the signatures of superconductivity in the ground states through the fidelity metric of quantum information theory. We find that nearest and next-nearest neighbor interactions have thresholds above which they destabilize superconductivity regardless of whether they are attractive or repulsive, seemingly due to competing charge fluctuations.

Polar ocean ecosystems in a changing world.

PubMed

Smetacek, Victor; Nicol, Stephen

2005-09-15

Polar organisms have adapted their seasonal cycles to the dynamic interface between ice and water. This interface ranges from the micrometre-sized brine channels within sea ice to the planetary-scale advance and retreat of sea ice. Polar marine ecosystems are particularly sensitive to climate change because small temperature differences can have large effects on the extent and thickness of sea ice. Little is known about the interactions between large, long-lived organisms and their planktonic food supply. Disentangling the effects of human exploitation of upper trophic levels from basin-wide, decade-scale climate cycles to identify long-term, global trends is a daunting challenge facing polar bio-oceanography.

Analyzing the Fierz rearrangement freedom for local chiral two-nucleon potentials

NASA Astrophysics Data System (ADS)

Huth, L.; Tews, I.; Lynn, J. E.; Schwenk, A.

2017-11-01

Chiral effective field theory is a framework to derive systematic nuclear interactions. It is based on the symmetries of quantum chromodynamics and includes long-range pion physics explicitly, while shorter-range physics is expanded in a general operator basis. The number of low-energy couplings at a particular order in the expansion can be reduced by exploiting the fact that nucleons are fermions and therefore obey the Pauli exclusion principle. The antisymmetry permits the selection of a subset of the allowed contact operators at a given order. When local regulators are used for these short-range interactions, however, this "Fierz rearrangement freedom" is violated. In this paper, we investigate the impact of this violation at leading order (LO) in the chiral expansion. We construct LO and next-to-leading order (NLO) potentials for all possible LO-operator pairs and study their reproduction of phase shifts, the 4He ground-state energy, and the neutron-matter energy at different densities. We demonstrate that the Fierz rearrangement freedom is partially restored at NLO where subleading contact interactions enter. We also discuss implications for local chiral three-nucleon interactions.

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

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

Peng, Haowei; Yang, Zeng-Hui; Perdew, John P.

A “best-of-both-worlds” van der Waals (vdW) density functional is constructed, seamlessly supplementing the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation for short- and intermediate-range interactions with the long-range vdW interaction from r VV 10 , the revised Vydrov–van Voorhis nonlocal correlation functional. The resultant SCAN + r VV 10 is the only vdW density functional to date that yields excellent interlayer binding energies and spacings, as well as intralayer lattice constants in 28 layered materials. Its versatility for various kinds of bonding is further demonstrated by its good performance for 22 interactions between molecules; the cohesive energies andmore » lattice constants of 50 solids; the adsorption energy and distance of a benzene molecule on coinage-metal surfaces; the binding energy curves for graphene on Cu(111), Ni(111), and Co(0001) surfaces; and the rare-gas solids. We argue that a good semilocal approximation should (as SCAN does) capture the intermediate-range vdW through its exchange term. We have found an effective range of the vdW interaction between 8 and 16 Å for systems considered here, suggesting that this interaction is negligibly small at the larger distances where it reaches its asymptotic power-law decay.« less

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

DOE PAGES

Peng, Haowei; Yang, Zeng-Hui; Perdew, John P.; ...

2016-10-12

A “best-of-both-worlds” van der Waals (vdW) density functional is constructed, seamlessly supplementing the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation for short- and intermediate-range interactions with the long-range vdW interaction from r VV 10 , the revised Vydrov–van Voorhis nonlocal correlation functional. The resultant SCAN + r VV 10 is the only vdW density functional to date that yields excellent interlayer binding energies and spacings, as well as intralayer lattice constants in 28 layered materials. Its versatility for various kinds of bonding is further demonstrated by its good performance for 22 interactions between molecules; the cohesive energies andmore » lattice constants of 50 solids; the adsorption energy and distance of a benzene molecule on coinage-metal surfaces; the binding energy curves for graphene on Cu(111), Ni(111), and Co(0001) surfaces; and the rare-gas solids. We argue that a good semilocal approximation should (as SCAN does) capture the intermediate-range vdW through its exchange term. We have found an effective range of the vdW interaction between 8 and 16 Å for systems considered here, suggesting that this interaction is negligibly small at the larger distances where it reaches its asymptotic power-law decay.« less

Thermo-optical interactions in a dye-microcavity photon Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Alaeian, Hadiseh; Schedensack, Mira; Bartels, Clara; Peterseim, Daniel; Weitz, Martin

2017-11-01

Superfluidity and Bose-Einstein condensation are usually considered as two closely related phenomena. Indeed, in most macroscopic quantum systems, like liquid helium, ultracold atomic Bose gases, and exciton-polaritons, condensation and superfluidity occur in parallel. In photon Bose-Einstein condensates realized in the dye microcavity system, thermalization does not occur by direct interaction of the condensate particles as in the above described systems, i.e. photon-photon interactions, but by absorption and re-emission processes on the dye molecules, which act as a heat reservoir. Currently, there is no experimental evidence for superfluidity in the dye microcavity system, though effective photon interactions have been observed from thermo-optic effects in the dye medium. In this work, we theoretically investigate the implications of effective thermo-optic photon interactions, a temporally delayed and spatially non-local effect, on the photon condensate, and derive the resulting Bogoliubov excitation spectrum. The calculations suggest a linear photon dispersion at low momenta, fulfilling the Landau’s criterion of superfluidity. We envision that the temporally delayed and long-range nature of the thermo-optic photon interaction offer perspectives for novel quantum fluid phenomena.

N-scaling of timescales in long-range N-body quantum systems

NASA Astrophysics Data System (ADS)

Kastner, Michael

2017-01-01

Long-range interacting many-body systems exhibit a number of peculiar and intriguing properties. One of those is the scaling of relaxation times with the number N of particles in a system. In this paper I give a survey of results on long-range quantum spin models that illustrate this scaling behaviour, and provide indications for its common occurrence by making use of Lieb-Robinson bounds. I argue that these findings may help in understanding the extraordinarily short equilibration timescales predicted by typicality techniques.

Massive Photons: An Infrared Regularization Scheme for Lattice QCD+QED.

PubMed

Endres, Michael G; Shindler, Andrea; Tiburzi, Brian C; Walker-Loud, André

2016-08-12

Standard methods for including electromagnetic interactions in lattice quantum chromodynamics calculations result in power-law finite-volume corrections to physical quantities. Removing these by extrapolation requires costly computations at multiple volumes. We introduce a photon mass to alternatively regulate the infrared, and rely on effective field theory to remove its unphysical effects. Electromagnetic modifications to the hadron spectrum are reliably estimated with a precision and cost comparable to conventional approaches that utilize multiple larger volumes. A significant overall cost advantage emerges when accounting for ensemble generation. The proposed method may benefit lattice calculations involving multiple charged hadrons, as well as quantum many-body computations with long-range Coulomb interactions.

Meson properties in magnetized quark matter

NASA Astrophysics Data System (ADS)

Wang, Ziyue; Zhuang, Pengfei

2018-02-01

We study neutral and charged meson properties in the magnetic field. Taking the bosonization method in a two-flavor Nambu-Jona-Lasinio model, we derive effective meson Lagrangian density with minimal coupling to the magnetic field, by employing derivative expansion for both the meson fields and Schwinger phases. We extract from the effective Lagrangian density the meson curvature, pole and screening masses. As the only Goldstone mode, the neutral pion controls the thermodynamics of the system and propagates the long range quark interaction. The magnetic field breaks down the space symmetry, and the quark interaction region changes from a sphere in vacuum to a ellipsoid in magnetic field.

Hydrodynamic interactions in dense active suspensions: From polar order to dynamical clusters

NASA Astrophysics Data System (ADS)

Yoshinaga, Natsuhiko; Liverpool, Tanniemola B.

2017-08-01

We study the role of hydrodynamic interactions in the collective behavior of collections of microscopic active particles suspended in a fluid. We introduce a calculational framework that allows us to separate the different contributions to their collective dynamics from hydrodynamic interactions on different length scales. Hence we are able to systematically show that lubrication forces when the particles are very close to each other play as important a role as long-range hydrodynamic interactions in determining their many-body behavior. We find that motility-induced phase separation is suppressed by near-field interactions, leading to open gel-like clusters rather than dense clusters. Interestingly, we find a globally polar ordered phase appears for neutral swimmers with no force dipole that is enhanced by near-field lubrication forces in which the collision process rather than long-range interaction dominates the alignment mechanism.

Interaction Mechanisms of Cavitation Bubbles Induced by Spatially and Temporally Separated fs-Laser Pulses

PubMed Central

Tinne, Nadine; Kaune, Brigitte; Krüger, Alexander; Ripken, Tammo

2014-01-01

The emerging use of femtosecond lasers with high repetition rates in the MHz regime together with limited scan speed implies possible mutual optical and dynamical interaction effects of the individual cutting spots. In order to get more insight into the dynamics a time-resolved photographic analysis of the interaction of cavitation bubbles is presented. Particularly, we investigated the influence of fs-laser pulses and their resulting bubble dynamics with various spatial as well as temporal separations. Different time courses of characteristic interaction effects between the cavitation bubbles were observed depending on pulse energy and spatio-temporal pulse separation. These ranged from merely no interaction to the phenomena of strong water jet formation. Afterwards, the mechanisms are discussed regarding their impact on the medical application of effective tissue cutting lateral to the laser beam direction with best possible axial precision: the mechanical forces of photodisruption as well as the occurring water jet should have low axial extend and a preferably lateral priority. Furthermore, the overall efficiency of energy conversion into controlled mechanical impact should be maximized compared to the transmitted pulse energy and unwanted long range mechanical side effects, e.g. shock waves, axial jet components. In conclusion, these experimental results are of great importance for the prospective optimization of the ophthalmic surgical process with high-repetition rate fs-lasers. PMID:25502697

Size effects under homogeneous deformation of single crystals: A discrete dislocation analysis

NASA Astrophysics Data System (ADS)

Guruprasad, P. J.; Benzerga, A. A.

Mechanism-based discrete dislocation plasticity is used to investigate the effect of size on micron scale crystal plasticity under conditions of macroscopically homogeneous deformation. Long-range interactions among dislocations are naturally incorporated through elasticity. Constitutive rules are used which account for key short-range dislocation interactions. These include junction formation and dynamic source and obstacle creation. Two-dimensional calculations are carried out which can handle high dislocation densities and large strains up to 0.1. The focus is laid on the effect of dimensional constraints on plastic flow and hardening processes. Specimen dimensions ranging from hundreds of nanometers to tens of microns are considered. Our findings show a strong size-dependence of flow strength and work-hardening rate at the micron scale. Taylor-like hardening is shown to be insufficient as a rationale for the flow stress scaling with specimen dimensions. The predicted size effect is associated with the emergence, at sufficient resolution, of a signed dislocation density. Heuristic correlations between macroscopic flow stress and macroscopic measures of dislocation density are sought. Most accurate among those is a correlation based on two state variables: the total dislocation density and an effective, scale-dependent measure of signed density.

Doping effects on UPd 2Al 3

NASA Astrophysics Data System (ADS)

Geibel, C.; Schank, C.; Jährling, F.; Buschinger, B.; Grauel, A.; Lühmann, T.; Gegenwart, P.; Helfrich, R.; Reinders, P. H. P.; Steglich, F.

1994-04-01

We present first results of a doping study on the U site on UPd 2Al 3. These results give further support for a tetravalent uranium configuration and an induced type of antiferromagnetic ordering. They confirm the importance of an unperturbed electronic configuration for both antiferromagnetic long-range ordering and heavy-fermion superconductivity. Implications for the interaction between both phenomena are discussed.

First-principles calculations of shear moduli for Monte Carlo-simulated Coulomb solids

NASA Technical Reports Server (NTRS)

Ogata, Shuji; Ichimaru, Setsuo

1990-01-01

The paper presents a first-principles study of the shear modulus tensor for perfect and imperfect Coulomb solids. Allowance is made for the effects of thermal fluctuations for temperatures up to the melting conditions. The present theory treats the cases of the long-range Coulomb interaction, where volume fluctuations should be avoided in the Ewald sums.

Emergent interparticle interactions in thermal amorphous solids

NASA Astrophysics Data System (ADS)

Gendelman, Oleg; Lerner, Edan; Pollack, Yoav G.; Procaccia, Itamar; Rainone, Corrado; Riechers, Birte

2016-11-01

Amorphous media at finite temperatures, be them liquids, colloids, or glasses, are made of interacting particles that move chaotically due to thermal energy, continuously colliding and scattering off each other. When the average configuration in these systems relaxes only at long times, one can introduce effective interactions that keep the mean positions in mechanical equilibrium. We introduce a framework to determine the effective force laws that define an effective Hessian that can be employed to discuss stability properties and the density of states of the amorphous system. We exemplify the approach with a thermal glass of hard spheres; these experience zero forces when not in contact and infinite forces when they touch. Close to jamming we recapture the effective interactions that at temperature T depend on the gap h between spheres as T /h [C. Brito and M. Wyart, Europhys. Lett. 76, 149 (2006), 10.1209/epl/i2006-10238-x]. For hard spheres at lower densities or for systems whose binary bare interactions are longer ranged (at any density), the emergent force laws include ternary, quaternary, and generally higher-order many-body terms, leading to a temperature-dependent effective Hessian.

Probing long-range carrier-pair spin–spin interactions in a conjugated polymer by detuning of electrically detected spin beating

PubMed Central

van Schooten, Kipp J.; Baird, Douglas L.; Limes, Mark E.; Lupton, John M.; Boehme, Christoph

2015-01-01

Weakly coupled electron spin pairs that experience weak spin–orbit interaction can control electronic transitions in molecular and solid-state systems. Known to determine radical pair reactions, they have been invoked to explain phenomena ranging from avian magnetoreception to spin-dependent charge-carrier recombination and transport. Spin pairs exhibit persistent spin coherence, allowing minute magnetic fields to perturb spin precession and thus recombination rates and photoreaction yields, giving rise to a range of magneto-optoelectronic effects in devices. Little is known, however, about interparticle magnetic interactions within such pairs. Here we present pulsed electrically detected electron spin resonance experiments on poly(styrene-sulfonate)-doped poly(3,4-ethylenedioxythiophene) (PEDOT:PSS) devices, which show how interparticle spin–spin interactions (magnetic-dipolar and spin-exchange) between charge-carrier spin pairs can be probed through the detuning of spin-Rabi oscillations. The deviation from uncoupled precession frequencies quantifies both the exchange (<30 neV) and dipolar (23.5±1.5 neV) interaction energies responsible for the pair's zero-field splitting, implying quantum mechanical entanglement of charge-carrier spins over distances of 2.1±0.1 nm. PMID:25868686

Probing long-range carrier-pair spin–spin interactions in a conjugated polymer by detuning of electrically detected spin beating

DOE PAGES

van Schooten, Kipp J.; Baird, Douglas L.; Limes, Mark E.; ...

2015-04-14

Here, weakly coupled electron spin pairs that experience weak spin–orbit interaction can control electronic transitions in molecular and solid-state systems. Known to determine radical pair reactions, they have been invoked to explain phenomena ranging from avian magnetoreception to spin-dependent charge-carrier recombination and transport. Spin pairs exhibit persistent spin coherence, allowing minute magnetic fields to perturb spin precession and thus recombination rates and photoreaction yields, giving rise to a range of magneto-optoelectronic effects in devices. Little is known, however, about interparticle magnetic interactions within such pairs. Here we present pulsed electrically detected electron spin resonance experiments on poly(styrene-sulfonate)-doped poly(3,4-ethylenedioxythiophene) (PEDOT:PSS) devices,more » which show how interparticle spin–spin interactions (magnetic-dipolar and spin-exchange) between charge-carrier spin pairs can be probed through the detuning of spin-Rabi oscillations. The deviation from uncoupled precession frequencies quantifies both the exchange (<30 neV) and dipolar (23.5±1.5 neV) interaction energies responsible for the pair’s zero-field splitting, implying quantum mechanical entanglement of charge-carrier spins over distances of 2.1±0.1 nm.« less

What is measured by hyper-Rayleigh scattering from a liquid?

NASA Astrophysics Data System (ADS)

Rodriquez, Micheal B.; Shelton, David P.

2018-04-01

Polarization and angle dependence of hyper-Rayleigh scattering (HRS) measured for liquid acetonitrile and dimethyl sulfoxide (DMSO) is analyzed in terms of contributions from randomly oriented molecules and additional contributions produced during intermolecular collisions and induced by the electric field of dissolved ions. All three contributions show the effect of long-range correlation, and the correlation functions are determined using the HRS observations combined with the results of molecular dynamics simulations. HRS from acetonitrile is polarized transverse to the scattering vector. This is due to long-range molecular orientation correlation produced by the dipole-dipole interaction, and correlation at distances r > 100 nm must be included to account for the HRS observations. Analysis of the HRS measurements for acetonitrile determines the length scale a = 0.185 nm for the long-range longitudinal and transverse orientation correlation functions BL=-2 BT=a3/r3. Transverse polarized collision-induced HRS is also observed for acetonitrile, indicating long-range correlation of intermolecular modes. Strong longitudinal HRS is induced by the radial electric field of dissolved ions in acetonitrile. For DMSO, the angle between the molecular dipole and the vector part of the first hyperpolarizability tensor is about 100°. As a result, HRS from the randomly oriented molecules in DMSO is nearly unaffected by dipole correlation, and ion-induced HRS is weak. The strong longitudinal polarized HRS observed for DMSO is due to the collision-induced contribution, indicating long-range correlation of intermolecular modes. The HRS observations require correlation that has r-3 long-range asymptotic form, for molecular orientation and for intermolecular vibration and libration, for both acetonitrile and DMSO.

Coexistence of Velocity Renormalization and Ferrimagnetic Fluctuation in the Organic Dirac Electron System α-(BEDT-TTF)2I3

NASA Astrophysics Data System (ADS)

Matsuno, Genki; Kobayashi, Akito

2018-05-01

We evaluate the uniform spin susceptibility in an extended Hubbard model describing α-(BEDT-TTF)2I3. Employing the Fock-type self-energy with the long-range Coulomb interaction and the random phase approximation with the on-site Coulomb interaction, it is clarified that the characteristic energy scales at which ferrimagnetic fluctuation and velocity renormalization emerge are different. This is why these phenomena coexist while the ferrimagnetic fluctuation is disturbed by the velocity renormalization. In addition, it is found that screening effect to the self-energy is irrelevant in the presence of a strong on-site Coulomb interaction U.

Theoretical aspects of antimatter and gravity.

PubMed

Blas, Diego

2018-03-28

In this short contribution, I review the physical case of studying the gravitational properties of antimatter from a theoretical perspective. I first discuss which elements are desirable for any theory where the long-range interactions between matter and antimatter differ from those of matter with itself. Afterwards I describe the standard way to hide the effects of new forces in matter-matter interactions which still allows one to generate ponderable matter-antimatter interactions. Finally, I comment on some recent ideas and propose some possible future directions.This article is part of the Theo Murphy meeting issue 'Antiproton physics in the ELENA era'. © 2018 The Author(s).

The Saharan Aerosol Long-range Transport and Aerosol-Cloud Interaction Experiment (SALTRACE 2013) - An overview

NASA Astrophysics Data System (ADS)

Weinzierl, Bernadett; Ansmann, Albert; Reitebuch, Oliver; Freudenthaler, Volker; Müller, Thomas; Kandler, Konrad; Althausen, Dietrich; Chouza, Fernando; Dollner, Maximilian; Farrell, David; Groß, Silke; Heinold, Bernd; Kristensen, Thomas B.; Mayol-Bracero, Olga L.; Omar, Ali; Prospero, Joseph; Sauer, Daniel; Schäfler, Andreas; Toledano, Carlos; Tegen, Ina

2015-04-01

Saharan mineral dust is regularly transported over long distances impacting air quality, health, weather and climate thousands of kilometers downwind of the Sahara. During transport, the properties of mineral dust may be modified thereby changing the associated impact on the radiation budget. Although mineral dust is of key importance for the climate system many questions such as the change of the dust size distribution during long-range transport, the role of wet and dry removal mechanisms, and the complex interaction between mineral dust and clouds remain open. To investigate the aging and modification of Saharan mineral dust during long-range transport across the Atlantic Ocean, the Saharan Aerosol Long-range Transport and Aerosol-Cloud-Interaction Experiment (SALTRACE: http://www.pa.op.dlr.de/saltrace) was conducted in June/July 2013. SALTRACE was designed as a closure experiment combining ground-based lidar, in-situ and sun photometer instruments deployed on Cape Verde, Barbados and Puerto Rico, with airborne measurements of the DLR research aircraft Falcon, satellite observations and model simulations. During SALTRACE, mineral dust from five dust outbreaks was studied under different atmospheric conditions and a unique data set on the chemical, microphysical and optical properties of aged mineral dust was gathered. For the first time, Lagrangian sampling of a dust plume in the Cape Verde area on 17 June 2013 which was again measured with the same instrumentation on 21 and 22 June 2013 near Barbados was realized. Further highlights of SALTRACE include the formation and evolution of tropical storm Chantal in a dusty environment and the interaction of dust with mixed-phase clouds. In our presentation, we give an overview of the SALTRACE study, discuss the meteorological situation and the dust transport during SALTRACE and highlight selected results from SALTRACE.

Cooling without contact in bilayer dipolar Fermi gases

NASA Astrophysics Data System (ADS)

Tanatar, Bilal; Renklioglu, Basak; Oktel, M. Ozgur

2016-05-01

We consider two parallel layers of dipolar ultracold Fermi gases at different temperatures and calculate the heat transfer between them. The effective interactions describing screening and correlation effects between the dipoles in a single layer are modelled within the Euler-Lagrange Fermi-hypernetted chain approximation. The random-phase approximation is employed for the interactions across the layers. We investigate the amount of transferred power between the layers as a function of the temperature difference. Energy transfer proceeds via the long-range dipole-dipole interactions. A simple thermal model is developed to investigate the feasibility of using the contactless sympathetic cooling of the ultracold polar atoms/molecules. Our calculations indicate that dipolar heat transfer is effective for typical polar molecule experiments and may be utilized as a cooling process. Supported by TUBA and TUBITAK (112T974).

Dark matter and the equivalence principle

NASA Technical Reports Server (NTRS)

Frieman, Joshua A.; Gradwohl, Ben-Ami

1991-01-01

If the dark matter in galaxies and clusters is nonbaryonic, it can interact with additional long-range fields that are invisible to experimental tests of the equivalence principle. The astrophysical and cosmological implications of a long-range force coupled only to the dark matter are discussed and rather tight constraints on its strength are found. If the force is repulsive (attractive), the masses of galaxy groups and clusters (and the mean density of the universe inferred from them) have been systematically underestimated (overestimated). Such an interaction also has unusual implications for the growth of large-scale structure.

Direct solution of the H(1s)-H + long-range interaction problem in momentum space

NASA Astrophysics Data System (ADS)

Koga, Toshikatsu

1985-02-01

Perturbation equations for the H(1s)-H+ long-range interaction are solved directly in momentum space up to the fourth order with respect to the reciprocal of the internuclear distance. As in the hydrogen atom problem, the Fock transformation is used which projects the momentum vector of an electron from the three-dimensional hyperplane onto the four-dimensional hypersphere. Solutions are given as linear combinations of several four-dimensional spherical harmonics. The present results add an example to the momentum-space solution of the nonspherical potential problem.

Rydberg-Dressed Magneto-optical Trap

NASA Astrophysics Data System (ADS)

Bounds, A. D.; Jackson, N. C.; Hanley, R. K.; Faoro, R.; Bridge, E. M.; Huillery, P.; Jones, M. P. A.

2018-05-01

We propose and demonstrate the laser cooling and trapping of Rydberg-dressed Sr atoms. By off-resonantly coupling the excited state of a narrow (7 kHz) cooling transition to a high-lying Rydberg state, we transfer Rydberg properties such as enhanced electric polarizability to a stable magneto-optical trap operating at <1 μ K . Simulations show that it is possible to reach a regime where the long-range interaction between Rydberg-dressed atoms becomes comparable to the kinetic energy, opening a route to combining laser cooling with tunable long-range interactions.

Long-range Self-interacting Dark Matter in the Sun

NASA Astrophysics Data System (ADS)

Chen, Jing; Liang, Zheng-Liang; Wu, Yue-Liang; Zhou, Yu-Feng

2015-12-01

We investigate the implications of the long-rang self-interaction on both the self-capture and the annihilation of the self-interacting dark matter (SIDM) trapped in the Sun. Our discussion is based on a specific SIDM model in which DM particles self-interact via a light scalar mediator, or Yukawa potential, in the context of quantum mechanics. Within this framework, we calculate the self-capture rate across a broad region of parameter space. While the self-capture rate can be obtained separately in the Born regime with perturbative method, and in the classical limits with the Rutherford formula, our calculation covers the gap between in a non-perturbative fashion. Besides, the phenomenology of both the Sommerfeld-enhanced s- and p-wave annihilation of the solar SIDM is also involved in our discussion. Moreover, by combining the analysis of the Super-Kamiokande (SK) data and the observed DM relic density, we constrain the nuclear capture rate of the DM particles in the presence of the dark Yukawa potential. The consequence of the long-range dark force on probing the solar SIDM turns out to be significant if the force-carrier is much lighter than the DM particle, and a quantitative analysis is provided.

From ultrasocial to antisocial: a role for oxytocin in the acute reinforcing effects and long-term adverse consequences of drug use?

PubMed

McGregor, I S; Callaghan, P D; Hunt, G E

2008-05-01

Addictive drugs can profoundly affect social behaviour both acutely and in the long-term. Effects range from the artificial sociability imbued by various intoxicating agents to the depressed and socially withdrawn state frequently observed in chronic drug users. Understanding such effects is of great potential significance in addiction neurobiology. In this review we focus on the 'social neuropeptide' oxytocin and its possible role in acute and long-term effects of commonly used drugs. Oxytocin regulates social affiliation and social recognition in many species and modulates anxiety, mood and aggression. Recent evidence suggests that popular party drugs such as MDMA and gamma-hydroxybutyrate (GHB) may preferentially activate brain oxytocin systems to produce their characteristic prosocial and prosexual effects. Oxytocin interacts with the mesolimbic dopamine system to facilitate sexual and social behaviour, and this oxytocin-dopamine interaction may also influence the acquisition and expression of drug-seeking behaviour. An increasing body of evidence from animal models suggests that even brief exposure to drugs such as MDMA, cannabinoids, methamphetamine and phencyclidine can cause long lasting deficits in social behaviour. We discuss preliminary evidence that these adverse effects may reflect long-term neuroadaptations in brain oxytocin systems. Laboratory studies and preliminary clinical studies also indicate that raising brain oxytocin levels may ameliorate acute drug withdrawal symptoms. It is concluded that oxytocin may play an important, yet largely unexplored, role in drug addiction. Greater understanding of this role may ultimately lead to novel therapeutics for addiction that can improve mood and facilitate the recovery of persons with drug use disorders.

Economic and Social Factors in Designing Disease Control Strategies for Epidemics on Networks

NASA Astrophysics Data System (ADS)

Kleczkowski, A.; Dybiec, B.; Gilligan, C. A.

2006-11-01

Models for control of epidemics on local, global and small-world networks are considered, with only partial information accessible about the status of individuals and their connections. The main goal of an effective control measure is to stop the epidemic at a lowest possible cost, including treatment and cost necessary to track the disease spread. We show that delay in detection of infectious individuals and presence of long-range links are the most important factors determining the cost. However, the details of long-range links are usually the least-known element of the social interactions due to their occasional character and potentially short life-span. We show that under some conditions on the probability of disease spread, it is advisable to attempt to track those links, even if this involves additional costs. Thus, collecting some additional knowledge about the network structure might be beneficial to ensure a successful and cost-effective control.

Nonperturbative Quantum Nature of the Dislocation–Phonon Interaction

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

Li, Mingda; Ding, Zhiwei; Meng, Qingping

Despite the long history of dislocation–phonon interaction studies, there are many problems that have not been fully resolved during this development. These include an incompatibility between a perturbative approach and the long-range nature of a dislocation, the relation between static and dynamic scattering, and their capability of dealing with thermal transport phenomena for bulk material only. Here in this paper, by utilizing a fully quantized dislocation field, which we called a “dislon”, a phonon interacting with a dislocation is renormalized as a quasi-phonon, with shifted quasi-phonon energy, and accompanied by a finite quasi-phonon lifetime, which are reducible to classical results.more » A series of outstanding legacy issues including those above can be directly explained within this unified phonon renormalization approach. For instance, a renormalized phonon naturally resolves the decade-long debate between dynamic and static dislocation–phonon scattering approaches, as two limiting cases. In particular, at nanoscale, both the dynamic and static approaches break down, while the present renormalization approach remains valid by capturing the size effect, showing good agreement with lattice dynamics simulations.« less

Nonperturbative Quantum Nature of the Dislocation–Phonon Interaction

DOE PAGES

Li, Mingda; Ding, Zhiwei; Meng, Qingping; ...

2017-01-31

Despite the long history of dislocation–phonon interaction studies, there are many problems that have not been fully resolved during this development. These include an incompatibility between a perturbative approach and the long-range nature of a dislocation, the relation between static and dynamic scattering, and their capability of dealing with thermal transport phenomena for bulk material only. Here in this paper, by utilizing a fully quantized dislocation field, which we called a “dislon”, a phonon interacting with a dislocation is renormalized as a quasi-phonon, with shifted quasi-phonon energy, and accompanied by a finite quasi-phonon lifetime, which are reducible to classical results.more » A series of outstanding legacy issues including those above can be directly explained within this unified phonon renormalization approach. For instance, a renormalized phonon naturally resolves the decade-long debate between dynamic and static dislocation–phonon scattering approaches, as two limiting cases. In particular, at nanoscale, both the dynamic and static approaches break down, while the present renormalization approach remains valid by capturing the size effect, showing good agreement with lattice dynamics simulations.« less

Long Range Debye-Hückel Correction for Computation of Grid-based Electrostatic Forces Between Biomacromolecules

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

Mereghetti, Paolo; Martinez, M.; Wade, Rebecca C.

Brownian dynamics (BD) simulations can be used to study very large molecular systems, such as models of the intracellular environment, using atomic-detail structures. Such simulations require strategies to contain the computational costs, especially for the computation of interaction forces and energies. A common approach is to compute interaction forces between macromolecules by precomputing their interaction potentials on three-dimensional discretized grids. For long-range interactions, such as electrostatics, grid-based methods are subject to finite size errors. We describe here the implementation of a Debye-Hückel correction to the grid-based electrostatic potential used in the SDA BD simulation software that was applied to simulatemore » solutions of bovine serum albumin and of hen egg white lysozyme.« less

Soluto-inertial phenomena: Designing long-range, long-lasting, surface-specific interactions in suspensions

PubMed Central

Banerjee, Anirudha; Williams, Ian; Azevedo, Rodrigo Nery; Squires, Todd M.

2016-01-01

Equilibrium interactions between particles in aqueous suspensions are limited to distances less than 1 μm. Here, we describe a versatile concept to design and engineer nonequilibrium interactions whose magnitude and direction depends on the surface chemistry of the suspended particles, and whose range may extend over hundreds of microns and last thousands of seconds. The mechanism described here relies on diffusiophoresis, in which suspended particles migrate in response to gradients in solution. Three ingredients are involved: a soluto-inertial “beacon” designed to emit a steady flux of solute over long time scales; suspended particles that migrate in response to the solute flux; and the solute itself, which mediates the interaction. We demonstrate soluto-inertial interactions that extend for nearly half a millimeter and last for tens of minutes, and which are attractive or repulsive, depending on the surface chemistry of the suspended particles. Experiments agree quantitatively with scaling arguments and numerical computations, confirming the basic phenomenon, revealing design strategies, and suggesting a broad set of new possibilities for the manipulation and control of suspended particles. PMID:27410044

Renormalization of effective interactions in a negative charge transfer insulator

NASA Astrophysics Data System (ADS)

Seth, Priyanka; Peil, Oleg E.; Pourovskii, Leonid; Betzinger, Markus; Friedrich, Christoph; Parcollet, Olivier; Biermann, Silke; Aryasetiawan, Ferdi; Georges, Antoine

2017-11-01

We compute from first principles the effective interaction parameters appropriate for a low-energy description of the rare-earth nickelate LuNiO3 involving the partially occupied eg states only. The calculation uses the constrained random-phase approximation and reveals that the effective on-site Coulomb repulsion is strongly reduced by screening effects involving the oxygen-p and nickel-t2 g states. The long-range component of the effective low-energy interaction is also found to be sizable. As a result, the effective on-site interaction between parallel-spin electrons is reduced down to a small negative value. This validates effective low-energy theories of these materials that were proposed earlier. Electronic structure methods combined with dynamical mean-field theory are used to construct and solve an appropriate low-energy model and explore its phase diagram as a function of the on-site repulsion and Hund's coupling. For the calculated values of these effective interactions, we find that in agreement with experiments, LuNiO3 is a metal without disproportionation of the eg occupancy when considered in its orthorhombic structure, while the monoclinic phase is a disproportionated insulator.

Engineered long-range interactions on a 2D array of trapped ions

NASA Astrophysics Data System (ADS)

Britton, Joseph W.; Sawyer, Brian C.; Bollinger, John J.; Freericks, James K.

2014-03-01

Ising interactions are one paradigm used to model quantum magnetism in condensed matter systems. At NIST Boulder we confine and Doppler laser cool hundreds of 9Be+ ions in a Penning trap. The valence electron of each ion behaves as an ideal spin-1/2 particle and, in the limit of weak radial confinement relative to axial confinement, the ions naturally form a two-dimensional triangular lattice. A variable-range anti-ferromagnetic Ising interaction is engineered with a spin-dependent optical dipole force (ODF) through spin-dependent excitation of collective modes of ion motion. We have also exploited this spin-dependent force to perform spectroscopy and thermometry of the normal modes of the trapped ion crystal. The high spin-count and long-range spin-spin couplings achievable in the NIST Penning trap brings within reach simulation of computationally intractable problems in quantum magnetism. Examples include modeling quantum magnetic phase transitions and propagation of spin correlations resulting from a quantum quench. The Penning system may also be amenable to observation of spin-liquid behavior thought to arise in systems where the underlying lattice structure can frustrate long-range ordering. Supported by DARPA OLE and NIST.

Lepton Flavorful Fifth Force and Depth-Dependent Neutrino Matter Interactions

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

Wise, Mark B.; Zhang, Yue

We consider a fifth force to be an interaction that couples to matter with a strength that grows with the number of atoms. In addition to competing with the strength of gravity a fifth force can give rise to violations of the equivalence principle. Current long range constraints on the strength and range of fifth forces are very impressive. Amongst possible fifth forces are those that couple to lepton flavorful chargesmore » $$L_e-L_{\\mu}$$ or $$L_e-L_{\\tau}$$. They have the property that their range and strength are also constrained by neutrino interactions with matter. In this brief note we review the existing constraints on the allowed parameter space in gauged $$U(1)_{L_e-L_{\\mu}, L_{\\tau}}$$. We find two regions where neutrino oscillation experiments are at the frontier of probing such a new force. In particular, there is an allowed range of parameter space where neutrino matter interactions relevant for long baseline oscillation experiments depend on the depth of the neutrino beam below the surface of the earth.« less

Scaling functions for systems with finite range of interaction

NASA Astrophysics Data System (ADS)

Sampaio-Filho, C. I. N.; Moreira, F. G. B.

2013-09-01

We present a numerical determination of the scaling functions of the magnetization, the susceptibility, and the Binder's cumulant for two nonequilibrium model systems with varying range of interactions. We consider Monte Carlo simulations of the block voter model (BVM) on square lattices and of the majority-vote model (MVM) on random graphs. In both cases, the satisfactory data collapse obtained for several system sizes and interaction ranges supports the hypothesis that these functions are universal. Our analysis yields an accurate estimation of the long-range exponents, which govern the decay of the critical amplitudes with the range of interaction, and is consistent with the assumption that the static exponents are Ising-like for the BVM and classical for the MVM.

Pair interactions in polyelectrolyte-nanoparticle systems: Influence of dielectric inhomogeneities and the partial dissociation of polymers and nanoparticles.

PubMed

Pryamitsyn, Victor; Ganesan, Venkat

2015-10-28

We study the effective pair interactions between two charged spherical particles in polyelectrolyte solutions using polymer self-consistent field theory. In a recent study [V. Pryamitsyn and V. Ganesan, Macromolecules 47, 6095 (2015)], we considered a model in which the particles possess fixed charge density, the polymers contain a prespecified amount of dissociated charges and, the dielectric constant of the solution was assumed to be homogeneous in space and independent of the polymer concentration. In this article, we present results extending our earlier model to study situations in which either or both the particle and the polymers possess partially dissociable groups. Additionally, we also consider the case when the dielectric constant of the solution depends on the local concentration of the polymers and when the particle's dielectric constant is lower than that of the solvent. For each case, we quantify the polymer-mediated interactions between the particles as a function of the polymer concentrations and the degree of dissociation of the polymer and particles. Consistent with the results of our previous study, we observe that the polymer-mediated interparticle interactions consist of a short-range attraction and a long-range repulsion. The partial dissociablity of the polymer and particles was seen to have a strong influence on the strength of the repulsive portion of the interactions. Rendering the dielectric permittivity to be inhomogeneous has an even stronger effect on the repulsive interactions and results in changes to the qualitative nature of interactions in some parametric ranges.

Charge-induced fluctuation forces in graphitic nanostructures

DOE PAGES

Drosdoff, D.; Bondarev, Igor V.; Widom, Allan; ...

2016-01-21

Charge fluctuations in nanocircuits with capacitor components are shown to give rise to a novel type of long-ranged interaction, which coexist with the regular Casimir–van derWaals force. The developed theory distinguishes between thermal and quantum mechanical effects, and it is applied to capacitors involving graphene nanostructures. The charge fluctuations mechanism is captured via the capacitance of the system with geometrical and quantum mechanical components. The dependence on the distance separation, temperature, size, and response properties of the system shows that this type of force can have a comparable and even dominant effect to the Casimir interaction. Lastly, our results stronglymore » indicate that fluctuation-induced interactions due to various thermodynamic quantities can have important thermal and quantum mechanical contributions at the microscale and the nanoscale.« less

Theoretical analysis of the structural phase transformation in the ZnO under high pressure

NASA Astrophysics Data System (ADS)

Verma, Saligram; Jain, Arvind; Nagarch, R. K.; Shah, S.; Kaurav, Netram

2018-05-01

We report a phenomenological model based calculation of pressure-induced structural phase transition and elastic properties of ZnO compound. Gibb's free energy is obtained as a function of pressure by applying an effective inter ionic interaction potential, which includes the long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach. From the present study, we predict a structural phase transition from ZnS structure (B3) to NaCl structure (B1) at 8.5 GPa. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the reported data. The variations of elastic constants with pressure follow a systematic trend identical to that observed in others compounds of ZnS type structure family.

Thioarsenides: A case for long-range Lewis acid-base-directed van der Waals interactions

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

Gibbs, Gerald V.; Wallace, Adam F.; Downs, R. T.

2011-04-01

Electron density distributions, bond paths, Laplacian and local energy density properties have been calculated for a number of As4Sn (n = 3,4,5) thioarsenide molecular crystals. On the basis of the distributions, the intramolecular As-S and As-As interactions classify as shared bonded interactions and the intermolecular As-S, As-As and S-S interactions classify as closed-shell van der Waals bonded interactions. The bulk of the intermolecular As-S bond paths link regions of locally concentrated electron density (Lewis base regions) with aligned regions of locally depleted electron density (Lewis acid regions) on adjacent molecules. The paths are comparable with intermolecular paths reported for severalmore » other molecular crystals that link aligned Lewis base and acid regions in a key-lock fashion, interactions that classified as long range Lewis acid-base directed van der Waals interactions. As the bulk of the intermolecular As-S bond paths (~70%) link Lewis acid-base regions on adjacent molecules, it appears that molecules adopt an arrangement that maximizes the number of As-S Lewis acid-base intermolecular bonded interactions. The maximization of the number of Lewis acid-base interactions appears to be connected with the close-packed array adopted by molecules: distorted cubic close-packed arrays are adopted for alacránite, pararealgar, uzonite, realgar and β-AsS and the distorted hexagonal close-packed arrays adopted by α- and β-dimorphite. A growth mechanism is proposed for thioarsenide molecular crystals from aqueous species that maximizes the number of long range Lewis acid-base vdW As-S bonded interactions with the resulting directed bond paths structuralizing the molecules as a molecular crystal.« less

Nitrogen deposition and soil carbon sequestration: enzymes, experiments, and model estimates (Invited)

NASA Astrophysics Data System (ADS)

Goodale, C. L.; Weiss, M.; Tonitto, C.; Stone, M.

2010-12-01

Atmospheric nitrogen has long been expected to increase forest carbon sequestration, by means of enhanced productivity and litter production. More recently, N deposition has received attention for its potential for inducing soil C sequestration by suppressing microbial decomposition. Here, we present a range of measurements and model projections of the effects of N additions on soil C dynamics in forest soils of the northeastern U.S. A review of field-scale measurements of soil C stocks suggests modest enhancements of soil C storage in long-term N addition studies. Measurements of forest floor material from six long-term N addition studies showed that N additions suppressed microbial biomass and oxidative enzyme activity across sites. Additional analyses on soils from two of these sites are exploring the interactive effects of temperature and N addition on the activity of a range of extracellular enzymes used for decomposition of a range of organic matter. Incubations of forest floor material from four of these sites showed inhibition of heterotrophic respiration by an average of 28% during the first week of incubation, although this inhibition disappeared after 2 to 11 months. Nitrogen additions had no significant effect on DOC loss or on the partitioning of soil C into light or heavy (mineral-associated) organic matter. Last, we have adapted a new model of soil organic matter decomposition for the PnET-CN model to assess the long-term impact of suppressed decomposition on C sequestration in various soil C pools.

Influence of long-range Coulomb interaction in velocity map imaging.

PubMed

Barillot, T; Brédy, R; Celep, G; Cohen, S; Compagnon, I; Concina, B; Constant, E; Danakas, S; Kalaitzis, P; Karras, G; Lépine, F; Loriot, V; Marciniak, A; Predelus-Renois, G; Schindler, B; Bordas, C

2017-07-07

The standard velocity-map imaging (VMI) analysis relies on the simple approximation that the residual Coulomb field experienced by the photoelectron ejected from a neutral or ion system may be neglected. Under this almost universal approximation, the photoelectrons follow ballistic (parabolic) trajectories in the externally applied electric field, and the recorded image may be considered as a 2D projection of the initial photoelectron velocity distribution. There are, however, several circumstances where this approximation is not justified and the influence of long-range forces must absolutely be taken into account for the interpretation and analysis of the recorded images. The aim of this paper is to illustrate this influence by discussing two different situations involving isolated atoms or molecules where the analysis of experimental images cannot be performed without considering long-range Coulomb interactions. The first situation occurs when slow (meV) photoelectrons are photoionized from a neutral system and strongly interact with the attractive Coulomb potential of the residual ion. The result of this interaction is the formation of a more complex structure in the image, as well as the appearance of an intense glory at the center of the image. The second situation, observed also at low energy, occurs in the photodetachment from a multiply charged anion and it is characterized by the presence of a long-range repulsive potential. Then, while the standard VMI approximation is still valid, the very specific features exhibited by the recorded images can be explained only by taking into consideration tunnel detachment through the repulsive Coulomb barrier.

Complete devil's staircase and crystal-superfluid transitions in a dipolar XXZ spin chain: a trapped ion quantum simulation

NASA Astrophysics Data System (ADS)

Hauke, Philipp; Cucchietti, Fernando M.; Müller-Hermes, Alexander; Bañuls, Mari-Carmen; Cirac, J. Ignacio; Lewenstein, Maciej

2010-11-01

Systems with long-range interactions show a variety of intriguing properties: they typically accommodate many metastable states, they can give rise to spontaneous formation of supersolids, and they can lead to counterintuitive thermodynamic behavior. However, the increased complexity that comes with long-range interactions strongly hinders theoretical studies. This makes a quantum simulator for long-range models highly desirable. Here, we show that a chain of trapped ions can be used to quantum simulate a one-dimensional (1D) model of hard-core bosons with dipolar off-site interaction and tunneling, equivalent to a dipolar XXZ spin-1/2 chain. We explore the rich phase diagram of this model in detail, employing perturbative mean-field theory, exact diagonalization and quasi-exact numerical techniques (density-matrix renormalization group and infinite time-evolving block decimation). We find that the complete devil's staircase—an infinite sequence of crystal states existing at vanishing tunneling—spreads to a succession of lobes similar to the Mott lobes found in Bose-Hubbard models. Investigating the melting of these crystal states at increased tunneling, we do not find (contrary to similar 2D models) clear indications of supersolid behavior in the region around the melting transition. However, we find that inside the insulating lobes there are quasi-long-range (algebraic) correlations, as opposed to models with nearest-neighbor tunneling, that show exponential decay of correlations.

On the use of big-bang method to generate low-energy structures of atomic clusters modeled with pair potentials of different ranges.

PubMed

Marques, J M C; Pais, A A C C; Abreu, P E

2012-02-05

The efficiency of the so-called big-bang method for the optimization of atomic clusters is analysed in detail for Morse pair potentials with different ranges; here, we have used Morse potentials with four different ranges, from long- ρ = 3) to short-ranged ρ = 14) interactions. Specifically, we study the efficacy of the method in discovering low-energy structures, including the putative global minimum, as a function of the potential range and the cluster size. A new global minimum structure for long-ranged ρ = 3) Morse potential at the cluster size of n= 240 is reported. The present results are useful to assess the maximum cluster size for each type of interaction where the global minimum can be discovered with a limited number of big-bang trials. Copyright © 2011 Wiley Periodicals, Inc.

Effective potentials for H2O-He and H2O-Ar systems. Isotropic induction-dispersion potentials

NASA Astrophysics Data System (ADS)

Starikov, Vitali I.; Petrova, Tatiana M.; Solodov, Alexander M.; Solodov, Alexander A.; Deichuli, Vladimir M.

2017-05-01

The vibrational and rotational dependence of the effective isotropic interaction potential of H2O-He and H2O-Ar systems, taken in the form of Lennard-Jones 6-12 potential has been analyzed. The analysis is based on the experimental line broadening (γ) and line shift (δ) coefficients obtained for different vibrational bands of H2O molecule perturbed by He and Ar. The first and second derivatives of the function C(1)(q) for the long-range part of the induction-dispersion potential with respect to the dimensionless normal coordinates q were calculated using literature information for the dipole moment and mean polarizability functions μ(q) and α(q), respectively. These derivatives have been used in the calculations of the quantities which determine the vibrational and rotational dependence of the long-range part of the effective isotropic potential. The optimal set of the derivatives for the function C(1)(q) is proposed. The comparison with the experimental data has been performed.

Trapped atoms along nanophotonic resonators

NASA Astrophysics Data System (ADS)

Fields, Brian; Kim, May; Chang, Tzu-Han; Hung, Chen-Lung

2017-04-01

Many-body systems subject to long-range interactions have remained a very challenging topic experimentally. Ultracold atoms trapped in extreme proximity to the surface of nanophotonic structures provides a dynamic system combining the strong atom-atom interactions mediated by guided mode photons with the exquisite control implemented with trapped atom systems. The hybrid system promises pair-wise tunability of long-range interactions between atomic pseudo spins, allowing studies of quantum magnetism extending far beyond nearest neighbor interactions. In this talk, we will discuss our current status developing high quality nanophotonic ring resonators, engineered on CMOS compatible optical chips with integrated nanostructures that, in combination with a side illuminating beam, can realize stable atom traps approximately 100nm above the surface. We will report on our progress towards loading arrays of cold atoms near the surface of these structures and studying atom-atom interaction mediated by photons with high cooperativity.

Self organization of exotic oil-in-oil phases driven by tunable electrohydrodynamics

PubMed Central

Varshney, Atul; Ghosh, Shankar; Bhattacharya, S.; Yethiraj, Anand

2012-01-01

Self organization of large-scale structures in nature - either coherent structures like crystals, or incoherent dynamic structures like clouds - is governed by long-range interactions. In many problems, hydrodynamics and electrostatics are the source of such long-range interactions. The tuning of electrostatic interactions has helped to elucidate when coherent crystalline structures or incoherent amorphous structures form in colloidal systems. However, there is little understanding of self organization in situations where both electrostatic and hydrodynamic interactions are present. We present a minimal two-component oil-in-oil model system where we can control the strength and lengthscale of the electrohydrodynamic interactions by tuning the amplitude and frequency of the imposed electric field. As a function of the hydrodynamic lengthscale, we observe a rich phenomenology of exotic structure and dynamics, from incoherent cloud-like structures and chaotic droplet dynamics, to polyhedral droplet phases, to coherent droplet arrays. PMID:23071902

The electrostatic interaction between interfacial colloidal particles

NASA Astrophysics Data System (ADS)

Hurd, A. J.

1985-11-01

The electrostatic interaction between charged, colloidal particles trapped at an air-water interface is considered using linearised Poisson-Boltzmann results for point particles. In addition to the expected screened-Coulomb contribution, which decays exponentially, an algebraic dipole-dipole interaction occurs that may account for long-range interactions in interfacial colloidal systems.

Electronic structure, dielectric response, and surface charge distribution of RGD (1FUV) peptide.

PubMed

Adhikari, Puja; Wen, Amy M; French, Roger H; Parsegian, V Adrian; Steinmetz, Nicole F; Podgornik, Rudolf; Ching, Wai-Yim

2014-07-08

Long and short range molecular interactions govern molecular recognition and self-assembly of biological macromolecules. Microscopic parameters in the theories of these molecular interactions are either phenomenological or need to be calculated within a microscopic theory. We report a unified methodology for the ab initio quantum mechanical (QM) calculation that yields all the microscopic parameters, namely the partial charges as well as the frequency-dependent dielectric response function, that can then be taken as input for macroscopic theories of electrostatic, polar, and van der Waals-London dispersion intermolecular forces. We apply this methodology to obtain the electronic structure of the cyclic tripeptide RGD-4C (1FUV). This ab initio unified methodology yields the relevant parameters entering the long range interactions of biological macromolecules, providing accurate data for the partial charge distribution and the frequency-dependent dielectric response function of this peptide. These microscopic parameters determine the range and strength of the intricate intermolecular interactions between potential docking sites of the RGD-4C ligand and its integrin receptor.

Real-time observation of fluctuations in a driven-dissipative quantum many-body system undergoing a phase transition

NASA Astrophysics Data System (ADS)

Donner, Tobias

2015-03-01

A Bose-Einstein condensate whose motional degrees of freedom are coupled to a high-finesse optical cavity via a transverse pump beam constitutes a dissipative quantum many-body system with long range interactions. These interactions can induce a structural phase transition from a flat to a density-modulated state. The transverse pump field simultaneously represents a probe of the atomic density via cavity- enhanced Bragg scattering. By spectrally analyzing the light field leaking out of the cavity, we measure non-destructively the dynamic structure factor of the fluctuating atomic density while the system undergoes the phase transition. An observed asymmetry in the dynamic structure factor is attributed to the coupling to dissipative baths. Critical exponents for both sides of the phase transition can be extracted from the data. We further discuss our progress in adding strong short-range interactions to this system, in order to explore Bose-Hubbard physics with cavity-mediated long-range interactions and self-organization in lower dimensions.

Electron interactions in graphene through an effective Coulomb potential

NASA Astrophysics Data System (ADS)

Rodrigues, Joao N. B.; Adam, Shaffique

A recent numerical work [H.-K. Tang et al, PRL 115, 186602 (2015)] considering graphene's π-electrons interacting through an effective Coulomb potential that is finite at short-distances, stressed the importance of the sp2 -electrons in determining the semimetal to Mott insulator phase transition in graphene. Some years ago, I. F. Herbut [PRL 97, 146401 (2006)] studied such a transition by mapping graphene's π-electrons into a Gross-Neveu model. From a different perspective, D. T. Son [PRB 75, 235423 (2007)] put the emphasis on the long-range interactions by modelling graphene as Dirac fermions interacting through a bare Coulomb potential. Here we build on these works and explore the phase diagram of Dirac fermions interacting through an effective Coulomb-like potential screened at short-distances. The interaction potential used allows for analytic results that controllably switch between the two perspectives above. This work was supported by the Singapore National Research Foundation (NRF-NRFF2012-01 and CA2DM medium-sized centre program) and by the Singapore Ministry of Education and Yale-NUS College (R-607-265-01312).

Interaction of magnetic resonators studied by the magnetic field enhancement

NASA Astrophysics Data System (ADS)

Hou, Yumin

2013-12-01

It is the first time that the magnetic field enhancement (MFE) is used to study the interaction of magnetic resonators (MRs), which is more sensitive than previous parameters-shift and damping of resonance frequency. To avoid the coherence of lattice and the effect of Bloch wave, the interaction is simulated between two MRs with same primary phase when the distance is changed in the range of several resonance wavelengths, which is also compared with periodic structure. The calculated MFE oscillating and decaying with distance with the period equal to resonance wavelength directly shows the retardation effect. Simulation also shows that the interaction at normal incidence is sensitive to the phase correlation which is related with retardation effect and is ultra-long-distance interaction when the two MRs are strongly localized. When the distance is very short, the amplitude of magnetic resonance is oppressed by the strong interaction and thus the MFE can be much lower than that of single MR. This study provides the design rules of metamaterials for engineering resonant properties of MRs.

Functional importance of short-range binding and long-range solvent interactions in helical antifreeze peptides.

PubMed

Ebbinghaus, Simon; Meister, Konrad; Prigozhin, Maxim B; Devries, Arthur L; Havenith, Martina; Dzubiella, Joachim; Gruebele, Martin

2012-07-18

Short-range ice binding and long-range solvent perturbation both have been implicated in the activity of antifreeze proteins and antifreeze glycoproteins. We study these two mechanisms for activity of winter flounder antifreeze peptide. Four mutants are characterized by freezing point hysteresis (activity), circular dichroism (secondary structure), Förster resonance energy transfer (end-to-end rigidity), molecular dynamics simulation (structure), and terahertz spectroscopy (long-range solvent perturbation). Our results show that the short-range model is sufficient to explain the activity of our mutants, but the long-range model provides a necessary condition for activity: the most active peptides in our data set all have an extended dynamical hydration shell. It appears that antifreeze proteins and antifreeze glycoproteins have reached different evolutionary solutions to the antifreeze problem, utilizing either a few precisely positioned OH groups or a large quantity of OH groups for ice binding, assisted by long-range solvent perturbation. Copyright © 2012 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Fidelity study of superconductivity in extended Hubbard models

DOE PAGES

Plonka, N.; Jia, C. J.; Wang, Y.; ...

2015-07-08

The Hubbard model with local on-site repulsion is generally thought to possess a superconducting ground state for appropriate parameters, but the effects of more realistic long-range Coulomb interactions have not been studied extensively. We study the influence of these interactions on superconductivity by including nearest- and next-nearest-neighbor extended Hubbard interactions in addition to the usual on-site terms. Utilizing numerical exact diagonalization, we analyze the signatures of superconductivity in the ground states through the fidelity metric of quantum information theory. Finally, we find that nearest and next-nearest neighbor interactions have thresholds above which they destabilize superconductivity regardless of whether they aremore » attractive or repulsive, seemingly due to competing charge fluctuations.« less

Exchange interaction between the triplet exciton and the localized spin in copper-phthalocyanine.

PubMed

Wu, Wei

2014-06-14

Triplet excitonic state in the organic molecule may arise from a singlet excitation and the following inter-system crossing. Especially for a spin-bearing molecule, an exchange interaction between the triplet exciton and the original spin on the molecule can be expected. In this paper, such exchange interaction in copper-phthalocyanine (CuPc, spin-½) was investigated from first-principles by using density-functional theory within a variety of approximations to the exchange correlation, ranging from local-density approximation to long-range corrected hybrid-exchange functional. The magnitude of the computed exchange interaction is in the order of meV with the minimum value (1.5 meV, ferromagnetic) given by the long-range corrected hybrid-exchange functional CAM-B3LYP. This exchange interaction can therefore give rise to a spin coherence with an oscillation period in the order of picoseconds, which is much shorter than the triplet lifetime in CuPc (typically tens of nanoseconds). This implies that it might be possible to manipulate the localized spin on Cu experimentally using optical excitation and inter-system crossing well before the triplet state disappears.

DNA binding by FOXP3 domain-swapped dimer suggests mechanisms of long-range chromosomal interactions

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

Chen, Y.; Chen, C.; Zhang, Z.

2015-01-07

FOXP3 is a lineage-specific transcription factor that is required for regulatory T cell development and function. In this study, we determined the crystal structure of the FOXP3 forkhead domain bound to DNA. The structure reveals that FOXP3 can form a stable domain-swapped dimer to bridge DNA in the absence of cofactors, suggesting that FOXP3 may play a role in long-range gene interactions. To test this hypothesis, we used circular chromosome conformation capture coupled with high throughput sequencing (4C-seq) to analyze FOXP3-dependent genomic contacts around a known FOXP3-bound locus, Ptpn22. Our studies reveal that FOXP3 induces significant changes in the chromatinmore » contacts between the Ptpn22 locus and other Foxp3-regulated genes, reflecting a mechanism by which FOXP3 reorganizes the genome architecture to coordinate the expression of its target genes. Our results suggest that FOXP3 mediates long-range chromatin interactions as part of its mechanisms to regulate specific gene expression in regulatory T cells.« less

Molecular hydrogen interacts more strongly when rotationally excited at low temperatures leading to faster reactions.

PubMed

Shagam, Yuval; Klein, Ayelet; Skomorowski, Wojciech; Yun, Renjie; Averbukh, Vitali; Koch, Christiane P; Narevicius, Edvardas

2015-11-01

The role of internal molecular degrees of freedom, such as rotation, has scarcely been explored experimentally in low-energy collisions despite their significance to cold and ultracold chemistry. Particularly important to astrochemistry is the case of the most abundant molecule in interstellar space, hydrogen, for which two spin isomers have been detected, one of which exists in its rotational ground state whereas the other is rotationally excited. Here we demonstrate that quantization of molecular rotation plays a key role in cold reaction dynamics, where rotationally excited ortho-hydrogen reacts faster due to a stronger long-range attraction. We observe rotational state-dependent non-Arrhenius universal scaling laws in chemi-ionization reactions of para-H2 and ortho-H2 by He(2(3)P2), spanning three orders of magnitude in temperature. Different scaling laws serve as a sensitive gauge that enables us to directly determine the exact nature of the long-range intermolecular interactions. Our results show that the quantum state of the molecular rotor determines whether or not anisotropic long-range interactions dominate cold collisions.

Describing long-range charge-separation processes with subsystem density-functional theory

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

Solovyeva, Alisa; Neugebauer, Johannes, E-mail: j.neugebauer@uni-muenster.de; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu

2014-04-28

Long-range charge-transfer processes in extended systems are difficult to describe with quantum chemical methods. In particular, cost-effective (non-hybrid) approximations within time-dependent density functional theory (DFT) are not applicable unless special precautions are taken. Here, we show that the efficient subsystem DFT can be employed as a constrained DFT variant to describe the energetics of long-range charge-separation processes. A formal analysis of the energy components in subsystem DFT for such excitation energies is presented, which demonstrates that both the distance dependence and the long-range limit are correctly described. In addition, electronic couplings for these processes as needed for rate constants inmore » Marcus theory can be obtained from this method. It is shown that the electronic structure of charge-separated states constructed by a positively charged subsystem interacting with a negatively charged one is difficult to converge — charge leaking from the negative subsystem to the positive one can occur. This problem is related to the delocalization error in DFT and can be overcome with asymptotically correct exchange–correlation (XC) potentials or XC potentials including a sufficiently large amount of exact exchange. We also outline an approximate way to obtain charge-transfer couplings between locally excited and charge-separated states.« less

Dipole-induced exchange bias.

PubMed

Torres, Felipe; Morales, Rafael; Schuller, Ivan K; Kiwi, Miguel

2017-11-09

The discovery of dipole-induced exchange bias (EB), switching from negative to positive sign, is reported in systems where the antiferromagnet and the ferromagnet are separated by a paramagnetic spacer (AFM-PM-FM). The magnitude and sign of the EB is determined by the cooling field strength and the PM thickness. The same cooling field yields negative EB for thin spacers, and positive EB for thicker ones. The EB decay profile as a function of the spacer thickness, and the change of sign, are attributed to long-ranged dipole coupling. Our model, which accounts quantitatively for the experimental results, ignores the short range interfacial exchange interactions of the usual EB theories. Instead, it retains solely the long range dipole field that allows for the coupling of the FM and AFM across the PM spacer. The experiments allow for novel switching capabilities of long range EB systems, while the theory allows description of the structures where the FM and AFM are not in atomic contact. The results provide a new approach to design novel interacting heterostructures.

Long Range Earthquake Interaction in Iceland

NASA Astrophysics Data System (ADS)

Goltz, C.

2003-12-01

It has been observed that earthquakes can be triggered by similarly sized events at large distances. The phenomenon has recently been shown to be statistically significant at a range up to several source dimensions in global earthquake data. The most appropriate explanation of the phenomenon seems to be criticality of the Earth's crust as e.g. changes in static and dynamic stresses would otherwise be too small to trigger remote events. I present results for a regional (as opposed to global) study of seismicity in Iceland which is based on a high quality reprocessed catalogue. Results include the time-dependent determination of the maximum range of interaction and the correlation length and also address the question whether small events can trigger larger ones. Pitfalls such as data accuracy and geometry as well as boundary effects are thoroughly discussed. A comparison with surrogate data helps to assess the statistical significance of the results.

Modelling control of epidemics spreading by long-range interactions.

PubMed

Dybiec, Bartłomiej; Kleczkowski, Adam; Gilligan, Christopher A

2009-10-06

We have studied the spread of epidemics characterized by a mixture of local and non-local interactions. The infection spreads on a two-dimensional lattice with the fixed nearest neighbour connections. In addition, long-range dynamical links are formed by moving agents (vectors). Vectors perform random walks, with step length distributed according to a thick-tail distribution. Two distributions are considered in this paper, an alpha-stable distribution describing self-similar vector movement, yet characterized by an infinite variance and an exponential power characterized by a large but finite variance. Such long-range interactions are hard to track and make control of epidemics very difficult. We also allowed for cryptic infection, whereby an infected individual on the lattice can be infectious prior to showing any symptoms of infection or disease. To account for such cryptic spread, we considered a control strategy in which not only detected, i.e. symptomatic, individuals but also all individuals within a certain control neighbourhood are treated upon the detection of disease. We show that it is possible to eradicate the disease by using such purely local control measures, even in the presence of long-range jumps. In particular, we show that the success of local control and the choice of the optimal strategy depend in a non-trivial way on the dispersal patterns of the vectors. By characterizing these patterns using the stability index of the alpha-stable distribution to change the power-law behaviour or the exponent characterizing the decay of an exponential power distribution, we show that infection can be successfully contained using relatively small control neighbourhoods for two limiting cases for long-distance dispersal and for vectors that are much more limited in their dispersal range.

Superfluidity of identical fermions in an optical lattice: Atoms and polar molecules

NASA Astrophysics Data System (ADS)

Fedorov, A. K.; Yudson, V. I.; Shlyapnikov, G. V.

2018-02-01

In this work we discuss the emergence of p-wave superfluids of identical fermions in 2D lattices. The optical lattice potential manifests itself in an interplay between an increase in the density of states on the Fermi surface and the modification of the fermion-fermion interaction (scattering) amplitude. The density of states is enhanced due to an increase of the effective mass of atoms. In deep lattices, for short-range interacting atoms the scattering amplitude is strongly reduced compared to free space due to a small overlap of wavefunctions of fermions sitting in the neighboring lattice sites, which suppresses the p-wave superfluidity. However, we show that for a moderate lattice depth there is still a possibility to create atomic p-wave superfluids with sizable transition temperatures. The situation is drastically different for fermionic polar molecules. Being dressed with a microwave field, they acquire a dipole-dipole attractive tail in the interaction potential. Then, due to a long-range character of the dipole-dipole interaction, the effect of the suppression of the scattering amplitude in 2D lattices is absent. This leads to the emergence of a stable topological px + ipy superfluid of identical microwave-dressed polar molecules.

Interplay of long-range and short-range Coulomb interactions in an Anderson-Mott insulator

NASA Astrophysics Data System (ADS)

Baćani, Mirko; Novak, Mario; Orbanić, Filip; Prša, Krunoslav; Kokanović, Ivan; Babić, Dinko

2017-07-01

In this paper, we tackle the complexity of coexisting disorder and Coulomb electron-electron interactions (CEEIs) in solids by addressing a strongly disordered system with intricate CEEIs and a screening that changes both with charge carrier doping level Q and temperature T . We report on an experimental comparative study of the T dependencies of the electrical conductivity σ and magnetic susceptibility χ of polyaniline pellets doped with dodecylbenzenesulfonic acid over a wide range. This material is special within the class of doped polyaniline by exhibiting in the electronic transport a crossover between a low-T variable range hopping (VRH) and a high-T nearest-neighbor hopping (NNH) well below room temperature. Moreover, there is evidence of a soft Coulomb gap ΔC in the disorder band, which implies the existence of a long-range CEEI. Simultaneously, there is an onsite CEEI manifested as a Hubbard gap U and originating in the electronic structure of doped polyaniline, which consists of localized electron states with dynamically varying occupancy. Therefore, our samples represent an Anderson-Mott insulator in which long-range and short-range CEEIs coexist. The main result of the study is the presence of a crossover between low- and high-T regimes not only in σ (T ) but also in χ (T ) , the crossover temperature T* being essentially the same for both observables over the entire doping range. The relatively large electron localization length along the polymer chains results in U being small, between 12 and 20 meV for the high and low Q , respectively. Therefore, the thermal energy at T* is sufficiently large to lead to an effective closing of the Hubbard gap and the consequent appearance of NNH in the electronic transport within the disorder band. ΔC is considerably larger than U , decreasing from 190 to 30 meV as Q increases, and plays the role of an activation energy in the NNH.

A complex interaction of imprinted and maternal-effect genes modifies sex determination in Odd Sex (Ods) mice.

PubMed

Poirier, Christophe; Qin, Yangjun; Adams, Carolyn P; Anaya, Yanett; Singer, Jonathan B; Hill, Annie E; Lander, Eric S; Nadeau, Joseph H; Bishop, Colin E

2004-11-01

The transgenic insertional mouse mutation Odd Sex (Ods) represents a model for the long-range regulation of Sox9. The mutation causes complete female-to-male sex reversal by inducing a male-specific expression pattern of Sox9 in XX Ods/+ embryonic gonads. We previously described an A/J strain-specific suppressor of Ods termed Odsm1(A). Here we show that phenotypic sex depends on a complex interaction between the suppressor and the transgene. Suppression can be achieved only if the transgene is transmitted paternally. In addition, the suppressor itself exhibits a maternal effect, suggesting that it may act on chromatin in the early embryo.

A Complex Interaction of Imprinted and Maternal-Effect Genes Modifies Sex Determination in Odd Sex (Ods) Mice

PubMed Central

Poirier, Christophe; Qin, Yangjun; Adams, Carolyn P.; Anaya, Yanett; Singer, Jonathan B.; Hill, Annie E.; Lander, Eric S.; Nadeau, Joseph H.; Bishop, Colin E.

2004-01-01

The transgenic insertional mouse mutation Odd Sex (Ods) represents a model for the long-range regulation of Sox9. The mutation causes complete female-to-male sex reversal by inducing a male-specific expression pattern of Sox9 in XX Ods/+ embryonic gonads. We previously described an A/J strain-specific suppressor of Ods termed Odsm1A. Here we show that phenotypic sex depends on a complex interaction between the suppressor and the transgene. Suppression can be achieved only if the transgene is transmitted paternally. In addition, the suppressor itself exhibits a maternal effect, suggesting that it may act on chromatin in the early embryo. PMID:15579706

On the representation of many-body interactions in water

DOE PAGES

Medders, Gregory R.; Gotz, Andreas W.; Morales, Miguel A.; ...

2015-09-09

Our recent work has shown that the many-body expansion of the interactionenergy can be used to develop analytical representations of global potential energy surfaces (PESs) for water. In this study, the role of short- and long-range interactions at different orders is investigated by analyzing water potentials that treat the leading terms of the many-body expansion through implicit (i.e., TTM3-F and TTM4-F PESs) and explicit (i.e., WHBB and MB-pol PESs) representations. Moreover, it is found that explicit short-range representations of 2-body and 3-body interactions along with a physically correct incorporation of short- and long-range contributions are necessary for an accurate representationmore » of the waterinteractions from the gas to the condensed phase. Likewise, a complete many-body representation of the dipole moment surface is found to be crucial to reproducing the correct intensities of the infrared spectrum of liquid water.« less

Interaction between colloidal particles on an oil-water interface in dilute and dense phases.

PubMed

Parolini, Lucia; Law, Adam D; Maestro, Armando; Buzza, D Martin A; Cicuta, Pietro

2015-05-20

The interaction between micron-sized charged colloidal particles at polar/non-polar liquid interfaces remains surprisingly poorly understood for a relatively simple physical chemistry system. By measuring the pair correlation function g(r) for different densities of polystyrene particles at the decane-water interface, and using a powerful predictor-corrector inversion scheme, effective pair-interaction potentials can be obtained up to fairly high densities, and these reproduce the experimental g(r) in forward simulations, so are self consistent. While at low densities these potentials agree with published dipole-dipole repulsion, measured by various methods, an apparent density dependence and long range attraction are obtained when the density is higher. This condition is thus explored in an alternative fashion, measuring the local mobility of colloids when confined by their neighbors. This method of extracting interaction potentials gives results that are consistent with dipolar repulsion throughout the concentration range, with the same magnitude as in the dilute limit. We are unable to rule out the density dependence based on the experimental accuracy of our data, but we show that incomplete equilibration of the experimental system, which would be possible despite long waiting times due to the very strong repulsions, is a possible cause of artefacts in the inverted potentials. We conclude that to within the precision of these measurements, the dilute pair potential remains valid at high density in this system.

Influence of van der Waals forces on increasing the strength and toughness in dynamic fracture of nanofibre networks: a peridynamic approach

NASA Astrophysics Data System (ADS)

Bobaru, F.

2007-07-01

The peridynamic method is used here to analyse the effect of van der Waals forces on the mechanical behaviour and strength and toughness properties of three-dimensional nanofibre networks under imposed stretch deformation. The peridynamic formulation allows for a natural inclusion of long-range forces (such as van der Waals forces) by considering all interactions as 'long-range'. We use van der Waals interactions only between different fibres and do not need to model individual atoms. Fracture is introduced at the microstructural (peridynamic bond) level for the microelastic type bonds, while van der Waals bonds can reform at any time. We conduct statistical studies to determine a certain volume element for which the network of randomly oriented fibres becomes quasi-isotropic and insensitive to statistical variations. This qualitative study shows that the presence of van der Waals interactions and of heterogeneities (sacrificial bonds) in the strength of the bonds at the crosslinks between fibres can help in increasing the strength and toughness of the nanofibre network. Two main mechanisms appear to control the deformation of nanofibre networks: fibre reorientation (caused by deformation and breakage) and fibre accretion (due to van der Waals interaction). Similarities to the observed toughness of polymer adhesive in the abalone shell composition are explained. The author would like to dedicate this work to the 60th anniversary of Professor Subrata Mukherjee.

Effect of matrix chemical heterogeneity on effective filler interactions in model polymer nanocomposites

NASA Astrophysics Data System (ADS)

Hall, Lisa; Schweizer, Kenneth

2010-03-01

The microscopic Polymer Reference Interaction Site Model theory has been applied to spherical and rodlike fillers dissolved in three types of chemically heterogeneous polymer melts: alternating AB copolymer, random AB copolymers, and an equimolar blend of two homopolymers. In each case, one monomer species adsorbs more strongly on the filler mimicking a specific attraction, while all inter-monomer potentials are hard core which precludes macrophase or microphase separation. Qualitative differences in the filler potential-of-mean force are predicted relative to the homopolymer case. The adsorbed bound layer for alternating copolymers exhibits a spatial moduluation or layering effect but is otherwise similar to that of the homopolymer system. Random copolymers and the polymer blend mediate a novel strong, long-range bridging interaction between fillers at moderate to high adsorption strengths. The bridging strength is a non-monotonic function of random copolymer composition, reflecting subtle competing enthalpic and entropic considerations.

Interaction phenomena at topological transitions in strongly anisotropic Dirac materials

NASA Astrophysics Data System (ADS)

Kotov, Valeri

2014-03-01

It is known that a topological (Lifshitz) transition can take place in graphene, strained uniaxially in the zig-zag direction. At such a transition the spectrum becomes semi-Dirac like, with linear, ultrarelativistic dispersion in one direction, and quadratic momentum dependence in the other. This type of transition also occurs in other materials as well as in artificial graphene lattices. We have found that long-range Coulomb interactions can lead to profound effects at such topological transitions. In particular, an unusually strong log squared renormalization behavior was found in the effective fermion mass, ultimately leading to very strong changes in the shape of the critical fermion spectrum. We also study the stability of such exotic spectrum towards spontaneous gap formation (excitonic transition). Ultimately we find that the interaction effects are much stronger at topological transitions in strongly anisotropic Dirac materials, compared to ``conventional'' isotropic graphene. Supported in part by DOE grant DE-FG02-08ER46512.

Unexpected weak interaction

NASA Astrophysics Data System (ADS)

2013-08-01

Stéphane Coen and Miro Erkintalo from the University of Auckland in New Zealand talk to Nature Photonics about their surprising findings regarding a weak long-range interaction they serendipitously stumbled upon while researching temporal cavity solitons.

Long-Range Self-Assembly via the Mutual Lorentz Force of Plasmon Radiation.

PubMed

Ji, Haojie; Trevino, Jacob; Tu, Raymond; Knapp, Ellen; McQuade, James; Yurkiv, Vitaliy; Mashayek, Farzad; Vuong, Luat T

2018-04-11

Long-range interactions often proceed as a sequence of hopping through intermediate, statistically favored events. Here, we demonstrate predictable mechanical dynamics of particles that arise from the Lorentz force between plasmons. Even if the radiation is weak, the nonconservative Lorentz force produces stable locations perpendicular to the plasmon oscillation; over time, distinct patterns emerge. Experimentally, linearly polarized light illumination leads to the formation of 80 nm diameter Au nanoparticle chains, perpendicularly aligned, with lengths that are orders of magnitude greater than their plasmon near-field interaction. There is a critical intensity threshold and optimal concentration for observing self-assembly.

Cell-veto Monte Carlo algorithm for long-range systems.

PubMed

Kapfer, Sebastian C; Krauth, Werner

2016-09-01

We present a rigorous efficient event-chain Monte Carlo algorithm for long-range interacting particle systems. Using a cell-veto scheme within the factorized Metropolis algorithm, we compute each single-particle move with a fixed number of operations. For slowly decaying potentials such as Coulomb interactions, screening line charges allow us to take into account periodic boundary conditions. We discuss the performance of the cell-veto Monte Carlo algorithm for general inverse-power-law potentials, and illustrate how it provides a new outlook on one of the prominent bottlenecks in large-scale atomistic Monte Carlo simulations.

Polaron mobility obtained by a variational approach for lattice Fröhlich models

NASA Astrophysics Data System (ADS)

Kornjača, Milan; Vukmirović, Nenad

2018-04-01

Charge carrier mobility for a class of lattice models with long-range electron-phonon interaction was investigated. The approach for mobility calculation is based on a suitably chosen unitary transformation of the model Hamiltonian which transforms it into the form where the remaining interaction part can be treated as a perturbation. Relevant spectral functions were then obtained using Matsubara Green's functions technique and charge carrier mobility was evaluated using Kubo's linear response formula. Numerical results were presented for a wide range of electron-phonon interaction strengths and temperatures in the case of one-dimensional version of the model. The results indicate that the mobility decreases with increasing temperature for all electron-phonon interaction strengths in the investigated range, while longer interaction range leads to more mobile carriers.

Magnetic spiral induced by strong correlations in MnAu2

NASA Astrophysics Data System (ADS)

Glasbrenner, J. K.; Bussmann, K. M.; Mazin, I. I.

2014-10-01

The compound MnAu2 is one of the oldest known spin-spiral materials, yet the nature of the spiral state is still not clear. The spiral cannot be explained via relativistic effects due to the short pitch of the spiral and the weakness of the spin-orbit interaction in Mn, and another common mechanism, nesting, is ruled out as direct calculations show no features at the relevant wave vector. We propose that the spiral state is induced by a competition between the short-range antiferromagnetic exchange and a long-range interaction induced by the polarization of Au bands, similar to double exchange. We find that, contrary to earlier reports, the ground state in standard density functional theory is ferromagnetic, i.e., the latter interaction dominates. However, an accounting for Coulomb correlations via a Hubbard U suppresses the Schrieffer-Wolff-type s-d magnetic interaction between Mn and Au faster than the superexchange interaction, favoring a spin-spiral state. For realistic values of U, the resulting spiral wave vector is in close agreement with experiment.

Attraction between pancake vortices and vortex molecule formation in the crossing lattices in thin films of layered superconductors

NASA Astrophysics Data System (ADS)

Samokhvalov, A. V.; Mel'nikov, A. S.; Buzdin, A. I.

2012-05-01

We study the intervortex interaction in thin films of layered superconductors for the magnetic field tilted with respect to the c axis. In such a case, the crossing lattice of Abrikosov vortices (AVs) and Josephson vortices appears. The interaction between pancake vortices, forming the AVs, with Josephson ones, produces the zigzag deformation of the AV line. This deformation induces a long-range attraction between Abrikosov vortices and, in thin films, it competes with another long-range interaction, i.e., with Pearl's repulsion. This interplay results in the formation of clusters of Abrikosov vortices, which can be considered as vortex molecules. The number of vortices in such clusters depends on field tilting angle and film thickness.

Suppression of spin and optical gaps in phosphorene quantum dots

NASA Astrophysics Data System (ADS)

Zhang, Yingjie; Sheng, Weidong

2018-05-01

Electronic structure and optical properties of triangular phosphorene quantum dots have been investigated theoretically. Based on systematic configuration interaction calculations, the ground and excited states of the interacting many-electron system together with its optical absorption spectrum are obtained. For the nanodot with 60 phosphorus atoms in various dielectric environments, it is found that the spin gap of the correlated system surprisingly overlaps its optical gap over a large range of the effective dielectric constant. The overlapping of the spin and optical gaps can be attributed to the fact that the extra correlation energy in the spin singlet almost compensates the exchange energy in the spin triplet in the presence of strong long-range electron-electron interactions. Moreover, both the spin and optical gaps are shown to be greatly suppressed as the screening effect becomes strong. When the dielectric constant decreases below 2.65, it is seen that the spin gap becomes negative and the quantum dot undergoes a phase transition from nonmagnetic to ferromagnetic. Our results are compared with the previous experimental and theoretical works.

Quantum Landau damping in dipolar Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Mendonça, J. T.; Terças, H.; Gammal, A.

2018-06-01

We consider Landau damping of elementary excitations in Bose-Einstein condensates (BECs) with dipolar interactions. We discuss quantum and quasiclassical regimes of Landau damping. We use a generalized wave-kinetic description of BECs which, apart from the long-range dipolar interactions, also takes into account the quantum fluctuations and the finite-energy corrections to short-range interactions. Such a description is therefore more general than the usual mean-field approximation. The present wave-kinetic approach is well suited for the study of kinetic effects in BECs, such as those associated with Landau damping, atom trapping, and turbulent diffusion. The inclusion of quantum fluctuations and energy corrections changes the dispersion relation and the damping rates, leading to possible experimental signatures of these effects. Quantum Landau damping is described with generality, and particular examples of dipolar condensates in two and three dimensions are studied. The occurrence of roton-maxon excitations, and their relevance to Landau damping, are also considered in detail. The present approach is mainly based on a linear perturbative procedure, but the nonlinear regime of Landau damping, which includes atom trapping and atom diffusion, is also briefly discussed.

Chiral symmetry and the nucleon-nucleon interaction

DOE PAGES

Machleidt, Ruprecht

2016-04-20

We review how nuclear forces emerge from low-energy quantum chromodynamics (QCD) via chiral effective field theory (EFT). During the past two decades, this approach has evolved into a powerful tool to derive nuclear two- and many-body forces in a systematic and model-independent way. We then focus on the nucleon-nucleon (NN) interaction and show in detail how, governed by chiral symmetry, the long- and intermediate-range of the NN potential builds up order by order. We proceed up to sixth order in small momenta, where convergence is achieved. Lastly, the final result allows for a full assessment of the validity of themore » chiral EFT approach to the NN interaction.« less

Spin-chain model of a many-body quantum battery

NASA Astrophysics Data System (ADS)

Le, Thao P.; Levinsen, Jesper; Modi, Kavan; Parish, Meera M.; Pollock, Felix A.

2018-02-01

Recently, it has been shown that energy can be deposited on a collection of quantum systems at a rate that scales superextensively. Some of these schemes for quantum batteries rely on the use of global many-body interactions that take the batteries through a correlated shortcut in state space. Here we extend the notion of a quantum battery from a collection of a priori isolated systems to a many-body quantum system with intrinsic interactions. Specifically, we consider a one-dimensional spin chain with physically realistic two-body interactions. We find that the spin-spin interactions can yield an advantage in charging power over the noninteracting case and we demonstrate that this advantage can grow superextensively when the interactions are long ranged. However, we show that, unlike in previous work, this advantage is a mean-field interaction effect that does not involve correlations and that relies on the interactions being intrinsic to the battery.

Regularities in Low-Temperature Phosphatization of Silicates

NASA Astrophysics Data System (ADS)

Savenko, A. V.

2018-01-01

The regularities in low-temperature phosphatization of silicates are defined from long-term experiments on the interaction between different silicate minerals and phosphate-bearing solutions in a wide range of medium acidity. It is shown that the parameters of the reaction of phosphatization of hornblende, orthoclase, and labradorite have the same values as for clayey minerals (kaolinite and montmorillonite). This effect may appear, if phosphotization proceeds, not after silicate minerals with a different structure and composition, but after a secondary silicate phase formed upon interaction between silicates and water and stable in a certain pH range. Variation in the parameters of the reaction of phosphatization at pH ≈ 1.8 is due to the stability of the silicate phase different from that at higher pH values.

Magnetic characteristics of M2FeV3O11 (M = Mg, Zn, Pb, Co, Ni) compounds

NASA Astrophysics Data System (ADS)

Groń, T.; Blonska-Tabero, A.; Filipek, E.; Stokłosa, Z.; Duda, H.; Sawicki, B.

2018-02-01

The unusual physical characteristics of the multicomponent oxide systems renewed the interest as the potential cathode materials in high-energy cells. Since the earlier magnetic characteristics were not entirely conclusive, we report the results of dc magnetic measurements including higher harmonics of ac magnetic susceptibility of the M2FeV3O11 (M = Mg, Zn, Pb, Co, Ni) compounds. Ferrimagnetic long-range and antiferromagnetic short-range interactions for all compounds under study at low temperatures as well as superparamagnetic-like behavior with the blocking temperature of 29 K and the freezing parameter of 0.013 were observed. These effects are discussed within the framework of superexchange and double exchange magnetic interactions as well as the mixed valence band of iron ions.

Sound waves and resonances in electron-hole plasma

NASA Astrophysics Data System (ADS)

Lucas, Andrew

2016-06-01

Inspired by the recent experimental signatures of relativistic hydrodynamics in graphene, we investigate theoretically the behavior of hydrodynamic sound modes in such quasirelativistic fluids near charge neutrality, within linear response. Locally driving an electron fluid at a resonant frequency to such a sound mode can lead to large increases in the electrical response at the edges of the sample, a signature, which cannot be explained using diffusive models of transport. We discuss the robustness of this signal to various effects, including electron-acoustic phonon coupling, disorder, and long-range Coulomb interactions. These long-range interactions convert the sound mode into a collective plasmonic mode at low frequencies unless the fluid is charge neutral. At the smallest frequencies, the response in a disordered fluid is quantitatively what is predicted by a "momentum relaxation time" approximation. However, this approximation fails at higher frequencies (which can be parametrically small), where the classical localization of sound waves cannot be neglected. Experimental observation of such resonances is a clear signature of relativistic hydrodynamics, and provides an upper bound on the viscosity of the electron-hole plasma.

Energy transport in the three coupled α-polypeptide chains of collagen molecule with long-range interactions effect

NASA Astrophysics Data System (ADS)

Mvogo, Alain; Ben-Bolie, G. H.; Kofané, T. C.

2015-06-01

The dynamics of three coupled α-polypeptide chains of a collagen molecule is investigated with the influence of power-law long-range exciton-exciton interactions. The continuum limit of the discrete equations reveal that the collagen dynamics is governed by a set of three coupled nonlinear Schrödinger equations, whose dispersive coefficient depends on the LRI parameter r. We construct the analytic symmetric and asymmetric (antisymmetric) soliton solutions, which match with the structural features of collagen related with the acupuncture channels. These solutions are used as initial conditions for the numerical simulations of the discrete equations, which reveal a coherent transport of energy in the molecule for r > 3. The results also indicate that the width of the solitons is a decreasing function of r, which help to stabilize the solitons propagating in the molecule. To confirm further the efficiency of energy transport in the molecule, the modulational instability of the system is performed and the numerical simulations show that the energy can flow from one polypeptide chain to another in the form of nonlinear waves.

Long-range Self-interacting Dark Matter in the Sun

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

Chen, Jing; State Key Laboratory of Theoretical Physics, Kavli Institute for Theoretical Physics China,Institute of Theoretical Physics, Chinese Academy of Science,Zhong Guan Cun East Street 55#, Beijing, 100190; Liang, Zheng-Liang

2015-12-10

We investigate the implications of the long-rang self-interaction on both the self-capture and the annihilation of the self-interacting dark matter (SIDM) trapped in the Sun. Our discussion is based on a specific SIDM model in which DM particles self-interact via a light scalar mediator, or Yukawa potential, in the context of quantum mechanics. Within this framework, we calculate the self-capture rate across a broad region of parameter space. While the self-capture rate can be obtained separately in the Born regime with perturbative method, and in the classical limits with the Rutherford formula, our calculation covers the gap between in amore » non-perturbative fashion. Besides, the phenomenology of both the Sommerfeld-enhanced s- and p-wave annihilation of the solar SIDM is also involved in our discussion. Moreover, by combining the analysis of the Super-Kamiokande (SK) data and the observed DM relic density, we constrain the nuclear capture rate of the DM particles in the presence of the dark Yukawa potential. The consequence of the long-range dark force on probing the solar SIDM turns out to be significant if the force-carrier is much lighter than the DM particle, and a quantitative analysis is provided.« less

Unified Deep Learning Architecture for Modeling Biology Sequence.

PubMed

Wu, Hongjie; Cao, Chengyuan; Xia, Xiaoyan; Lu, Qiang

2017-10-09

Prediction of the spatial structure or function of biological macromolecules based on their sequence remains an important challenge in bioinformatics. When modeling biological sequences using traditional sequencing models, characteristics, such as long-range interactions between basic units, the complicated and variable output of labeled structures, and the variable length of biological sequences, usually lead to different solutions on a case-by-case basis. This study proposed the use of bidirectional recurrent neural networks based on long short-term memory or a gated recurrent unit to capture long-range interactions by designing the optional reshape operator to adapt to the diversity of the output labels and implementing a training algorithm to support the training of sequence models capable of processing variable-length sequences. Additionally, the merge and pooling operators enhanced the ability to capture short-range interactions between basic units of biological sequences. The proposed deep-learning model and its training algorithm might be capable of solving currently known biological sequence-modeling problems through the use of a unified framework. We validated our model on one of the most difficult biological sequence-modeling problems currently known, with our results indicating the ability of the model to obtain predictions of protein residue interactions that exceeded the accuracy of current popular approaches by 10% based on multiple benchmarks.

Criticality and phase diagram of quantum long-range O(N ) models

NASA Astrophysics Data System (ADS)

Defenu, Nicolò; Trombettoni, Andrea; Ruffo, Stefano

2017-09-01

Several recent experiments in atomic, molecular, and optical systems motivated a huge interest in the study of quantum long-range systems. Our goal in this paper is to present a general description of their critical behavior and phases, devising a treatment valid in d dimensions, with an exponent d +σ for the power-law decay of the couplings in the presence of an O(N ) symmetry. By introducing a convenient ansatz for the effective action, we determine the phase diagram for the N -component quantum rotor model with long-range interactions, with N =1 corresponding to the Ising model. The phase diagram in the σ -d plane shows a nontrivial dependence on σ . As a consequence of the fact that the model is quantum, the correlation functions are anisotropic in the spatial and time coordinates for σ smaller than a critical value, and in this region the isotropy is not restored even at criticality. Results for the correlation length exponent ν , the dynamical critical exponent z , and a comparison with numerical findings for them are presented.

Influence of the shell thickness and charge distribution on the effective interaction between two like-charged hollow spheres.

PubMed

Angelescu, Daniel G; Caragheorgheopol, Dan

2015-10-14

The mean-force and the potential of the mean force between two like-charged spherical shells were investigated in the salt-free limit using the primitive model and Monte Carlo simulations. Apart from an angular homogeneous distribution, a discrete charge distribution where point charges localized on the shell outer surface followed an icosahedral arrangement was considered. The electrostatic coupling of the model system was altered by the presence of mono-, trivalent counterions or small dendrimers, each one bearing a net charge of 9 e. We analyzed in detail how the shell thickness and the radial and angular distribution of the shell charges influenced the effective interaction between the shells. We found a sequence of the potential of the mean force similar to the like-charged filled spheres, ranging from long-range purely repulsive to short-range purely attractive as the electrostatic coupling increased. Both types of potentials were attenuated and an attractive-to-repulsive transition occurred in the presence of trivalent counterions as a result of (i) thinning the shell or (ii) shifting the shell charge from the outer towards the inner surface. The potential of the mean force became more attractive with the icosahedrally symmetric charge model, and additionally, at least one shell tended to line up with 5-fold symmetry axis along the longest axis of the simulation box at the maximum attraction. The results provided a basic framework of understanding the non-specific electrostatic origin of the agglomeration and long-range assembly of the viral nanoparticles.

Dynamical Reduction of the Dimensionality of Exchange Interactions and the "Spin-Liquid" Phase of κ-(BEDT-TTF)_{2}X.

PubMed

Powell, B J; Kenny, E P; Merino, J

2017-08-25

We show that the anisotropy of the effective spin model for the dimer Mott insulator phase of κ-(BEDT-TTF)_{2}X salts is dramatically different from that of the underlying tight-binding model. Intradimer quantum interference results in a model of coupled spin chains, where frustrated interchain interactions suppress long-range magnetic order. Thus, we argue, the "spin liquid" phase observed in some of these materials is a remnant of the Tomonaga-Luttinger physics of a single chain. This is consistent with previous experiments and resolves some outstanding puzzles.

Topographical maps as complex networks

NASA Astrophysics Data System (ADS)

da Fontoura Costa, Luciano; Diambra, Luis

2005-02-01

The neuronal networks in the mammalian cortex are characterized by the coexistence of hierarchy, modularity, short and long range interactions, spatial correlations, and topographical connections. Particularly interesting, the latter type of organization implies special demands on developing systems in order to achieve precise maps preserving spatial adjacencies, even at the expense of isometry. Although the object of intensive biological research, the elucidation of the main anatomic-functional purposes of the ubiquitous topographical connections in the mammalian brain remains an elusive issue. The present work reports on how recent results from complex network formalism can be used to quantify and model the effect of topographical connections between neuronal cells over the connectivity of the network. While the topographical mapping between two cortical modules is achieved by connecting nearest cells from each module, four kinds of network models are adopted for implementing intramodular connections, including random, preferential-attachment, short-range, and long-range networks. It is shown that, though spatially uniform and simple, topographical connections between modules can lead to major changes in the network properties in some specific cases, depending on intramodular connections schemes, fostering more effective intercommunication between the involved neuronal cells and modules. The possible implications of such effects on cortical operation are discussed.

Vapor bridges between solid substrates in the presence of the contact line pinning effect: Stability and capillary force

NASA Astrophysics Data System (ADS)

Liu, Yawei; Zhang, Xianren

2016-12-01

In this work, we focus on investigating how nanobubbles mediate long-range interaction between neighboring solid substrates in the presence of the contact line pinning effect caused by surface heterogeneities. Using the constrained lattice density functional theory (LDFT), we prove that the nanobubbles, which take the form of vapor bridges here, are stabilized by the pinning effect if the separation between two substrates is less than a critical distance. The critical distance strongly depends on the chemical potential (i.e., the degree of saturation) and could become extremely long at a special chemical potential. Moreover, under the pinning effect, the substrate chemistry only determines the stability of the vapor bridges and the range of the capillary force, but has less influences on the magnitude of the capillary force, indicating that the substrate chemistry or the apparent contact angle for droplets or bubbles on the substrates is no longer a direct parameter to determine the magnitude of capillary force. A qualitative analysis for the two dimensional vapor bridges by considering the feedback mechanism can explain the results from the LDFT calculations.

Nonlocal electrodynamics in Weyl semimetals

NASA Astrophysics Data System (ADS)

Rosenstein, B.; Kao, H. C.; Lewkowicz, M.

2017-02-01

Recently synthesized three-dimensional materials with Dirac spectrum exhibit peculiar electric transport qualitatively different from its two-dimensional analog, graphene. By neglecting impurity scattering, the real part of the conductivity is strongly frequency dependent, while the imaginary part is nonzero unlike in undoped, clean graphene. The Coulomb interaction between electrons is unscreened as in a dielectric and hence is long range. We demonstrate that the interaction correction renders the electrodynamics nonlocal on a mesoscopic scale. The longitudinal conductivity σL and the transverse conductivity σT are different in the long-wavelength limit and consequently the standard local Ohm's law description does not apply. This leads to several remarkable effects in optical response. The p -polarized light generates in these materials bulk plasmons as well as the transversal waves. At a specific frequency the two modes coincide, a phenomenon impossible in a local medium. For any frequency there is a Brewster angle where total absorption occurs, turning the Weyl semimetals opaque. The effect of the surface, including the Fermi arcs, is discussed.

Moiré superlattice-level stick-slip instability originated from geometrically corrugated graphene on a strongly interacting substrate

NASA Astrophysics Data System (ADS)

Shi, Ruoyu; Gao, Lei; Lu, Hongliang; Li, Qunyang; Ma, Tian-Bao; Guo, Hui; Du, Shixuan; Feng, Xi-Qiao; Zhang, Shuai; Liu, Yanmin; Cheng, Peng; Hu, Yuan-Zhong; Gao, Hong-Jun; Luo, Jianbin

2017-06-01

Two dimensional (2D) materials often exhibit novel properties due to various coupling effects with their supporting substrates. Here, using friction force microscopy (FFM), we report an unusual moiré superlattice-level stick-slip instability on monolayer graphene epitaxially grown on Ru(0 0 0 1) substrate. Instead of smooth friction modulation, a significant long-range stick-slip sawtooth modulation emerges with a period coinciding with the moiré superlattice structure, which is robust against high external loads and leads to an additional channel of energy dissipation. In contrast, the long-range stick-slip instability reduces to smooth friction modulation on graphene/Ir(1 1 1) substrate. The moiré superlattice-level slip instability could be attributed to the large sliding energy barrier, which arises from the morphological corrugation of graphene on Ru(0 0 0 1) surface as indicated by density functional theory (DFT) calculations. The locally steep humps acting as obstacles opposing the tip sliding, originates from the strong interfacial electronic interaction between graphene and Ru(0 0 0 1). This study opens an avenue for modulating friction by tuning the interfacial atomic interaction between 2D materials and their substrates.

Long-range wetting transparency on top of layered metal-dielectric substrates

NASA Astrophysics Data System (ADS)

Noginov, M. A.; Barnakov, Yuri A.; Liberman, Vladimir; Prayakarao, Srujana; Bonner, Carl E.; Narimanov, Evgenii E.

2016-06-01

It has been recently shown that scores of physical and chemical phenomena (including spontaneous emission, scattering and Förster energy transfer) can be controlled by nonlocal dielectric environments provided by metamaterials with hyperbolic dispersion and simpler metal/dielectric structures. At this time, we have researched van der Waals interactions and experimentally studied wetting of several metallic, dielectric and composite multilayered substrates. We have found that the wetting angle of water on top of MgF2 is highly sensitive to the thickness of the MgF2 layer and the nature of the underlying substrate that could be positioned as far as ~100 nm beneath the water/MgF2 interface. We refer to this phenomenon as long range wetting transparency. The latter effect cannot be described in terms of the most basic model of dispersion van der Waals-London forces based on pair-wise summation of dipole-dipole interactions across an interface or a gap separating the two media. We infer that the experimentally observed gradual change of the wetting angle with increase of the thickness of the MgF2 layer can possibly be explained by the distance dependence of the Hamaker function (describing the strength of interaction), which originates from retardation of electromagnetic waves at the distances comparable to a wavelength.

Long-range wetting transparency on top of layered metal-dielectric substrates.

PubMed

Noginov, M A; Barnakov, Yuri A; Liberman, Vladimir; Prayakarao, Srujana; Bonner, Carl E; Narimanov, Evgenii E

2016-06-21

It has been recently shown that scores of physical and chemical phenomena (including spontaneous emission, scattering and Förster energy transfer) can be controlled by nonlocal dielectric environments provided by metamaterials with hyperbolic dispersion and simpler metal/dielectric structures. At this time, we have researched van der Waals interactions and experimentally studied wetting of several metallic, dielectric and composite multilayered substrates. We have found that the wetting angle of water on top of MgF2 is highly sensitive to the thickness of the MgF2 layer and the nature of the underlying substrate that could be positioned as far as ~100 nm beneath the water/MgF2 interface. We refer to this phenomenon as long range wetting transparency. The latter effect cannot be described in terms of the most basic model of dispersion van der Waals-London forces based on pair-wise summation of dipole-dipole interactions across an interface or a gap separating the two media. We infer that the experimentally observed gradual change of the wetting angle with increase of the thickness of the MgF2 layer can possibly be explained by the distance dependence of the Hamaker function (describing the strength of interaction), which originates from retardation of electromagnetic waves at the distances comparable to a wavelength.

Long-range wetting transparency on top of layered metal-dielectric substrates

PubMed Central

Noginov, M. A.; Barnakov, Yuri A.; Liberman, Vladimir; Prayakarao, Srujana; Bonner, Carl E.; Narimanov, Evgenii E.

2016-01-01

It has been recently shown that scores of physical and chemical phenomena (including spontaneous emission, scattering and Förster energy transfer) can be controlled by nonlocal dielectric environments provided by metamaterials with hyperbolic dispersion and simpler metal/dielectric structures. At this time, we have researched van der Waals interactions and experimentally studied wetting of several metallic, dielectric and composite multilayered substrates. We have found that the wetting angle of water on top of MgF2 is highly sensitive to the thickness of the MgF2 layer and the nature of the underlying substrate that could be positioned as far as ~100 nm beneath the water/MgF2 interface. We refer to this phenomenon as long range wetting transparency. The latter effect cannot be described in terms of the most basic model of dispersion van der Waals-London forces based on pair-wise summation of dipole-dipole interactions across an interface or a gap separating the two media. We infer that the experimentally observed gradual change of the wetting angle with increase of the thickness of the MgF2 layer can possibly be explained by the distance dependence of the Hamaker function (describing the strength of interaction), which originates from retardation of electromagnetic waves at the distances comparable to a wavelength. PMID:27324650

Simultaneous shape repulsion and global assimilation in the perception of aspect ratio

PubMed Central

Sweeny, Timothy D.; Grabowecky, Marcia; Suzuki, Satoru

2012-01-01

Although local interactions involving orientation and spatial frequency are well understood, less is known about spatial interactions involving higher level pattern features. We examined interactive coding of aspect ratio, a prevalent two-dimensional feature. We measured perception of two simultaneously flashed ellipses by randomly post-cueing one of them and having observers indicate its aspect ratio. Aspect ratios interacted in two ways. One manifested as an aspect-ratio-repulsion effect. For example, when a slightly tall ellipse and a taller ellipse were simultaneously flashed, the less tall ellipse appeared flatter and the taller ellipse appeared even taller. This repulsive interaction was long range, occurring even when the ellipses were presented in different visual hemifields. The other interaction manifested as a global assimilation effect. An ellipse appeared taller when it was a part of a global vertical organization than when it was a part of a global horizontal organization. The repulsion and assimilation effects temporally dissociated as the former slightly strengthened, and the latter disappeared when the ellipse-to-mask stimulus onset asynchrony was increased from 40 to 140 ms. These results are consistent with the idea that shape perception emerges from rapid lateral and hierarchical neural interactions. PMID:21248223

Role of Electrostatics in Protein-RNA Binding: The Global vs the Local Energy Landscape.

PubMed

Ghaemi, Zhaleh; Guzman, Irisbel; Gnutt, David; Luthey-Schulten, Zaida; Gruebele, Martin

2017-09-14

U1A protein-stem loop 2 RNA association is a basic step in the assembly of the spliceosomal U1 small nuclear ribonucleoprotein. Long-range electrostatic interactions due to the positive charge of U1A are thought to provide high binding affinity for the negatively charged RNA. Short range interactions, such as hydrogen bonds and contacts between RNA bases and protein side chains, favor a specific binding site. Here, we propose that electrostatic interactions are as important as local contacts in biasing the protein-RNA energy landscape toward a specific binding site. We show by using molecular dynamics simulations that deletion of two long-range electrostatic interactions (K22Q and K50Q) leads to mutant-specific alternative RNA bound states. One of these states preserves short-range interactions with aromatic residues in the original binding site, while the other one does not. We test the computational prediction with experimental temperature-jump kinetics using a tryptophan probe in the U1A-RNA binding site. The two mutants show the distinct predicted kinetic behaviors. Thus, the stem loop 2 RNA has multiple binding sites on a rough RNA-protein binding landscape. We speculate that the rough protein-RNA binding landscape, when biased to different local minima by electrostatics, could be one way that protein-RNA interactions evolve toward new binding sites and novel function.

Gyroscopic effect in low-energy classical capture of a rotating quadrupolar diatom by an ion.

PubMed

Dashevskaya, Elena; Litvin, Iliya; Nikitin, Evgueni

2006-03-09

The low-energy capture of homonuclear diatoms by ions is due mainly to the long-range part of the interpartner potential with leading terms that correspond to charge-quadrupole interaction and charge-induced dipole interaction. The capture dynamics is described by the perturbed-rotor adiabatic potentials and the Coriolis interaction between manifold of states that belong to a given value of the intrinsic angular momentum. When the latter is large enough, it can noticeably affect the capture cross section calculated in the adiabatic channel approximation due to the gyroscopic property of a rotating diatom. This paper presents the low-energy (low-temperature) state-selected partial and mean capture cross sections (rate coefficients) for the charge-quadrupole interaction that include the gyroscopic effect (decoupling of intrinsic angular momentum from the collision axis), quantum correction for the diatom rotation, and the correction for the charge-induced dipole interaction. These results complement recent studies on the gyroscopic effect in the quantum regime of diatom-ion capture (Dashevskaya, E. I.; Litvin, I.; Nikitin, E. E.; Troe, J. J. Chem. Phys. 2004, 120, 9989-9997).

Effects of long distance translocation on corticosterone and testosterone levels in male rattlesnakes.

PubMed

Heiken, Kory H; Brusch, George A; Gartland, Sarah; Escallón, Camilo; Moore, Ignacio T; Taylor, Emily N

2016-10-01

Translocation is an increasingly common conservation tool used to augment declining populations or to remove nuisance animals from areas of human conflict. Studies show that venomous snakes translocated long distances may wander and experience increased mortality. However, potential sub-lethal physiological effects on translocated snakes remain unknown. We conducted an experimental study on free-ranging rattlesnakes to test the hypothesis that long distance translocation is stressful. The glucocorticoid response to translocation was variable among snakes. There was some evidence that translocation may be stressful, as baseline corticosterone levels in most snakes rose following translocation, whereas levels remained consistent in control snakes. Interestingly, testosterone levels rose dramatically following translocation, possibly reflecting effects of interaction with new environmental cues and/or resident snakes, or effects of navigation in a new environment. Corticosterone and testosterone were positively correlated. Our study shows that long distance translocation can affect steroid hormone concentrations in rattlesnakes, a result that should be taken into consideration when managing nuisance snakes or repatriating animals to the wild. Copyright © 2016 Elsevier Inc. All rights reserved.

Free cooling phase-diagram of hard-spheres with short- and long-range interactions

NASA Astrophysics Data System (ADS)

Gonzalez, S.; Thornton, A. R.; Luding, S.

2014-10-01

We study the stability, the clustering and the phase-diagram of free cooling granular gases. The systems consist of mono-disperse particles with additional non-contact (long-range) interactions, and are simulated here by the event-driven molecular dynamics algorithm with discrete (short-range shoulders or wells) potentials (in both 2D and 3D). Astonishingly good agreement is found with a mean field theory, where only the energy dissipation term is modified to account for both repulsive or attractive non-contact interactions. Attractive potentials enhance cooling and structure formation (clustering), whereas repulsive potentials reduce it, as intuition suggests. The system evolution is controlled by a single parameter: the non-contact potential strength scaled by the fluctuation kinetic energy (granular temperature). When this is small, as expected, the classical homogeneous cooling state is found. However, if the effective dissipation is strong enough, structure formation proceeds, before (in the repulsive case) non-contact forces get strong enough to undo the clustering (due to the ongoing dissipation of granular temperature). For both repulsive and attractive potentials, in the homogeneous regime, the cooling shows a universal behaviour when the (inverse) control parameter is used as evolution variable instead of time. The transition to a non-homogeneous regime, as predicted by stability analysis, is affected by both dissipation and potential strength. This can be cast into a phase diagram where the system changes with time, which leaves open many challenges for future research.

Electronic correlation effects and the Coulomb gap at finite temperature.

PubMed

Sandow, B; Gloos, K; Rentzsch, R; Ionov, A N; Schirmacher, W

2001-02-26

We have investigated the effect of the long-range Coulomb interaction on the one-particle excitation spectrum of n-type germanium, using tunneling spectroscopy on mechanically controllable break junctions. At low temperatures, the tunnel conductance shows a minimum at zero bias voltage due to the Coulomb gap. Above 1 K, the gap is filled by thermal excitations. This behavior is reflected in the variable-range hopping resistivity measured on the same samples: up to a few degrees Kelvin the Efros-Shklovskii lnR infinity T(-1/2) law is obeyed, whereas at higher temperatures deviations from this law occur. The type of crossover differs from that considered previously in the literature.

Pair mobility functions for rigid spheres in concentrated colloidal dispersions: Stresslet and straining motion couplings

NASA Astrophysics Data System (ADS)

Su, Yu; Swan, James W.; Zia, Roseanna N.

2017-03-01

Accurate modeling of particle interactions arising from hydrodynamic, entropic, and other microscopic forces is essential to understanding and predicting particle motion and suspension behavior in complex and biological fluids. The long-range nature of hydrodynamic interactions can be particularly challenging to capture. In dilute dispersions, pair-level interactions are sufficient and can be modeled in detail by analytical relations derived by Jeffrey and Onishi [J. Fluid Mech. 139, 261-290 (1984)] and Jeffrey [Phys. Fluids A 4, 16-29 (1992)]. In more concentrated dispersions, analytical modeling of many-body hydrodynamic interactions quickly becomes intractable, leading to the development of simplified models. These include mean-field approaches that smear out particle-scale structure and essentially assume that long-range hydrodynamic interactions are screened by crowding, as particle mobility decays at high concentrations. Toward the development of an accurate and simplified model for the hydrodynamic interactions in concentrated suspensions, we recently computed a set of effective pair of hydrodynamic functions coupling particle motion to a hydrodynamic force and torque at volume fractions up to 50% utilizing accelerated Stokesian dynamics and a fast stochastic sampling technique [Zia et al., J. Chem. Phys. 143, 224901 (2015)]. We showed that the hydrodynamic mobility in suspensions of colloidal spheres is not screened, and the power law decay of the hydrodynamic functions persists at all concentrations studied. In the present work, we extend these mobility functions to include the couplings of particle motion and straining flow to the hydrodynamic stresslet. The couplings computed in these two articles constitute a set of orthogonal coupling functions that can be utilized to compute equilibrium properties in suspensions at arbitrary concentration and are readily applied to solve many-body hydrodynamic interactions analytically.

Sleep quality and diurnal preference in a sample of young adults: associations with 5HTTLPR, PER3, and CLOCK 3111.

PubMed

Barclay, Nicola L; Eley, Thalia C; Mill, Jonathan; Wong, Chloe C Y; Zavos, Helena M S; Archer, Simon N; Gregory, Alice M

2011-09-01

Research investigating associations between specific genes and individual differences with regards to the quality and timing of sleep has primarily focussed on serotonin-related and clock genes. However, there are only a few studies of this type and most of those to date have not considered the possibility of gene-environment interaction. Here, we describe associations between sleep quality and diurnal preference and three functional polymorphisms: 5HTTLPR, PERIOD3, and CLOCK 3111. Furthermore, we assessed whether associations between genotypes and sleep phenotypes were moderated by negative life events-a test of gene-environment interaction. DNA from buccal swabs was collected from 947 individuals [mean age = 20.3 years (SD = 1.77), age range = 18-27 years; 61.8% female] and genotyped for the three polymorphisms. Participants completed the Pittsburgh Sleep Quality Index and the Morningness-Eveningness Questionnaire. There was a significant main effect of 5HTTLPR on sleep quality, indicating that "long-long" homozygotes experienced significantly poorer sleep quality (mean = 6.35, SD = 3.36) than carriers of at least one "short" allele (mean = 5.67, SD = 2.96; β = -0.34, P = 0.005). There were no main effects of 5HTTLPR on diurnal preference; no main effects of PERIOD3 or CLOCK on sleep quality or diurnal preference; and no significant interactions with negative life events. The main effect of the "long" 5HTTLPR allele contradicts previous research, suggesting that perhaps the effects of this gene are heterogeneous in different populations. Failure to replicate previous research in relation to PERIOD3 and CLOCK concurs with previous research suggesting that the effects of these genes are small and may be related to population composition. Copyright © 2011 Wiley-Liss, Inc.

Long-Range Pre-Thermal Time Crystals

NASA Astrophysics Data System (ADS)

Machado, Francisco; Else, Dominic V.; Nayak, Chetan; Yao, Norman

Driven quantum systems have recently enabled the realization of a discrete time crystal - an intrinsically out-of-equilibrium phase of matter that spontaneously breaks time translation symmetry. One strategy to prevent the drive-induced, runaway heating of the time crystal phase is the presence of strong disorder leading to many-body localization. A simpler disorder-less approach is to work in the pre-thermal regime where time crystalline order can persist to long times, before ultimately being destroyed by thermalization. In this talk, we will consider the interplay between long-range interactions, dimensionality, and pre-thermal time-translation symmetry breaking. As an example, we will consider the phase diagram of a 1D long-range pre-thermal time crystal.

Towards Simulating the Transverse Ising Model in a 2D Array of Trapped Ions

NASA Astrophysics Data System (ADS)

Sawyer, Brian

2013-05-01

Two-dimensional Coulomb crystals provide a useful platform for large-scale quantum simulation. Penning traps enable confinement of large numbers of ions (>100) and allow for the tunable-range spin-spin interactions demonstrated in linear ion strings, facilitating simulation of quantum magnetism at a scale that is currently intractable on classical computers. We readily confine hundreds of Doppler laser-cooled 9Be+ within a Penning trap, producing a planar array of ions with self-assembled triangular order. The transverse ``drumhead'' modes of our 2D crystal along with the valence electron spin of Be+ serve as a resource for generating spin-motion and spin-spin entanglement. Applying a spin-dependent optical dipole force (ODF) to the ion array, we perform spectroscopy and thermometry of individual drumhead modes. This ODF also allows us to engineer long-range Ising spin couplings of either ferromagnetic or anti-ferromagnetic character whose approximate power-law scaling with inter-ion distance, d, may be varied continuously from 1 /d0 to 1 /d3. An effective transverse magnetic field is applied via microwave radiation at the ~124-GHz spin-flip frequency, and ground states of the effective Ising Hamiltonian may in principle be prepared adiabatically by slowly decreasing this transverse field in the presence of the induced Ising coupling. Long-range anti-ferromagnetic interactions are of particular interest due to their inherent spin frustration and resulting large, near-degenerate manifold of ground states. We acknowledge support from NIST and the DARPA-OLE program.

Long-range magnetic order and interchain interactions in the S = 2 chain system MnCl 3 (bpy)

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

Fishman, Randy S.; Shinozaki, Shin-ichi; Okutani, Akira

Here,more » a compound with very weakly interacting chains, MnCl 3(bpy), has attracted a great deal of attention as a possible S = 2 Haldane chain. However, long-range magnetic order of the chains prevents the Haldane gap from developing below 11.5 K. Based on a four-sublattice model, a description of the antiferromagnetic resonance (AFMR) spectrum up to frequencies of 1.5 THz and magnetic fields up to 50 T indicates that the interchain coupling is indeed quite small but that the Dzaloshinskii-Moriya interaction produced by broken inversion symmetry is substantial (0.12 meV). In addition, the antiferromagnetic, nearest-neighbor interaction within each chain (3.3 meV) is significantly stronger than previously reported. The excitation spectrum of this S = 2 compound is well described by a 1/S expansion about the classical limit.« less

Long-range magnetic order and interchain interactions in the S = 2 chain system MnCl 3 (bpy)

DOE PAGES

Fishman, Randy S.; Shinozaki, Shin-ichi; Okutani, Akira; ...

2016-09-28

Here,more » a compound with very weakly interacting chains, MnCl 3(bpy), has attracted a great deal of attention as a possible S = 2 Haldane chain. However, long-range magnetic order of the chains prevents the Haldane gap from developing below 11.5 K. Based on a four-sublattice model, a description of the antiferromagnetic resonance (AFMR) spectrum up to frequencies of 1.5 THz and magnetic fields up to 50 T indicates that the interchain coupling is indeed quite small but that the Dzaloshinskii-Moriya interaction produced by broken inversion symmetry is substantial (0.12 meV). In addition, the antiferromagnetic, nearest-neighbor interaction within each chain (3.3 meV) is significantly stronger than previously reported. The excitation spectrum of this S = 2 compound is well described by a 1/S expansion about the classical limit.« less

The origin of and conditions for clustering in fluids with competing interactions

NASA Astrophysics Data System (ADS)

Jadrich, Ryan; Bollinger, Jonathan; Truskett, Thomas

2015-03-01

Fluids with competing short-range attractions and long-range repulsions exhibit a rich phase behavior characterized by intermediate range order (IRO), as quantified via the static structure factor. This phase behavior includes cluster formation depending upon density-controlled packing effects and the magnitude and range of the attractive and repulsive interactions. Such model systems mimic (to zeroth order) screened, charge-stabilized, aqueous colloidal dispersions of, e.g., proteins. We employ molecular dynamics simulations and integral equation theory to elucidate a more fundamental microscopic explanation for IRO-driven clustering. A simple criterion is identified that indicates when dynamic, amorphous clustering emerges in a polydisperse system, namely when the Ornstein-Zernike thermal correlation length in the system exceeds the repulsive potential tail range. Remarkably, this criterion also appears tightly correlated to crystalline cluster formation in a monodisperse system. Our new gauge is compared to another phenomenological condition for clustering which is when the IRO peak magnitude exceeds ~ 2.7. Ramifications of crystalline versus amorphous clustering are discussed and potential ways of using our new measure in experiment are put forward.

Structural studies on serum albumins under green light irradiation.

PubMed

Comorosan, Sorin; Polosan, Silviu; Popescu, Irinel; Ionescu, Elena; Mitrica, Radu; Cristache, Ligia; State, Alina Elena

2010-10-01

This paper presents two new experimental results: the protective effect of green light (GL) on ultraviolet (UV) denaturation of proteins, and the effect of GL on protein macromolecular structures. The protective effect of GL was revealed on two serum albumins, bovine (BSA) and human (HSA), and recorded by electrophoresis, absorption, and circular dichroism spectra. The effect of GL irradiation on protein structure was recorded by using fluorescence spectroscopy and electrophoresis. These new effects were modeled by quantum-chemistry computation using Gaussian 03 W, leading to good fit between theoretical and experimental absorption and circular dichroism spectra. A mechanism for these phenomena is suggested, based on a double-photon absorption process. This nonlinear effect may lead to generation of long-lived Rydberg macromolecular systems, capable of long-range interactions. These newly suggested systems, with macroscopic quantum coherence behaviors, may block the UV denaturation processes.

Role of Hydrophobic Clusters and Long-Range Contact Networks in the Folding of (α/β)8 Barrel Proteins

PubMed Central

Selvaraj, S.; Gromiha, M. Michael

2003-01-01

Analysis on the three dimensional structures of (α/β)8 barrel proteins provides ample light to understand the factors that are responsible for directing and maintaining their common fold. In this work, the hydrophobically enriched clusters are identified in 92% of the considered (α/β)8 barrel proteins. The residue segments with hydrophobic clusters have high thermal stability. Further, these clusters are formed and stabilized through long-range interactions. Specifically, a network of long-range contacts connects adjacent β-strands of the (α/β)8 barrel domain and the hydrophobic clusters. The implications of hydrophobic clusters and long-range networks in providing a feasible common mechanism for the folding of (α/β)8 barrel proteins are proposed. PMID:12609894

Generic Long-Range Interactions Between Passive Bodies in an Active Fluid.

PubMed

Baek, Yongjoo; Solon, Alexandre P; Xu, Xinpeng; Nikola, Nikolai; Kafri, Yariv

2018-02-02

A single nonspherical body placed in an active fluid generates currents via breaking of time-reversal symmetry. We show that, when two or more passive bodies are placed in an active fluid, these currents lead to long-range interactions. Using a multipole expansion, we characterize their leading-order behaviors in terms of single-body properties and show that they decay as a power law with the distance between the bodies, are anisotropic, and do not obey an action-reaction principle. The interactions lead to rich dynamics of the bodies, illustrated by the spontaneous synchronized rotation of pinned nonchiral bodies and the formation of traveling bound pairs. The occurrence of these phenomena depends on tunable properties of the bodies, thus opening new possibilities for self-assembly mediated by active fluids.

Parallelized Stochastic Cutoff Method for Long-Range Interacting Systems

NASA Astrophysics Data System (ADS)

Endo, Eishin; Toga, Yuta; Sasaki, Munetaka

2015-07-01

We present a method of parallelizing the stochastic cutoff (SCO) method, which is a Monte-Carlo method for long-range interacting systems. After interactions are eliminated by the SCO method, we subdivide a lattice into noninteracting interpenetrating sublattices. This subdivision enables us to parallelize the Monte-Carlo calculation in the SCO method. Such subdivision is found by numerically solving the vertex coloring of a graph created by the SCO method. We use an algorithm proposed by Kuhn and Wattenhofer to solve the vertex coloring by parallel computation. This method was applied to a two-dimensional magnetic dipolar system on an L × L square lattice to examine its parallelization efficiency. The result showed that, in the case of L = 2304, the speed of computation increased about 102 times by parallel computation with 288 processors.

Consumer interaction strength may limit the diversifying effect of intraspecific competition: a test in alewife (Alosa pseudoharengus).

PubMed

Jones, Andrew W; Post, David M

2013-06-01

Intraspecific competition is considered a principal driver of dietary variation, but empirical studies provide mixed support for this mechanism. Here we link comparative and experimental work testing the effects of competition and resource availability on the dietary variation of the alewife (Alosa pseudoharengus). The alewife, a consumer with extreme effects on its resources, was specifically utilized to additionally test the idea that strong interactions between a consumer and its resources can diminish the diversifying effect of competition. First, we compared the short- and long-term diet measures of wild populations across a wide range of densities. Second, in a pair of large-scale field mesocosm experiments, we explored the influence of competition and interaction strength on alewife dietary variation. Results from a whole-lake comparison and field experiments indicated that increasing competition was negatively correlated with population dietary variation. Further, altering the strength of the interaction between the alewife and its prey via prey supplementation eliminated this negative relationship. Collectively, our results suggest that competitive interactions may not drive dietary diversification in the alewife and, potentially, in other highly effective consumers. Our results also indicate that further consideration of the strength of species interactions (and the consumer traits that underlie them) would improve our understanding of the link between intraspecific competition and variation.

Local chiral potentials with Δ -intermediate states and the structure of light nuclei

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

Piarulli, M.; Girlanda, L.; Schiavilla, R.

We present fully local versions of the minimally non-local nucleon-nucleon potentials constructed in a previous paper [M. Piarulli et al., Phys. Rev. C 91, 024003 (2015)], and use them in hypersperical-harmonics and quantum Monte Carlo calculations of ground and excited states of 3H, 3He, 4He, 6He, and 6Li nuclei. The long-range part of these local potentials includes oneand two-pion exchange contributions without and with Δ isobars in the intermediate states up to order Q3 (Q denotes generically the low momentum scale) in the chiral expansion, while the short-range part consists of contact interactions up to order Q4. The low-energy constantsmore » multiplying these contact interactions are fitted to the 2013 Granada database in two different ranges of laboratory energies, either 0–125 MeV or 0–200 MeV, and to the deuteron binding energy and nn singlet scattering length. Fits to these data are performed for three models characterized by long- and short-range cutoffs, RL and RS respectively, ranging from (RL,RS) = (1.2, 0.8) fm down to (0.8, 0.6) fm. The long-range (short-range) cutoff regularizes the one- and two-pion exchange (contact) part of the potential.« less

Exchange interaction between the triplet exciton and the localized spin in copper-phthalocyanine

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

Wu, Wei, E-mail: wei.wu@ucl.ac.uk

2014-06-14

Triplet excitonic state in the organic molecule may arise from a singlet excitation and the following inter-system crossing. Especially for a spin-bearing molecule, an exchange interaction between the triplet exciton and the original spin on the molecule can be expected. In this paper, such exchange interaction in copper-phthalocyanine (CuPc, spin-1/2 ) was investigated from first-principles by using density-functional theory within a variety of approximations to the exchange correlation, ranging from local-density approximation to long-range corrected hybrid-exchange functional. The magnitude of the computed exchange interaction is in the order of meV with the minimum value (1.5 meV, ferromagnetic) given by themore » long-range corrected hybrid-exchange functional CAM-B3LYP. This exchange interaction can therefore give rise to a spin coherence with an oscillation period in the order of picoseconds, which is much shorter than the triplet lifetime in CuPc (typically tens of nanoseconds). This implies that it might be possible to manipulate the localized spin on Cu experimentally using optical excitation and inter-system crossing well before the triplet state disappears.« less

Quantum phase transitions in effective spin-ladder models for graphene zigzag nanoribbons

NASA Astrophysics Data System (ADS)

Koop, Cornelie; Wessel, Stefan

2017-10-01

We examine the magnetic correlations in quantum spin models that were derived recently as effective low-energy theories for electronic correlation effects on the edge states of graphene nanoribbons. For this purpose, we employ quantum Monte Carlo simulations to access the large-distance properties, accounting for quantum fluctuations beyond mean-field-theory approaches to edge magnetism. For certain chiral nanoribbons, antiferromagnetic interedge couplings were previously found to induce a gapped quantum disordered ground state of the effective spin model. We find that the extended nature of the intraedge couplings in the effective spin model for zigzag nanoribbons leads to a quantum phase transition at a large, finite value of the interedge coupling. This quantum critical point separates the quantum disordered region from a gapless phase of stable edge magnetism at weak intraedge coupling, which includes the ground states of spin-ladder models for wide zigzag nanoribbons. To study the quantum critical behavior, the effective spin model can be related to a model of two antiferromagnetically coupled Haldane-Shastry spin-half chains with long-ranged ferromagnetic intrachain couplings. The results for the critical exponents are compared also to several recent renormalization-group calculations for related long-ranged interacting quantum systems.

Electronic Structure, Dielectric Response, and Surface Charge Distribution of RGD (1FUV) Peptide

PubMed Central

Adhikari, Puja; Wen, Amy M.; French, Roger H.; Parsegian, V. Adrian; Steinmetz, Nicole F.; Podgornik, Rudolf; Ching, Wai-Yim

2014-01-01

Long and short range molecular interactions govern molecular recognition and self-assembly of biological macromolecules. Microscopic parameters in the theories of these molecular interactions are either phenomenological or need to be calculated within a microscopic theory. We report a unified methodology for the ab initio quantum mechanical (QM) calculation that yields all the microscopic parameters, namely the partial charges as well as the frequency-dependent dielectric response function, that can then be taken as input for macroscopic theories of electrostatic, polar, and van der Waals-London dispersion intermolecular forces. We apply this methodology to obtain the electronic structure of the cyclic tripeptide RGD-4C (1FUV). This ab initio unified methodology yields the relevant parameters entering the long range interactions of biological macromolecules, providing accurate data for the partial charge distribution and the frequency-dependent dielectric response function of this peptide. These microscopic parameters determine the range and strength of the intricate intermolecular interactions between potential docking sites of the RGD-4C ligand and its integrin receptor. PMID:25001596

Tunneling and reflection in unimolecular reaction kinetic energy release distributions

NASA Astrophysics Data System (ADS)

Hansen, K.

2018-02-01

The kinetic energy release distributions in unimolecular reactions is calculated with detailed balance theory, taking into account the tunneling and the reflection coefficient in three different types of transition states; (i) a saddle point corresponding to a standard RRKM-type theory, (ii) an attachment Langevin cross section, and (iii) an absorbing sphere potential at short range, without long range interactions. Corrections are significant in the one dimensional saddle point states. Very light and lightly bound absorbing systems will show measurable effects in decays from the absorbing sphere, whereas the Langevin cross section is essentially unchanged.

Quench field sensitivity of two-particle correlation in a Hubbard model

PubMed Central

Zhang, X. Z.; Lin, S.; Song, Z.

2016-01-01

Short-range interaction can give rise to particle pairing with a short-range correlation, which may be destroyed in the presence of an external field. We study the transition between correlated and uncorrelated particle states in the framework of one- dimensional Hubbard model driven by a field. We show that the long time-scale transfer rate from an initial correlated state to final uncorrelated particle states is sensitive to the quench field strength and exhibits a periodic behavior. This process involves an irreversible energy transfer from the field to particles, leading to a quantum electrothermal effect. PMID:27250080

Long-range corrected density functional through the density matrix expansion based semilocal exchange hole.

PubMed

Patra, Bikash; Jana, Subrata; Samal, Prasanjit

2018-03-28

The exchange hole, which is one of the principal constituents of the density functional formalism, can be used to design accurate range-separated hybrid functionals in association with appropriate correlation. In this regard, the exchange hole derived from the density matrix expansion has gained attention due to its fulfillment of some of the desired exact constraints. Thus, the new long-range corrected density functional proposed here combines the meta generalized gradient approximation level exchange functional designed from the density matrix expansion based exchange hole coupled with the ab initio Hartree-Fock exchange through the range separation of the Coulomb interaction operator using the standard error function technique. Then, in association with the Lee-Yang-Parr correlation functional, the assessment and benchmarking of the above newly constructed range-separated functional with various well-known test sets shows its reasonable performance for a broad range of molecular properties, such as thermochemistry, non-covalent interaction and barrier heights of the chemical reactions.

Analytical Wave Functions for Ultracold Collisions.

NASA Astrophysics Data System (ADS)

Cavagnero, M. J.

1998-05-01

Secular perturbation theory of long-range interactions(M. J. Cavagnero, PRA 50) 2841, (1994). has been generalized to yield accurate wave functions for near threshold processes, including low-energy scattering processes of interest at ultracold temperatures. In particular, solutions of Schrödinger's equation have been obtained for motion in the combined r-6, r-8, and r-10 potentials appropriate for describing an utlracold collision of two neutral ground state atoms. Scattering lengths and effective ranges appropriate to such potentials are readily calculated at distances comparable to the LeRoy radius, where exchange forces can be neglected, thereby eliminating the need to integrate Schrödinger's equation to large internuclear distances. Our method yields accurate base pair solutions well beyond the energy range of effective range theories, making possible the application of multichannel quantum defect theory [MQDT] and R-matrix methods to the study of ultracold collisions.

Calculation of long range forces and their applications in determining gaseous properties

NASA Technical Reports Server (NTRS)

Singh, J. J.

1979-01-01

A discussion of various theoretical and experimental techniques for the calculation of long range interaction between two atomic systems at moderate separation is presented. Some applications of these techniques for obtaining gaseous properties are described. The forces between neutral molecules and metallic surfaces are also discussed and numerical values of heats of adsorption for a number of systems are calculated.

First-order metal-insulator transitions in the extended Hubbard model due to self-consistent screening of the effective interaction

NASA Astrophysics Data System (ADS)

Schüler, M.; van Loon, E. G. C. P.; Katsnelson, M. I.; Wehling, T. O.

2018-04-01

While the Hubbard model is the standard model to study Mott metal-insulator transitions, it is still unclear to what extent it can describe metal-insulator transitions in real solids, where nonlocal Coulomb interactions are always present. By using a variational principle, we clarify this issue for short- and long-range nonlocal Coulomb interactions for half-filled systems on bipartite lattices. We find that repulsive nonlocal interactions generally stabilize the Fermi-liquid regime. The metal-insulator phase boundary is shifted to larger interaction strengths to leading order linearly with nonlocal interactions. Importantly, nonlocal interactions can raise the order of the metal-insulator transition. We present a detailed analysis of how the dimension and geometry of the lattice as well as the temperature determine the critical nonlocal interaction leading to a first-order transition: for systems in more than two dimensions with nonzero density of states at the Fermi energy the critical nonlocal interaction is arbitrarily small; otherwise, it is finite.

Cluster-collision frequency. I. The long-range intercluster potential

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

Amadon, A.S.; Marlow, W.H.

1991-05-15

In recent years, gas-borne atomic and molecular clusters have emerged as subjects of basic physical and chemical interest and are gaining recognition for their importance in numerous applications. To calculate the evolution of the mass distribution of these clusters, their thermal collision rates are required. For computing these collision rates, the long-range interaction energy between clusters is required and is the subject of this paper. Utilizing a formulation of the iterated van der Waals interaction over discrete molecules that can be shown to converge with increasing numbers of atoms to the Lifshitz--van der Waals interaction for condensed matter, we calculatemore » the interaction energy as a function of center-of-mass separation for identical pairs of clusters of 13, 33, and 55 molecules of carbon tetrachloride in icosahedral and dodecahedral configurations. Two different relative orientations are chosen for each pair of clusters, and the energies are compared with energies calculated from the standard formula for continuum matter derived by summing over pair interactions with the Hamaker constant calculated according to Lifshitz theory. The results of these calculations give long-range interaction energies that assume typical adhesion-type values at cluster contact, unlike the unbounded results for the Lifshitz-Hamaker model. The relative difference between the discrete molecular energies and the continuum energies vanishes for {ital r}{sup *}{approx}2, where {ital r}{sup *} is the center-of-mass separation distance in units of cluster diameter. For larger separations, the relative difference changes sign, showing a value of approximately 15%, with the difference diminishing for increasing-sized clusters.« less

Vertical Phase Segregation Induced by Dipolar Interactions in Planar Polymer Brushes

DOE PAGES

Mahalik, Jyoti P.; Sumpter, Bobby G.; Kumar, Rajeev

2016-09-13

In this paper, we present a generalized theory for studying structural properties of a planar dipolar polymer brush immersed in a polar solvent. We show that an explicit treatment of the dipolar interactions yields a macroscopic concentration dependent effective “chi” (the Flory–Huggins-like interaction) parameter. Furthermore, it is shown that the concentration dependent chi parameter promotes phase segregation in polymer solutions and brushes so that the polymer-poor phase consists of a finite/nonzero polymer concentration. Such a destabilization of the homogeneous phase by the dipolar interactions appears as vertical phase segregation in a planar polymer brush. In a vertically phase segregated polymermore » brush, the polymer-rich phase near the grafting surface coexists with the polymer-poor phase at the other end. Predictions of the theory are directly compared with prior reported experimental results for dipolar polymers in polar solvents. Excellent agreements with the experimental results are found, hinting that the dipolar interactions play a significant role in vertical phase segregation of planar polymer brushes. We also compare our field theoretical approach with the two-state and other models invoking ad hoc concentration dependence of the chi parameter. Interplay between the short-ranged excluded volume interactions and long-ranged dipolar interactions is shown to play an important role in affecting the vertical phase separation. Finally, effects of mismatch between the dipole moments of the polymer segments and the solvent molecules are investigated in detail.« less

Phantom energy mediates a long-range repulsive force.

PubMed

Amendola, Luca

2004-10-29

Scalar field models with nonstandard kinetic terms have been proposed in the context of k inflation, of Born-Infeld Lagrangians, of phantom energy and, more in general, of low-energy string theory. In general, scalar fields are expected to couple to matter inducing a new interaction. In this Letter I derive the cosmological perturbation equations and the Yukawa correction to gravity for such general models. I find three interesting results: first, when the field behaves as phantom energy (equation of state less than -1), then the coupling strength is negative, inducing a long-range repulsive force; second, the dark-energy field might cluster on astrophysical scales; third, applying the formalism to a Brans-Dicke theory with a general kinetic term it is shown that its Newtonian effects depend on a single parameter that generalizes the Brans-Dicke constant.

Fit Point-Wise AB Initio Calculation Potential Energies to a Multi-Dimension Long-Range Model

NASA Astrophysics Data System (ADS)

Zhai, Yu; Li, Hui; Le Roy, Robert J.

2016-06-01

A potential energy surface (PES) is a fundamental tool and source of understanding for theoretical spectroscopy and for dynamical simulations. Making correct assignments for high-resolution rovibrational spectra of floppy polyatomic and van der Waals molecules often relies heavily on predictions generated from a high quality ab initio potential energy surface. Moreover, having an effective analytic model to represent such surfaces can be as important as the ab initio results themselves. For the one-dimensional potentials of diatomic molecules, the most successful such model to date is arguably the ``Morse/Long-Range'' (MLR) function developed by R. J. Le Roy and coworkers. It is very flexible, is everywhere differentiable to all orders. It incorporates correct predicted long-range behaviour, extrapolates sensibly at both large and small distances, and two of its defining parameters are always the physically meaningful well depth {D}_e and equilibrium distance r_e. Extensions of this model, called the Multi-Dimension Morse/Long-Range (MD-MLR) function, linear molecule-linear molecule systems and atom-non-linear molecule system. have been applied successfully to atom-plus-linear molecule, linear molecule-linear molecule and atom-non-linear molecule systems. However, there are several technical challenges faced in modelling the interactions of general molecule-molecule systems, such as the absence of radial minima for some relative alignments, difficulties in fitting short-range potential energies, and challenges in determining relative-orientation dependent long-range coefficients. This talk will illustrate some of these challenges and describe our ongoing work in addressing them. Mol. Phys. 105, 663 (2007); J. Chem. Phys. 131, 204309 (2009); Mol. Phys. 109, 435 (2011). Phys. Chem. Chem. Phys. 10, 4128 (2008); J. Chem. Phys. 130, 144305 (2009) J. Chem. Phys. 132, 214309 (2010) J. Chem. Phys. 140, 214309 (2010)

Modeling the Interaction between AFM Tips and Pinned Surface Nanobubbles.

PubMed

Guo, Zhenjiang; Liu, Yawei; Xiao, Qianxiang; Schönherr, Holger; Zhang, Xianren

2016-01-26

Although the morphology of surface nanobubbles has been studied widely with different AFM modes, AFM images may not reflect the real shapes of the nanobubbles due to AFM tip-nanobubble interactions. In addition, the interplay between surface nanobubble deformation and induced capillary force has not been well understood in this context. In our work we used constraint lattice density functional theory to investigate the interaction between AFM tips and pinned surface nanobubbles systematically, especially concentrating on the effects of tip hydrophilicity and shape. For a hydrophilic tip contacting a nanobubble, its hydrophilic nature facilitates its departure from the bubble surface, displaying a weak and intermediate-range attraction. However, when the tip squeezes the nanobubble during the approach process, the nanobubble shows an elastic effect that prevents the tip from penetrating the bubble, leading to a strong nanobubble deformation and repulsive interactions. On the contrary, a hydrophobic tip can easily pierce the vapor-liquid interface of the nanobubble during the approach process, leading to the disappearance of the repulsive force. In the retraction process, however, the adhesion between the tip and the nanobubble leads to a much stronger lengthening effect on nanobubble deformation and a strong long-range attractive force. The trends of force evolution from our simulations agree qualitatively well with recent experimental AFM observations. This favorable agreement demonstrates that our model catches the main intergradient of tip-nanobubble interactions for pinned surface nanobubbles and may therefore provide important insight into how to design minimally invasive AFM experiments.

Lipid-Based Passivation in Nanofluidics

PubMed Central

2012-01-01

Stretching DNA in nanochannels is a useful tool for direct, visual studies of genomic DNA at the single molecule level. To facilitate the study of the interaction of linear DNA with proteins in nanochannels, we have implemented a highly effective passivation scheme based on lipid bilayers. We demonstrate virtually complete long-term passivation of nanochannel surfaces to a range of relevant reagents, including streptavidin-coated quantum dots, RecA proteins, and RecA–DNA complexes. We show that the performance of the lipid bilayer is significantly better than that of standard bovine serum albumin-based passivation. Finally, we show how the passivated devices allow us to monitor single DNA cleavage events during enzymatic degradation by DNase I. We expect that our approach will open up for detailed, systematic studies of a wide range of protein–DNA interactions with high spatial and temporal resolution. PMID:22432814

Velocity selection in a Doppler-broadened ensemble of atoms interacting with a monochromatic laser beam

NASA Astrophysics Data System (ADS)

Hughes, Ifan G.

2018-03-01

There is extensive use of monochromatic lasers to select atoms with a narrow range of velocities in many atomic physics experiments. For the commonplace situation of the inhomogeneous Doppler-broadened (Gaussian) linewidth exceeding the homogeneous (Lorentzian) natural linewidth by typically two orders of magnitude, a substantial narrowing of the velocity class of atoms interacting with the light can be achieved. However, this is not always the case, and here we show that for a certain parameter regime there is essentially no selection - all of the atoms interact with the light in accordance with the velocity probability density. An explanation of this effect is provided, emphasizing the importance of the long tail of the constituent Lorentzian distribution in a Voigt profile.

Evaluating the potential energy landscape over single molecules at room temperature with lateral force microscopy

NASA Astrophysics Data System (ADS)

Weymouth, Alfred J.; Riegel, Elisabeth; Matencio, Sonia; Giessibl, Franz J.

2018-04-01

One of the challenges of AFM, in contrast to STM, is that the measured signal includes both long-range and short-range components. The most accurate method for removing long-range components is to measure both on and off an adsorbate and to subtract the difference. This on-off method is challenging at room temperature due to thermal drift. By moving to a non-contact scheme in which the lateral component of the force interaction is probed, the measurement is dominated by short-range interactions. We use frequency-modulation lateral force microscopy to measure individual PTCDA molecules adsorbed on Ag/Si(111)-( √{3 }×√{3 } ). By fitting the data to a model potential, we can extract the depth and width of the potential. When the tip is closer to the sample, a repulsive feature can be observed in the data.

Linear response theory for long-range interacting systems in quasistationary states.

PubMed

Patelli, Aurelio; Gupta, Shamik; Nardini, Cesare; Ruffo, Stefano

2012-02-01

Long-range interacting systems, while relaxing to equilibrium, often get trapped in long-lived quasistationary states which have lifetimes that diverge with the system size. In this work, we address the question of how a long-range system in a quasistationary state (QSS) responds to an external perturbation. We consider a long-range system that evolves under deterministic Hamilton dynamics. The perturbation is taken to couple to the canonical coordinates of the individual constituents. Our study is based on analyzing the Vlasov equation for the single-particle phase-space distribution. The QSS represents a stable stationary solution of the Vlasov equation in the absence of the external perturbation. In the presence of small perturbation, we linearize the perturbed Vlasov equation about the QSS to obtain a formal expression for the response observed in a single-particle dynamical quantity. For a QSS that is homogeneous in the coordinate, we obtain an explicit formula for the response. We apply our analysis to a paradigmatic model, the Hamiltonian mean-field model, which involves particles moving on a circle under Hamiltonian dynamics. Our prediction for the response of three representative QSSs in this model (the water-bag QSS, the Fermi-Dirac QSS, and the Gaussian QSS) is found to be in good agreement with N-particle simulations for large N. We also show the long-time relaxation of the water-bag QSS to the Boltzmann-Gibbs equilibrium state. © 2012 American Physical Society

Pressure induced structural phase transition in IB transition metal nitrides compounds

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

Soni, Shubhangi; Kaurav, Netram, E-mail: netramkaurav@yahoo.co.uk; Jain, A.

2015-06-24

Transition metal mononitrides are known as refractory compounds, and they have, relatively, high hardness, brittleness, melting point, and superconducting transition temperature, and they also have interesting optical, electronic, catalytic, and magnetic properties. Evolution of structural properties would be an important step towards realizing the potential technological scenario of this material of class. In the present study, an effective interionic interaction potential (EIOP) is developed to investigate the pressure induced phase transitions in IB transition metal nitrides TMN [TM = Cu, Ag, and Au] compounds. The long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbormore » ions within the Hafemeister and Flygare approach with modified ionic charge are properly incorporated in the EIOP. The vdW coefficients are computed following the Slater-Kirkwood variational method, as both the ions are polarizable. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the reported data.« less

Quasi-molecular bosonic complexes-a pathway to SQUID with controlled sensitivity

NASA Astrophysics Data System (ADS)

Safavi-Naini, Arghavan; Capogrosso-Sansone, Barbara; Kuklov, Anatoly; Penna, Vittorio

2016-02-01

Recent experimental advances in realizing degenerate quantum dipolar gases in optical lattices and the flexibility of experimental setups in attaining various geometries offer the opportunity to explore exotic quantum many-body phases stabilized by anisotropic, long-range dipolar interaction. Moreover, the unprecedented control over the various physical properties of these systems, ranging from the quantum statistics of the particles, to the inter-particle interactions, allow one to engineer novel devices. In this paper, we consider dipolar bosons trapped in a stack of one-dimensional optical lattice layers, previously studied in (Safavi-Naini et al 2014 Phys. Rev. A 90 043604). Building on our prior results, we provide a description of the quantum phases stabilized in this system which include composite superfluids (CSFs), solids, and supercounterfluids, most of which are found to be threshold-less with respect to the dipolar interaction strength. We also demonstrate the effect of enhanced sensitivity to rotations of a SQUID-type device made of two CSF trapped in a ring-shaped optical lattice layer with weak links.

Theoretical analysis of the structural phase transformation from B3 to B1 in BeO under high pressure

NASA Astrophysics Data System (ADS)

Jain, Arvind; Verma, Saligram; Nagarch, R. K.; Shah, S.; Kaurav, Netram

2018-05-01

We have performed the phase transformation and elastic properties of BeO at high pressure by formulating effective interionic interaction potential. The elastic constants, including the long-range Coulomb and van der Waals (vdW) interactions and the short-range repulsive interaction of up to second-neighbor ions within the Hafemeister and Flygare approach, are derived. Assuming that both the ions are polarizable, we employed the Slater-Kirkwood variational method to estimate the vdW coefficients, a structural phase transition (Pt) from ZnS structure (B3) to NaCl structure (B1) at 108 GPa has been predicted for BeO. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the theoretical data. The variations of elastic constants with pressure follow a systematic trend identical to that observed in others compounds of ZnS type structure family.

Interactions Between Air Pollution and Obesity on Blood Pressure and Hypertension in Chinese Children.

PubMed

Dong, Guang-Hui; Wang, Jing; Zeng, Xiao-Wen; Chen, Lihua; Qin, Xiao-Di; Zhou, Yang; Li, Meng; Yang, Mingan; Zhao, Yang; Ren, Wan-Hui; Hu, Qian-Sheng

2015-09-01

Little information exists regarding the effect of interaction of obesity and long-term air pollution exposure on children's blood pressure and hypertension in areas with high levels of air pollution. The aim of this study is to assess effect modification by obesity on the association between exposure and blood pressure in Chinese children. We studied 9,354 Chinese children, ages 5-17 years old, from 24 elementary schools and 24 middle schools in the Seven Northeastern Cities during 2012-2013. Four-year average concentrations of particles with an aerodynamic diameter ≤10 µm (PM10), sulfur dioxide, nitrogen dioxides, and ozone (O3) were measured at the monitoring stations in the 24 districts. We used generalized additive models and two-level logistic regression models to examine the health effects. Consistent interactions were found between exposure and obesity on blood pressure and hypertension. The association between exposure and hypertension was consistently larger for overweight/obese children than for children with normal-weight, with odds ratios for hypertension ranging from 1.16 per 46.3μg/m for O3 (95% confidence interval [CI] = 1.12, 1.20) to 2.91 per 30.6μg/m for PM10 (95% CI = 2.32, 3.64), and estimated increases in mean systolic and diastolic blood pressure ranging from 0.57 mmHg (95% CI = 0.36, 0.78) and 0.63 mmHg (95% CI = 0.46, 0.81) per 46.3 μg/m for O3 to 4.04 mmHg (95% CI = 3.00, 5.09) and 2.02 mmHg (95% CI = 1.14, 2.89) per 23.4 μg/m for sulfur dioxide. Obesity amplifies the association of long-term air pollution exposure with blood pressure and hypertension in Chinese children.

Dynamics of exciton transfer in coupled polymer chains.

PubMed

Zhang, Y L; Liu, X J; Sun, Z; An, Z

2013-05-07

The dynamics of singlet and triplet exciton transfer in coupled polymer chains are investigated within the Su-Schrieffer-Heeger+Pariser-Parr-Pople model including both electron-phonon (e-p) coupling and electron-electron (e-e) interactions, using a multi-configurational time-dependent Hartree-Fock dynamic method. In order to explain the processes involved, the effects of on-site and long-range e-e interactions on the locality of the singlet and triplet excitons are first investigated on an isolated chain. It is found that the locality of the singlet exciton decreases, while the locality of the triplet exciton increases with an increase in the on-site e-e interactions. On the other hand, an increase in the long-range e-e interaction results in a more localized singlet exciton and triplet exciton. In coupled polymer chains, we then quantitatively show the yields of singlet and triplet exciton transfer products under the same interchain coupling. It is found that the yield of singlet interchain excitons is much higher than that of triplet interchain excitons, that is to say, singlet exciton transfer is significantly easier than that for triplet excitons. This results from the fact that the singlet exciton is more delocalized than the triplet exciton. In addition, hopping of electrons with opposite spins between the coupled chains can facilitate the transfer of singlet excitons. The results are of great significance for understanding the photoelectric conversion process and developing high-power organic optoelectronic applications.

The influence of interspecific interactions on species range expansion rates

USGS Publications Warehouse

Svenning, Jens-Christian; Gravel, Dominique; Holt, Robert D.; Schurr, Frank M.; Thuiller, Wilfried; Münkemüller, Tamara; Schiffers, Katja H.; Dullinger, Stefan; Edwards, Thomas C.; Hickler, Thomas; Higgins, Steven I.; Nabel, Julia E.M.S.; Pagel, Jörn; Normand, Signe

2014-01-01

Ongoing and predicted global change makes understanding and predicting species’ range shifts an urgent scientific priority. Here, we provide a synthetic perspective on the so far poorly understood effects of interspecific interactions on range expansion rates. We present theoretical foundations for how interspecific interactions may modulate range expansion rates, consider examples from empirical studies of biological invasions and natural range expansions as well as process-based simulations, and discuss how interspecific interactions can be more broadly represented in process-based, spatiotemporally explicit range forecasts. Theory tells us that interspecific interactions affect expansion rates via alteration of local population growth rates and spatial displacement rates, but also via effects on other demographic parameters. The best empirical evidence for interspecific effects on expansion rates comes from studies of biological invasions. Notably, invasion studies indicate that competitive dominance and release from specialized enemies can enhance expansion rates. Studies of natural range expansions especially point to the potential for competition from resident species to reduce expansion rates. Overall, it is clear that interspecific interactions may have important consequences for range dynamics, but also that their effects have received too little attention to robustly generalize on their importance. We then discuss how interspecific interactions effects can be more widely incorporated in dynamic modeling of range expansions. Importantly, models must describe spatiotemporal variation in both local population dynamics and dispersal. Finally, we derive the following guidelines for when it is particularly important to explicitly represent interspecific interactions in dynamic range expansion forecasts: if most interacting species show correlated spatial or temporal trends in their effects on the target species, if the number of interacting species is low, and if the abundance of one or more strongly interacting species is not closely linked to the abundance of the target species.

The influence of interspecific interactions on species range expansion rates.

PubMed

Svenning, Jens-Christian; Gravel, Dominique; Holt, Robert D; Schurr, Frank M; Thuiller, Wilfried; Münkemüller, Tamara; Schiffers, Katja H; Dullinger, Stefan; Edwards, Thomas C; Hickler, Thomas; Higgins, Steven I; Nabel, Julia E M S; Pagel, Jörn; Normand, Signe

2014-12-01

Ongoing and predicted global change makes understanding and predicting species' range shifts an urgent scientific priority. Here, we provide a synthetic perspective on the so far poorly understood effects of interspecific interactions on range expansion rates. We present theoretical foundations for how interspecific interactions may modulate range expansion rates, consider examples from empirical studies of biological invasions and natural range expansions as well as process-based simulations, and discuss how interspecific interactions can be more broadly represented in process-based, spatiotemporally explicit range forecasts. Theory tells us that interspecific interactions affect expansion rates via alteration of local population growth rates and spatial displacement rates, but also via effects on other demographic parameters. The best empirical evidence for interspecific effects on expansion rates comes from studies of biological invasions. Notably, invasion studies indicate that competitive dominance and release from specialized enemies can enhance expansion rates. Studies of natural range expansions especially point to the potential for competition from resident species to reduce expansion rates. Overall, it is clear that interspecific interactions may have important consequences for range dynamics, but also that their effects have received too little attention to robustly generalize on their importance. We then discuss how interspecific interactions effects can be more widely incorporated in dynamic modeling of range expansions. Importantly, models must describe spatiotemporal variation in both local population dynamics and dispersal. Finally, we derive the following guidelines for when it is particularly important to explicitly represent interspecific interactions in dynamic range expansion forecasts: if most interacting species show correlated spatial or temporal trends in their effects on the target species, if the number of interacting species is low, and if the abundance of one or more strongly interacting species is not closely linked to the abundance of the target species.

The influence of interspecific interactions on species range expansion rates

PubMed Central

Svenning, Jens-Christian; Gravel, Dominique; Holt, Robert D.; Schurr, Frank M.; Thuiller, Wilfried; Münkemüller, Tamara; Schiffers, Katja H.; Dullinger, Stefan; Edwards, Thomas C.; Hickler, Thomas; Higgins, Steven I.; Nabel, Julia E. M. S.; Pagel, Jörn; Normand, Signe

2014-01-01

Ongoing and predicted global change makes understanding and predicting species’ range shifts an urgent scientific priority. Here, we provide a synthetic perspective on the so far poorly understood effects of interspecific interactions on range expansion rates. We present theoretical foundations for how interspecific interactions may modulate range expansion rates, consider examples from empirical studies of biological invasions and natural range expansions as well as process-based simulations, and discuss how interspecific interactions can be more broadly represented in process-based, spatiotemporally explicit range forecasts. Theory tells us that interspecific interactions affect expansion rates via alteration of local population growth rates and spatial displacement rates, but also via effects on other demographic parameters. The best empirical evidence for interspecific effects on expansion rates comes from studies of biological invasions. Notably, invasion studies indicate that competitive dominance and release from specialized enemies can enhance expansion rates. Studies of natural range expansions especially point to the potential for competition from resident species to reduce expansion rates. Overall, it is clear that interspecific interactions may have important consequences for range dynamics, but also that their effects have received too little attention to robustly generalize on their importance. We then discuss how interspecific interactions effects can be more widely incorporated in dynamic modeling of range expansions. Importantly, models must describe spatiotemporal variation in both local population dynamics and dispersal. Finally, we derive the following guidelines for when it is particularly important to explicitly represent interspecific interactions in dynamic range expansion forecasts: if most interacting species show correlated spatial or temporal trends in their effects on the target species, if the number of interacting species is low, and if the abundance of one or more strongly interacting species is not closely linked to the abundance of the target species. PMID:25722537

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

Endres, Michael G.; Shindler, Andrea; Tiburzi, Brian C.

The commonly adopted approach for including electromagnetic interactions in lattice QCD simulations relies on using finite volume as the infrared regularization for QED. The long-range nature of the electromagnetic interaction, however, implies that physical quantities are susceptible to power-law finite volume corrections, which must be removed by performing costly simulations at multiple lattice volumes, followed by an extrapolation to the infinite volume limit. In this work, we introduce a photon mass as an alternative means for gaining control over infrared effects associated with electromagnetic interactions. We present findings for hadron mass shifts due to electromagnetic interactions (i.e., for the proton,more » neutron, charged and neutral kaon) and corresponding mass splittings, and compare the results with those obtained from conventional QCD+QED calculations. Results are reported for numerical studies of three flavor electroquenched QCD using ensembles corresponding to 800 MeV pions, ensuring that the only appreciable volume corrections arise from QED effects. The calculations are performed with three lattice volumes with spatial extents ranging from 3.4 - 6.7 fm. As a result, we find that for equal computing time (not including the generation of the lattice configurations), the electromagnetic mass shifts can be extracted from computations on a single (our smallest) lattice volume with comparable or better precision than the conventional approach.« less

Massive photons: An infrared regularization scheme for lattice QCD + QED

DOE PAGES

Endres, Michael G.; Shindler, Andrea; Tiburzi, Brian C.; ...

2016-08-10

The commonly adopted approach for including electromagnetic interactions in lattice QCD simulations relies on using finite volume as the infrared regularization for QED. The long-range nature of the electromagnetic interaction, however, implies that physical quantities are susceptible to power-law finite volume corrections, which must be removed by performing costly simulations at multiple lattice volumes, followed by an extrapolation to the infinite volume limit. In this work, we introduce a photon mass as an alternative means for gaining control over infrared effects associated with electromagnetic interactions. We present findings for hadron mass shifts due to electromagnetic interactions (i.e., for the proton,more » neutron, charged and neutral kaon) and corresponding mass splittings, and compare the results with those obtained from conventional QCD+QED calculations. Results are reported for numerical studies of three flavor electroquenched QCD using ensembles corresponding to 800 MeV pions, ensuring that the only appreciable volume corrections arise from QED effects. The calculations are performed with three lattice volumes with spatial extents ranging from 3.4 - 6.7 fm. As a result, we find that for equal computing time (not including the generation of the lattice configurations), the electromagnetic mass shifts can be extracted from computations on a single (our smallest) lattice volume with comparable or better precision than the conventional approach.« less

Tuning antiferromagnetic exchange interaction for spontaneous exchange bias in MnNiSnSi system

NASA Astrophysics Data System (ADS)

Jia, Liyun; Shen, Jianlei; Li, Mengmeng; Wang, Xi; Ma, Li; Zhen, Congmian; Hou, Denglu; Liu, Enke; Wang, Wenhong; Wu, Guangheng

2017-12-01

Based on almost all the data from the literature on spontaneous exchange bias (SEB), it is expected that the system will show SEB if it meets two conditions simultaneously: (i) there are the coexistence and competition of antiferromagnetic (AFM) and ferromagnetic (FM) interactions and (ii) AFM interaction should dominate but not be too strong in this competition. In order to verify this view, a systematic study on SEB has been performed in this work. Mn50Ni40Sn10 with strong FM interaction and without SEB is chosen as the mother composition, and the negative chemical pressure is introduced by the substitution of Sn by Si to enhance AFM interaction. It is found that a long-range FM ordering window is closed, and a long-range AFM ordering window is opened. As a result, SEB is triggered and a continuous tuning of the spontaneous exchange bias field (HSEB) from 0 Oe to 1300 Oe has been realized in a Mn50Ni40Sn10-xSix system by the enhanced AFM interaction.

Dynamic simulation of concentrated macromolecular solutions with screened long-range hydrodynamic interactions: Algorithm and limitations

PubMed Central

Ando, Tadashi; Chow, Edmond; Skolnick, Jeffrey

2013-01-01

Hydrodynamic interactions exert a critical effect on the dynamics of macromolecules. As the concentration of macromolecules increases, by analogy to the behavior of semidilute polymer solutions or the flow in porous media, one might expect hydrodynamic screening to occur. Hydrodynamic screening would have implications both for the understanding of macromolecular dynamics as well as practical implications for the simulation of concentrated macromolecular solutions, e.g., in cells. Stokesian dynamics (SD) is one of the most accurate methods for simulating the motions of N particles suspended in a viscous fluid at low Reynolds number, in that it considers both far-field and near-field hydrodynamic interactions. This algorithm traditionally involves an O(N3) operation to compute Brownian forces at each time step, although asymptotically faster but more complex SD methods are now available. Motivated by the idea of hydrodynamic screening, the far-field part of the hydrodynamic matrix in SD may be approximated by a diagonal matrix, which is equivalent to assuming that long range hydrodynamic interactions are completely screened. This approximation allows sparse matrix methods to be used, which can reduce the apparent computational scaling to O(N). Previously there were several simulation studies using this approximation for monodisperse suspensions. Here, we employ newly designed preconditioned iterative methods for both the computation of Brownian forces and the solution of linear systems, and consider the validity of this approximation in polydisperse suspensions. We evaluate the accuracy of the diagonal approximation method using an intracellular-like suspension. The diffusivities of particles obtained with this approximation are close to those with the original method. However, this approximation underestimates intermolecular correlated motions, which is a trade-off between accuracy and computing efficiency. The new method makes it possible to perform large-scale and long-time simulation with an approximate accounting of hydrodynamic interactions. PMID:24089734

Quantum Effects in Cation Interactions with First and Second Coordination Shell Ligands in Metalloproteins

PubMed Central

2015-01-01

Despite decades of investigations, the principal mechanisms responsible for the high affinity and specificity of proteins for key physiological cations K+, Na+, and Ca2+ remain a hotly debated topic. At the core of the debate is an apparent need (or lack thereof) for an accurate description of the electrostatic response of the charge distribution in a protein to the binding of an ion. These effects range from partial electronic polarization of the directly ligating atoms to long-range effects related to partial charge transfer and electronic delocalization effects. While accurate modeling of cation recognition by metalloproteins warrants the use of quantum-mechanics (QM) calculations, the most popular approximations used in major biomolecular simulation packages rely on the implicit modeling of electronic polarization effects. That is, high-level QM computations for ion binding to proteins are desirable, but they are often unfeasible, because of the large size of the reactive-site models and the need to sample conformational space exhaustively at finite temperature. Several solutions to this challenge have been proposed in the field, ranging from the recently developed Drude polarizable force-field for simulations of metalloproteins to approximate tight-binding density functional theory (DFTB). To delineate the usefulness of different approximations, we examined the accuracy of three recent and commonly used theoretical models and numerical algorithms, namely, CHARMM C36, the latest developed Drude polarizable force fields, and DFTB3 with the latest 3OB parameters. We performed MD simulations for 30 cation-selective proteins with high-resolution X-ray structures to create ensembles of structures for analysis with different levels of theory, e.g., additive and polarizable force fields, DFTB3, and DFT. The results from DFT computations were used to benchmark CHARMM C36, Drude, and DFTB3 performance. The explicit modeling of quantum effects unveils the key electrostatic properties of the protein sites and the importance of specific ion-protein interactions. One of the most interesting findings is that secondary coordination shells of proteins are noticeably perturbed in a cation-dependent manner, showing significant delocalization and long-range effects of charge transfer and polarization upon binding Ca2+. PMID:26574284

Higgs enhancement for the dark matter relic density

NASA Astrophysics Data System (ADS)

Harz, Julia; Petraki, Kalliopi

2018-04-01

We consider the long-range effect of the Higgs on the density of thermal-relic dark matter. While the electroweak gauge boson and gluon exchange have been previously studied, the Higgs is typically thought to mediate only contact interactions. We show that the Sommerfeld enhancement due to a 125 GeV Higgs can deplete TeV-scale dark matter significantly and describe how the interplay between the Higgs and other mediators influences this effect. We discuss the importance of the Higgs enhancement in the minimal supersymmetric standard model and its implications for experiments.

Chemical effects in ion mixing of a ternary system (metal-SiO2)

NASA Technical Reports Server (NTRS)

Banwell, T.; Nicolet, M.-A.; Sands, T.; Grunthaner, P. J.

1987-01-01

The mixing of Ti, Cr, and Ni thin films with SiO2 by low-temperature (- 196-25 C) irradiation with 290 keV Xe has been investigated. Comparison of the morphology of the intermixed region and the dose dependences of net metal transport into SiO2 reveals that long range motion and phase formation probably occur as separate and sequential processes. Kinetic limitations suppress chemical effects in these systems during the initial transport process. Chemical interactions influence the subsequent phase formation.

Rapid Long-Range Disynaptic Inhibition Explains the Formation of Cortical Orientation Maps

PubMed Central

Antolík, Ján

2017-01-01

Competitive interactions are believed to underlie many types of cortical processing, ranging from memory formation, attention and development of cortical functional organization (e.g., development of orientation maps in primary visual cortex). In the latter case, the competitive interactions happen along the cortical surface, with local populations of neurons reinforcing each other, while competing with those displaced more distally. This specific configuration of lateral interactions is however in stark contrast with the known properties of the anatomical substrate, i.e., excitatory connections (mediating reinforcement) having longer reach than inhibitory ones (mediating competition). No satisfactory biologically plausible resolution of this conflict between anatomical measures, and assumed cortical function has been proposed. Recently a specific pattern of delays between different types of neurons in cat cortex has been discovered, where direct mono-synaptic excitation has approximately the same delay, as the combined delays of the disynaptic inhibitory interactions between excitatory neurons (i.e., the sum of delays from excitatory to inhibitory and from inhibitory to excitatory neurons). Here we show that this specific pattern of delays represents a biologically plausible explanation for how short-range inhibition can support competitive interactions that underlie the development of orientation maps in primary visual cortex. We demonstrate this statement analytically under simplifying conditions, and subsequently show using network simulations that development of orientation maps is preserved when long-range excitation, direct inhibitory to inhibitory interactions, and moderate inequality in the delays between excitatory and inhibitory pathways is added. PMID:28408869

Short-Time Glassy Dynamics in Viscous Protein Solutions with Competing Interactions

DOE PAGES

Godfrin, P. Douglas; Hudson, Steven; Hong, Kunlun; ...

2015-11-24

Although there have been numerous investigations of the glass transition for colloidal dispersions with only a short-ranged attraction, less is understood for systems interacting with a long-ranged repulsion in addition to this attraction, which is ubiquitous in aqueous protein solutions at low ionic strength. Highly puri ed concentrated lysozyme solutions are used as a model system and investigated over a large range of protein concentrations at very low ionic strength. Newtonian liquid behavior is observed at all concentrations, even up to 480 mg/mL, where the zero shear viscosity increases by more than three orders of magnitude with increasing concentration. Remarkably,more » despite this macroscopic liquid-like behavior, the measurements of the dynamics in the short-time limit shows features typical of glassy colloidal systems. Investigation of the inter-protein structure indicates that the reduced short-time mobility of the protein is caused by localized regions of high density within a heterogeneous density distribution. This structural heterogeneity occurs on intermediate range length scale, driven by the competing potential features, and is distinct from commonly studied colloidal gel systems in which a heterogeneous density distribution tends to extend to the whole system. The presence of long-ranged repulsion also allows for more mobility over large length and long time scales resulting in the macroscopic relaxation of the structure. The experimental results provide evidence for the need to explicitly include intermediate range order in theories for the macroscopic properties of protein solutions interacting via competing potential features.« less

Short-time dynamics of lysozyme solutions with competing short-range attraction and long-range repulsion: Experiment and theory

NASA Astrophysics Data System (ADS)

Riest, Jonas; Nägele, Gerhard; Liu, Yun; Wagner, Norman J.; Godfrin, P. Douglas

2018-02-01

Recently, atypical static features of microstructural ordering in low-salinity lysozyme protein solutions have been extensively explored experimentally and explained theoretically based on a short-range attractive plus long-range repulsive (SALR) interaction potential. However, the protein dynamics and the relationship to the atypical SALR structure remain to be demonstrated. Here, the applicability of semi-analytic theoretical methods predicting diffusion properties and viscosity in isotropic particle suspensions to low-salinity lysozyme protein solutions is tested. Using the interaction potential parameters previously obtained from static structure factor measurements, our results of Monte Carlo simulations representing seven experimental lysoyzme samples indicate that they exist either in dispersed fluid or random percolated states. The self-consistent Zerah-Hansen scheme is used to describe the static structure factor, S(q), which is the input to our calculation schemes for the short-time hydrodynamic function, H(q), and the zero-frequency viscosity η. The schemes account for hydrodynamic interactions included on an approximate level. Theoretical predictions for H(q) as a function of the wavenumber q quantitatively agree with experimental results at small protein concentrations obtained using neutron spin echo measurements. At higher concentrations, qualitative agreement is preserved although the calculated hydrodynamic functions are overestimated. We attribute the differences for higher concentrations and lower temperatures to translational-rotational diffusion coupling induced by the shape and interaction anisotropy of particles and clusters, patchiness of the lysozyme particle surfaces, and the intra-cluster dynamics, features not included in our simple globular particle model. The theoretical results for the solution viscosity, η, are in qualitative agreement with our experimental data even at higher concentrations. We demonstrate that semi-quantitative predictions of diffusion properties and viscosity of solutions of globular proteins are possible given only the equilibrium structure factor of proteins. Furthermore, we explore the effects of changing the attraction strength on H(q) and η.

Combined effects of climate, predation, and density dependence on Greater and Lesser Scaup population dynamics

USGS Publications Warehouse

Ross, Beth E.; Hooten, Mevin B.; DeVink, Jean-Michel; Koons, David N.

2015-01-01

An understanding of species relationships is critical in the management and conservation of populations facing climate change, yet few studies address how climate alters species interactions and other population drivers. We use a long-term, broad-scale data set of relative abundance to examine the influence of climate, predators, and density dependence on the population dynamics of declining scaup (Aythya) species within the core of their breeding range. The state-space modeling approach we use applies to a wide range of wildlife species, especially populations monitored over broad spatiotemporal extents. Using this approach, we found that immediate snow cover extent in the preceding winter and spring had the strongest effects, with increases in mean snow cover extent having a positive effect on the local surveyed abundance of scaup. The direct effects of mesopredator abundance on scaup population dynamics were weaker, but the results still indicated a potential interactive process between climate and food web dynamics (mesopredators, alternative prey, and scaup). By considering climate variables and other potential effects on population dynamics, and using a rigorous estimation framework, we provide insight into complex ecological processes for guiding conservation and policy actions aimed at mitigating and reversing the decline of scaup.

Changes in the reflectivity of a lithium niobate crystal decorated with a graphene layer

NASA Astrophysics Data System (ADS)

Salas, O.; Garcés, E.; Castillo, F. L.; Magaña, L. F.

2017-01-01

Density functional theory and molecular dynamics were used to study the interaction of a graphene layer with the surface of lithium niobate. The simulations were performed at atmospheric pressure and 300K. We found that the graphene layer is physisorbed with an adsorption energy of -0.8205 eV/C-atom. Subsequently, the optical absorption of the graphene-(lithium niobate) system was calculated and compared with that of graphene solo and lithium niobate alone, respectively. The calculations were performed using the Quantum Espresso code with the GGA approximation and Vdw-DF2 (which includes long-range correlation effects as Van der Waals interactions).

Long-Range Spin-Qubit Interaction Mediated by Microcavity Polaritons

NASA Astrophysics Data System (ADS)

Quinteiro, G. F.; Fernández-Rossier, J.; Piermarocchi, C.

2006-09-01

We study the optically induced coupling between spins mediated by polaritons in a planar microcavity. In the strong-coupling regime, the vacuum Rabi splitting introduces anisotropies in the spin coupling. Moreover, due to their photonlike mass, polaritons provide an extremely long spin coupling range. This suggests the realization of two-qubit all-optical quantum operations within tens of picoseconds with spins localized as far as hundreds of nanometers apart.

Bottom Interaction in Long Range Acoustic Propagation

DTIC Science & Technology

2006-09-30

Pacific Ocean utilizing controlled sources and vertical and horizontal receiver arrays . Broadband sources are considered with typical center...The LOAPEX (Long-range Ocean Acoustic Propagation Experiment) vertical line arrays (VLA) are described on page 1 of the LOAPEX cruise report: " The...hydrophone arrays on the two combined VLAs covered most of the 5-km water column. We refer to one of the VLAs as the deep VLA (DVLA), located at

Neurocomputation by Reaction Diffusion

NASA Astrophysics Data System (ADS)

Liang, Ping

1995-08-01

This Letter demonstrates the possible role nonsynaptic diffusion neurotransmission may play in neurocomputation using an artificial neural network model. A reaction-diffusion neural network model with field-based information-processing mechanisms is proposed. The advantages of nonsynaptic field neurotransmission from a computational viewpoint demonstrated in this Letter include long-range inhibition using only local interaction, nonhardwired and changeable (target specific) long-range communication pathways, and multiple simultaneous spatiotemporal organization processes in the same medium.

Nucleation in the presence of long-range interactions. [performed on ferroelectric barium titanate

NASA Technical Reports Server (NTRS)

Chandra, P.

1989-01-01

Unlike droplet nucleation near a liquid-gas critical point, the decay of metastable phases in crystalline materials is strongly affected by the presence of long-range forces. Field quench experiments performed on the ferroelectric barium titanate indicate that nucleation in this material is markedly different from that observed in liquids. In this paper, a theory for nucleation at a first-order phase transition in which the mediating forces are long range is presented. It is found that the long-range force induces cooperative nucleation and growth processes, and that this feedback mechanism produces a well-defined delay time with a sharp onset in the transformation to the stable phase. Closed-form expressions for the characteristic onset time and width of the transition are developed, in good agreement with numerical and experimental results.

Modified Lippmann--Schwinger equations for two-body scattering theory with long-range interactions

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

Prugovecki, E.; Zorbas, J.

Two kinds of modified Lippmann-Schwinger equations are derived for the case of long-range potentials. The equations of the first kind are homogeneous and are a direct result of the fact that the standard Lippmann-Schwinger equations do not hold when long-range forces are present. The equations of the second kind depend on the existence of an operator Z such that W/sub plus or minus /=s-lim exp(iHt)Z exp-(-iHot). A general recipe for constructing Z is given and ita computation is carried through for the case of asymptotically Coulombic potentials. The resulting equations are used to compare the long-range theory with the theorymore » with a space cutoff (i.e., screened potential) in the limit in which that cutoff is being removed. (auth)« less

Reduced response cluster size in early visual areas explains the acuity deficit in amblyopia.

PubMed

Huang, Yufeng; Feng, Lixia; Zhou, Yifeng

2017-05-03

Focal visual stimulation typically results in the activation of a large portion of the early visual cortex. This spread of activity is attributed to long-range lateral interactions. Such long-range interactions may serve to stabilize a visual representation or to simply modulate incoming signals, and any associated dysfunction in long-range activation may reduce sensitivity to visual information in conditions such as amblyopia. We sought to measure the dispersion of cortical activity following local visual stimulation in a group of patients with amblyopia and matched normal. Twenty adult anisometropic amblyopes and 10 normal controls participated in this study. Using a multifocal stimulation, we simultaneously measured cluster sizes to multiple stimulation points in the visual field. We found that the functional MRI (fMRI) response cluster size that corresponded to the fellow eye was significantly larger as opposed to that corresponding to the amblyopic eye and that the fMRI response cluster size at the two more central retinotopic locations correlated with amblyopia acuity deficit. Our results suggest that the amblyopic visual cortex has a diminished long-range communication as evidenced by significantly smaller cluster of activity as measured with fMRI. These results have important implications for models of amblyopia and approaches to treatment.

Properties of Ni^+ from microwave spectroscopy of n=9 Rydberg levels of Nickel

NASA Astrophysics Data System (ADS)

Woods, Shannon; Keele, Julie; Smith, Chris; Lundeen, Stephen

2012-06-01

The microwave/RESIS method was used to determine the relative positions of 15 of the n=9 Rydberg levels of Nickel with L >= 6. Because the ground state of the Ni^+ ion is a ^2D5/2 level, each Rydberg level (n,L) splits into six eigenstates whose relative positions are determined by long-range e-Ni^+ interactions present in addition to the dominant Coulomb interaction. A previous study with the optical RESIS method determined these positions with precision of +/- 30 MHz [1]. Using the microwave/RESIS method improves that precision by a factor of 300, and leads to much improved determinations of the Ni+ properties that control the long-range interactions. [4pt] [1] Julie A. Keele, Shannon L. Woods, M.E. Hanni, and S.R. Lundeen Phys. Rev. 81, 022506 (2010)

Long-range interactions between metastable rare gases atoms

NASA Astrophysics Data System (ADS)

Vrinceanu, D.; Marinescu, M.; Flannery, M. R.

1998-10-01

Knowledge of the long-range interaction between atoms and molecules is of fundamental importance for low-energy and low-temperature collisions. The electronic interaction between the charge distributions of two metastable rare gases atoms can be expanded in inverse powers of R, the internuclear distance. The coefficients C_6, C_8, and C_10 of, respectively, the R-6, R-8, and R-10 terms are calculated by integrating the products of the dynamic electric polarizabilities of the individual atoms at imaginary frequencies, which are in turn obtained by solving a system of coupled inhomogeneous differential equations. The triplet state spectrum of the rare gases atoms is described by precise l-dependent one-electron model potentials. Numerical results for the C_6, C_8, and C_10 dispersion coefficients for homonuclear and heteronuclear metastable rare gases diatoms are presented.

Long-range interactions between metastable rare gases atoms

NASA Astrophysics Data System (ADS)

Vrinceanu, D.; Marinescu, M.; Flannery, M. R.

1998-05-01

Knowledge of the long-range interaction between atoms and molecules is of fundamental importance for low-energy and low-temperature collisions. The electronic interaction between the charge distributions of two metastable rare gases atoms can be expanded in inverse powers of R, the internuclear distance. The coefficients C_6, C_8, and C_10 of, respectively, the R-6, R-8, and R-10 terms are calculated by integrating the products of the dynamic electric polarizabilities of the individual atoms at imaginary frequencies, which are in turn obtained by solving a system of coupled inhomogeneous differential equations. The triplet state spectrum of the rare gases atoms is described by precise l-dependent one-electron model potentials. Numerical results for the C_6, C_8, and C_10 dispersion coefficients for homonuclear and heteronuclear metastable rare gases diatoms are presented.

Self-organization of atoms coupled to a chiral reservoir

NASA Astrophysics Data System (ADS)

Eldredge, Zachary; Solano, Pablo; Chang, Darrick; Gorshkov, Alexey V.

2016-11-01

Tightly confined modes of light, as in optical nanofibers or photonic crystal waveguides, can lead to large optical coupling in atomic systems, which mediates long-range interactions between atoms. These one-dimensional systems can naturally possess couplings that are asymmetric between modes propagating in different directions. Strong long-range interaction among atoms via these modes can drive them to a self-organized periodic distribution. In this paper, we examine the self-organizing behavior of atoms in one dimension coupled to a chiral reservoir. We determine the solution to the equations of motion in different parameter regimes, relative to both the detuning of the pump laser that initializes the atomic dipole-dipole interactions and the degree of reservoir chirality. In addition, we calculate possible experimental signatures such as reflectivity from self-organized atoms and motional sidebands.

Climate change can alter predator-prey dynamics and population viability of prey.

PubMed

Bastille-Rousseau, Guillaume; Schaefer, James A; Peers, Michael J L; Ellington, E Hance; Mumma, Matthew A; Rayl, Nathaniel D; Mahoney, Shane P; Murray, Dennis L

2018-01-01

For many organisms, climate change can directly drive population declines, but it is less clear how such variation may influence populations indirectly through modified biotic interactions. For instance, how will climate change alter complex, multi-species relationships that are modulated by climatic variation and that underlie ecosystem-level processes? Caribou (Rangifer tarandus), a keystone species in Newfoundland, Canada, provides a useful model for unravelling potential and complex long-term implications of climate change on biotic interactions and population change. We measured cause-specific caribou calf predation (1990-2013) in Newfoundland relative to seasonal weather patterns. We show that black bear (Ursus americanus) predation is facilitated by time-lagged higher summer growing degree days, whereas coyote (Canis latrans) predation increases with current precipitation and winter temperature. Based on future climate forecasts for the region, we illustrate that, through time, coyote predation on caribou calves could become increasingly important, whereas the influence of black bear would remain unchanged. From these predictions, demographic projections for caribou suggest long-term population limitation specifically through indirect effects of climate change on calf predation rates by coyotes. While our work assumes limited impact of climate change on other processes, it illustrates the range of impact that climate change can have on predator-prey interactions. We conclude that future efforts to predict potential effects of climate change on populations and ecosystems should include assessment of both direct and indirect effects, including climate-predator interactions.

Orbital-dependent Electron-Hole Interaction in Graphene and Associated Multi-Layer Structures

PubMed Central

Deng, Tianqi; Su, Haibin

2015-01-01

We develop an orbital-dependent potential to describe electron-hole interaction in materials with structural 2D character, i.e. quasi-2D materials. The modulated orbital-dependent potentials are also constructed with non-local screening, multi-layer screening, and finite gap due to the coupling with substrates. We apply the excitonic Hamiltonian in coordinate-space with developed effective electron-hole interacting potentials to compute excitons’ binding strength at M (π band) and Γ (σ band) points in graphene and its associated multi-layer forms. The orbital-dependent potential provides a range-separated property for regulating both long- and short-range interactions. This accounts for the existence of the resonant π exciton in single- and bi-layer graphenes. The remarkable strong electron-hole interaction in σ orbitals plays a decisive role in the existence of σ exciton in graphene stack at room temperature. The interplay between gap-opening and screening from substrates shed a light on the weak dependence of σ exciton binding energy on the thickness of graphene stacks. Moreover, the analysis of non-hydrogenic exciton spectrum in quasi-2D systems clearly demonstrates the remarkable comparable contribution of orbital dependent potential with respect to non-local screening process. The understanding of orbital-dependent potential developed in this work is potentially applicable for a wide range of materials with low dimension. PMID:26610715

A mean-density model of ionic surfactants for the dispersion of carbon nanotubes in aqueous solutions

NASA Astrophysics Data System (ADS)

Joung, Young Soo

2018-05-01

We propose a new analytical model of ionic surfactants used for the dispersion of carbon nanotubes (CNTs) in aqueous solutions. Although ionic surfactants are commonly used to facilitate the dispersion of CNTs in aqueous solutions, understanding the dispersion process is challenging and time-consuming owing to its complexity and nonlinearity. In this work, we develop a mean-density model of ionic surfactants to simplify the calculation of interaction forces between CNTs stabilized by ionic surfactants. Using this model, we can evaluate various interaction forces between the CNTs and ionic surfactants under different conditions. The dispersion mechanism is investigated by estimating the potential of mean force (PMF) as a function of van der Waals forces, electrostatic forces, interfacial tension, and osmotic pressure. To verify the proposed model, we compare the PMFs derived using our method with those derived from molecular dynamics simulations using comparable CNTs and ionic surfactants. Notably, for stable dispersions, the osmotic pressure and interfacial energy are important for long-range and short-range interactions, respectively, in comparison with the effect of electrostatic forces. Our model effectively prescribes specific surfactants and their concentrations to achieve stable aqueous suspensions of CNTs.

Amino Acid Side Chain Interactions in the Presence of Salts

PubMed Central

Hassan, Sergio A.

2005-01-01

The effects of salt on the intermolecular interactions between polar/charged amino acids are investigated through molecular dynamics simulations. The mean forces and associated potentials are calculated for NaCl salt in the 0–2 M concentration range at 298 K. It is found that the addition of salt may stabilize or destabilize the interactions, depending on the nature of the interacting molecules. The degree of (de)stabilization is quantified, and the origin of the salt-dependent modulation is discussed based upon an analysis of solvent density profiles. To gain insight into the molecular origin of the salt modulation, spatial distribution functions (sdf’s) are calculated, revealing a high degree of solvent structuredness in all cases. The peaks in the sdf’s are consistent with long-range hydrogen-bonding networks connecting the solute hydrophilic groups, and that contribute to their intermolecular solvent-induced forces. The restructuring of water around the solutes as they dissociate from close contact is analyzed. This analysis offers clues on how the solvent structure modulates the effective intermolecular interactions in complex solutes. This modulation results from a critical balance between bulk electrostatic forces and those exerted by (i) the water molecules in the structured region between the monomers, which is disrupted by ions that transiently enter the hydration shells, and (ii) the ions in the hydration shells in direct interactions with the solutes. The implications of these findings in protein/ligand (noncovalent) association/dissociation mechanisms are briefly discussed. PMID:16479276

DNA bending-induced phase transition of encapsidated genome in phage λ

PubMed Central

Lander, Gabriel C.; Johnson, John E.; Rau, Donald C.; Potter, Clinton S.; Carragher, Bridget; Evilevitch, Alex

2013-01-01

The DNA structure in phage capsids is determined by DNA–DNA interactions and bending energy. The effects of repulsive interactions on DNA interaxial distance were previously investigated, but not the effect of DNA bending on its structure in viral capsids. By varying packaged DNA length and through addition of spermine ions, we transform the interaction energy from net repulsive to net attractive. This allowed us to isolate the effect of bending on the resulting DNA structure. We used single particle cryo-electron microscopy reconstruction analysis to determine the interstrand spacing of double-stranded DNA encapsidated in phage λ capsids. The data reveal that stress and packing defects, both resulting from DNA bending in the capsid, are able to induce a long-range phase transition in the encapsidated DNA genome from a hexagonal to a cholesteric packing structure. This structural observation suggests significant changes in genome fluidity as a result of a phase transition affecting the rates of viral DNA ejection and packaging. PMID:23449219

Out-of-equilibrium dynamics and extended textures of topological defects in spin ice

NASA Astrophysics Data System (ADS)

Udagawa, M.; Jaubert, L. D. C.; Castelnovo, C.; Moessner, R.

2016-09-01

Memory effects have been observed across a wide range of geometrically frustrated magnetic materials, possibly including Pr2Ir2O7 where a spontaneous Hall effect has been observed. Frustrated magnets are also famous for the emergence of topological defects. Here we explore how the interaction between these defects can be responsible for a rich diversity of out-of-equilibrium dynamics, dominated by topological bottlenecks and multiscale energy barriers. Our model is an extension of the spinice model on the pyrochlore lattice, where farther-neighbor spin interactions give rise to a nearest-neighbor coupling between topological defects. This coupling can be chosen to be "unnatural" or not, i.e., attractive or repulsive between defects carrying the same topological charge. After applying a field quench, our model supports, for example, long-lived magnetization plateaux, and allows for the metastability of a "fragmented" spin liquid, an unconventional phase of matter where long-range order co-exists with a spin liquid. Perhaps most strikingly, the attraction between same-sign charges produces clusters of these defects in equilibrium, whose stability is due to a combination of energy and topological barriers. These clusters may take the form of a "jellyfish" spin texture, centered on a hexagonal ring with branches of arbitrary length. The ring carries a clockwise or counterclockwise circular flow of magnetization. This emergent toroidal degrees of freedom provide a possibility for time-reversal symmetry breaking with potential relevance to the spontaneous Hall effect observed in Pr2Ir2O7 .

Electronic band gaps of confined linear carbon chains ranging from polyyne to carbyne

NASA Astrophysics Data System (ADS)

Shi, Lei; Rohringer, Philip; Wanko, Marius; Rubio, Angel; Waßerroth, Sören; Reich, Stephanie; Cambré, Sofie; Wenseleers, Wim; Ayala, Paola; Pichler, Thomas

2017-12-01

Ultralong linear carbon chains of more than 6000 carbon atoms have recently been synthesized within double-walled carbon nanotubes (DWCNTs), and they show a promising route to one-atom-wide semiconductors with a direct band gap. Theoretical studies predicted that this band gap can be tuned by the length of the chains, the end groups, and their interactions with the environment. However, different density functionals lead to very different values of the band gap of infinitely long carbyne. In this work, we applied resonant Raman excitation spectroscopy with more than 50 laser wavelengths to determine the band gap of long carbon chains encapsulated inside DWCNTs. The experimentally determined band gaps ranging from 2.253 to 1.848 eV follow a linear relation with Raman frequency. This lower bound is the smallest band gap of linear carbon chains observed so far. The comparison with experimental data obtained for short chains in gas phase or in solution demonstrates the effect of the DWCNT encapsulation, leading to an essential downshift of the band gap. This is explained by the interaction between the carbon chain and the host tube, which greatly modifies the chain's bond-length alternation.

Theoretical Study of Trimethylacetic Acid Adsorption on CeO 2 (111) Surface

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

Wang, Weina; Thevuthasan, S.; Wang, Wenliang

We investigated trimethylacetic acid (TMAA) adsorption on stoichiometric and oxygen-deficient CeO 2(111) surfaces using density functional theory that accounts for the on-site Coulomb interaction via a Hubbard term (DFT+U) and long-range dispersion correction. Both the molecular state and dissociative state (TMAA → TMA– + H +) were identified on stoichiometric and oxygen-deficient CeO 2(111) surfaces. For the stoichiometric surface, two thermodynamically favorable configurations with adsorption energies of the order of -30 kcal/mol are identified; one is a molecule adsorption state, and the other one is a dissociative state. For the oxygen-deficient surface, dissociative states are more favorable than molecular states.more » Moreover, the most favorable configuration is the dissociative adsorption of TMAA with the adsorption energy of the order of -77 kcal/mol. The dissociated TMA moiety takes the position of oxygen vacancy, forming three Ce–O bonds. The signature vibrational frequencies for these thermodynamically stable structures are reported as well as their electronic structures. The effects of long-range dispersion interactions are found to be negligible for geometries but important for adsorption energies.« less

Theoretical Study of Trimethylacetic Acid Adsorption on CeO 2 (111) Surface

DOE PAGES

Wang, Weina; Thevuthasan, S.; Wang, Wenliang; ...

2016-01-11

We investigated trimethylacetic acid (TMAA) adsorption on stoichiometric and oxygen-deficient CeO 2(111) surfaces using density functional theory that accounts for the on-site Coulomb interaction via a Hubbard term (DFT+U) and long-range dispersion correction. Both the molecular state and dissociative state (TMAA → TMA– + H +) were identified on stoichiometric and oxygen-deficient CeO 2(111) surfaces. For the stoichiometric surface, two thermodynamically favorable configurations with adsorption energies of the order of -30 kcal/mol are identified; one is a molecule adsorption state, and the other one is a dissociative state. For the oxygen-deficient surface, dissociative states are more favorable than molecular states.more » Moreover, the most favorable configuration is the dissociative adsorption of TMAA with the adsorption energy of the order of -77 kcal/mol. The dissociated TMA moiety takes the position of oxygen vacancy, forming three Ce–O bonds. The signature vibrational frequencies for these thermodynamically stable structures are reported as well as their electronic structures. The effects of long-range dispersion interactions are found to be negligible for geometries but important for adsorption energies.« less

Macroscopically constrained Wang-Landau method for systems with multiple order parameters and its application to drawing complex phase diagrams

NASA Astrophysics Data System (ADS)

Chan, C. H.; Brown, G.; Rikvold, P. A.

2017-05-01

A generalized approach to Wang-Landau simulations, macroscopically constrained Wang-Landau, is proposed to simulate the density of states of a system with multiple macroscopic order parameters. The method breaks a multidimensional random-walk process in phase space into many separate, one-dimensional random-walk processes in well-defined subspaces. Each of these random walks is constrained to a different set of values of the macroscopic order parameters. When the multivariable density of states is obtained for one set of values of fieldlike model parameters, the density of states for any other values of these parameters can be obtained by a simple transformation of the total system energy. All thermodynamic quantities of the system can then be rapidly calculated at any point in the phase diagram. We demonstrate how to use the multivariable density of states to draw the phase diagram, as well as order-parameter probability distributions at specific phase points, for a model spin-crossover material: an antiferromagnetic Ising model with ferromagnetic long-range interactions. The fieldlike parameters in this model are an effective magnetic field and the strength of the long-range interaction.

Long-range dynamic effects of point mutations propagate through side chains in the serine protease inhibitor eglin c.

PubMed

Clarkson, Michael W; Lee, Andrew L

2004-10-05

Long-range interactions are fundamental to protein behaviors such as cooperativity and allostery. In an attempt to understand the role protein flexibility plays in such interactions, the distribution of local fluctuations in a globular protein was monitored in response to localized, nonelectrostatic perturbations. Two valine-to-alanine mutations were introduced into the small serine protease inhibitor eglin c, and the (15)N and (2)H NMR spin relaxation properties of these variants were analyzed in terms of the Lipari-Szabo dynamics formalism and compared to those of the wild type. Significant changes in picosecond to nanosecond dynamics were observed in side chains located as much as 13 A from the point of mutation. Additionally, those residues experiencing altered dynamics appear to form contiguous surfaces within the protein. In the case of V54A, the large-to-small mutation results in a rigidification of connected residues, even though this mutation decreases the global stability. These findings suggest that dynamic perturbations arising from single mutations may propagate away from the perturbed site through networks of interacting side chains. That this is observed in eglin c, a classically nonallosteric protein, suggests that such behavior will be observed in many, if not all, globular proteins. Differences in behavior between the two mutants suggest that dynamic responses will be context-dependent.

Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions

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

Nielsen, Jens; D’Avezac, Mayeul; Hetherington, James

2013-12-14

Ab initio kinetic Monte Carlo (KMC) simulations have been successfully applied for over two decades to elucidate the underlying physico-chemical phenomena on the surfaces of heterogeneous catalysts. These simulations necessitate detailed knowledge of the kinetics of elementary reactions constituting the reaction mechanism, and the energetics of the species participating in the chemistry. The information about the energetics is encoded in the formation energies of gas and surface-bound species, and the lateral interactions between adsorbates on the catalytic surface, which can be modeled at different levels of detail. The majority of previous works accounted for only pairwise-additive first nearest-neighbor interactions. Moremore » recently, cluster-expansion Hamiltonians incorporating long-range interactions and many-body terms have been used for detailed estimations of catalytic rate [C. Wu, D. J. Schmidt, C. Wolverton, and W. F. Schneider, J. Catal. 286, 88 (2012)]. In view of the increasing interest in accurate predictions of catalytic performance, there is a need for general-purpose KMC approaches incorporating detailed cluster expansion models for the adlayer energetics. We have addressed this need by building on the previously introduced graph-theoretical KMC framework, and we have developed Zacros, a FORTRAN2003 KMC package for simulating catalytic chemistries. To tackle the high computational cost in the presence of long-range interactions we introduce parallelization with OpenMP. We further benchmark our framework by simulating a KMC analogue of the NO oxidation system established by Schneider and co-workers [J. Catal. 286, 88 (2012)]. We show that taking into account only first nearest-neighbor interactions may lead to large errors in the prediction of the catalytic rate, whereas for accurate estimates thereof, one needs to include long-range terms in the cluster expansion.« less

Probing long-range interactions by extracting free energies from genome-wide chromosome conformation capture data.

PubMed

Saberi, Saeed; Farré, Pau; Cuvier, Olivier; Emberly, Eldon

2015-05-23

A variety of DNA binding proteins are involved in regulating and shaping the packing of chromatin. They aid the formation of loops in the DNA that function to isolate different structural domains. A recent experimental technique, Hi-C, provides a method for determining the frequency of such looping between all distant parts of the genome. Given that the binding locations of many chromatin associated proteins have also been measured, it has been possible to make estimates for their influence on the long-range interactions as measured by Hi-C. However, a challenge in this analysis is the predominance of non-specific contacts that mask out the specific interactions of interest. We show that transforming the Hi-C contact frequencies into free energies gives a natural method for separating out the distance dependent non-specific interactions. In particular we apply Principal Component Analysis (PCA) to the transformed free energy matrix to identify the dominant modes of interaction. PCA identifies systematic effects as well as high frequency spatial noise in the Hi-C data which can be filtered out. Thus it can be used as a data driven approach for normalizing Hi-C data. We assess this PCA based normalization approach, along with several other normalization schemes, by fitting the transformed Hi-C data using a pairwise interaction model that takes as input the known locations of bound chromatin factors. The result of fitting is a set of predictions for the coupling energies between the various chromatin factors and their effect on the energetics of looping. We show that the quality of the fit can be used as a means to determine how much PCA filtering should be applied to the Hi-C data. We find that the different normalizations of the Hi-C data vary in the quality of fit to the pairwise interaction model. PCA filtering can improve the fit, and the predicted coupling energies lead to biologically meaningful insights for how various chromatin bound factors influence the stability of DNA loops in chromatin.

Towards Long-Range RNA Structure Prediction in Eukaryotic Genes.

PubMed

Pervouchine, Dmitri D

2018-06-15

The ability to form an intramolecular structure plays a fundamental role in eukaryotic RNA biogenesis. Proximate regions in the primary transcripts fold into a local secondary structure, which is then hierarchically assembled into a tertiary structure that is stabilized by RNA-binding proteins and long-range intramolecular base pairings. While the local RNA structure can be predicted reasonably well for short sequences, long-range structure at the scale of eukaryotic genes remains problematic from the computational standpoint. The aim of this review is to list functional examples of long-range RNA structures, to summarize current comparative methods of structure prediction, and to highlight their advances and limitations in the context of long-range RNA structures. Most comparative methods implement the “first-align-then-fold” principle, i.e., they operate on multiple sequence alignments, while functional RNA structures often reside in non-conserved parts of the primary transcripts. The opposite “first-fold-then-align” approach is currently explored to a much lesser extent. Developing novel methods in both directions will improve the performance of comparative RNA structure analysis and help discover novel long-range structures, their higher-order organization, and RNA⁻RNA interactions across the transcriptome.

Local chiral potentials with Δ -intermediate states and the structure of light nuclei

DOE PAGES

Piarulli, M.; Girlanda, L.; Schiavilla, R.; ...

2016-11-28

In this paper, we present fully local versions of the minimally nonlocal nucleon-nucleon potentials constructed in a previous paper [Piarulli et al., Phys. Rev. C 91, 024003 (2015)], and use them in hypersperical harmonics and quantum Monte Carlo calculations of ground and excited states ofmore » $^3$H, $^3$He, $^4$He, $^6$He, and $^6$Li nuclei. The long-range part of these local potentials includes one- and two-pion exchange contributions without and with $$\\Delta$$-isobars in the intermediate states up to order $Q^3$ ($Q$ denotes generically the low momentum scale) in the chiral expansion, while the short-range part consists of contact interactions up to order $Q^4$. The low-energy constants multiplying these contact interactions are fitted to the 2013 Granada database in two different ranges of laboratory energies, either 0–125 MeV or 0–200 MeV, and to the deuteron binding energy and $nn$ singlet scattering length. Fits to these data are performed for three models characterized by long- and short-range cutoffs, $$R_{\\rm L}$$ and $$R_{\\rm S}$$, respectively, ranging from $$(R_{\\rm L},R_{\\rm S})=(1.2,0.8)$$ fm down to $(0.8,0.6)$ fm. Finally, the long-range (short-range) cutoff regularizes the one- and two-pion exchange (contact) part of the potential.« less

Local chiral potentials with Δ -intermediate states and the structure of light nuclei

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

Piarulli, M.; Girlanda, L.; Schiavilla, R.

In this paper, we present fully local versions of the minimally nonlocal nucleon-nucleon potentials constructed in a previous paper [Piarulli et al., Phys. Rev. C 91, 024003 (2015)], and use them in hypersperical harmonics and quantum Monte Carlo calculations of ground and excited states ofmore » $^3$H, $^3$He, $^4$He, $^6$He, and $^6$Li nuclei. The long-range part of these local potentials includes one- and two-pion exchange contributions without and with $$\\Delta$$-isobars in the intermediate states up to order $Q^3$ ($Q$ denotes generically the low momentum scale) in the chiral expansion, while the short-range part consists of contact interactions up to order $Q^4$. The low-energy constants multiplying these contact interactions are fitted to the 2013 Granada database in two different ranges of laboratory energies, either 0–125 MeV or 0–200 MeV, and to the deuteron binding energy and $nn$ singlet scattering length. Fits to these data are performed for three models characterized by long- and short-range cutoffs, $$R_{\\rm L}$$ and $$R_{\\rm S}$$, respectively, ranging from $$(R_{\\rm L},R_{\\rm S})=(1.2,0.8)$$ fm down to $(0.8,0.6)$ fm. Finally, the long-range (short-range) cutoff regularizes the one- and two-pion exchange (contact) part of the potential.« less

Microscopic diffusion and hydrodynamic interactions of hemoglobin in red blood cells.

PubMed

Doster, Wolfgang; Longeville, Stéphane

2007-08-15

The cytoplasm of red blood cells is congested with the oxygen storage protein hemoglobin occupying a quarter of the cell volume. The high protein concentration leads to a reduced mobility; the self-diffusion coefficient of hemoglobin in blood cells is six times lower than in dilute solution. This effect is generally assigned to excluded volume effects in crowded media. However, the collective or gradient diffusion coefficient of hemoglobin is only weakly dependent on concentration, suggesting the compensation of osmotic and friction forces. This would exclude hydrodynamic interactions, which are of dynamic origin and do not contribute to the osmotic pressure. Hydrodynamic coupling between protein molecules is dominant at short time- and length scales before direct interactions are fully established. Employing neutron spin-echo-spectroscopy, we study hemoglobin diffusion on a nanosecond timescale and protein displacements on the scale of a few nanometers. A time- and wave-vector dependent diffusion coefficient is found, suggesting the crossover of self- and collective diffusion. Moreover, a wave-vector dependent friction function is derived, which is a characteristic feature of hydrodynamic interactions. The wave-vector and concentration dependence of the long-time self-diffusion coefficient of hemoglobin agree qualitatively with theoretical results on hydrodynamics in hard spheres suspensions. Quantitative agreement requires us to adjust the volume fraction by including part of the hydration shell: Proteins exhibit a larger surface/volume ratio compared to standard colloids of much larger size. It is concluded that hydrodynamic and not direct interactions dominate long-range molecular transport at high concentration.

Modeling the influence of string collective phenomena on the long range rapidity correlations between the transverse momentum and the multiplicities

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

Andronov, E.; Vechernin, V.

2016-01-22

The long-range rapidity correlations between the multiplicities (n-n) and the transverse momentum and the multiplicity (pT-n) of charge particles are analyzed in the framework of the simple string inspired model with two types of sources. The sources of the first type correspond to the initial strings formed in a hadronic collision. The sources of the second type imitate the appearance of the emitters of a new kind resulting from interaction (fusion) of the initial strings. The model enabled to describe effectively the influence of the string fusion effects on the strength both the n-n and the pT-n correlations. It wasmore » found that in the region, where the process of string fusion comes into play, the calculation results predict the non-monotonic behaviour of the n-n and pT-n correlation coefficients with the growth of the mean number of initial strings, i.e. with the increase of the collision centrality. It was shown also that the increase of the event-by-event fluctuation in the number of primary strings leads to the change of the pT-n correlation sign from negative to positive. One can try to search these signatures of string collective phenomena in interactions of various nuclei at different energies varying the class of collision centrality and its width.« less

Effect of long-term interactive music therapy on behavior profile and musical skills in young adults with severe autism.

PubMed

Boso, Marianna; Emanuele, Enzo; Minazzi, Vera; Abbamonte, Marta; Politi, Pierluigi

2007-09-01

Data on the potential behavioral effects of music therapy in autism are scarce. The aim of this study was to investigate whether a musical training program based on interactive music therapy sessions could enhance the behavioral profile and the musical skills of young adults affected by severe autism. Young adults (N = 8) with severe (Childhood Autism Rating Scale >30) autism took part in a total of 52 weekly active music therapy sessions lasting 60 minutes. Each session consisted of a wide range of different musical activities including singing, piano playing, and drumming. Clinical rating scales included the Clinical Global Impression (CGI) scale and the Brief Psychiatric Rating Scale (BPRS). Musical skills-including singing a short or long melody, playing the C scale on a keyboard, music absorption, rhythm reproduction, and execution of complex rhythmic patterns-were rated on a 5-point Likert-type scale ranging from "completely/entirely absent" to "completely/entirely present." At the end of the 52-week training period, significant improvements were found on both the CGI and BPRS scales. Similarly, the patients' musical skills significantly ameliorated as compared to baseline ratings. Our pilot data seem to suggest that active music therapy sessions could be of aid in improving autistic symptoms, as well as personal musical skills in young adults with severe autism.

Smart Swarms of Bacteria-Inspired Agents with Performance Adaptable Interactions

PubMed Central

Shklarsh, Adi; Ariel, Gil; Schneidman, Elad; Ben-Jacob, Eshel

2011-01-01

Collective navigation and swarming have been studied in animal groups, such as fish schools, bird flocks, bacteria, and slime molds. Computer modeling has shown that collective behavior of simple agents can result from simple interactions between the agents, which include short range repulsion, intermediate range alignment, and long range attraction. Here we study collective navigation of bacteria-inspired smart agents in complex terrains, with adaptive interactions that depend on performance. More specifically, each agent adjusts its interactions with the other agents according to its local environment – by decreasing the peers' influence while navigating in a beneficial direction, and increasing it otherwise. We show that inclusion of such performance dependent adaptable interactions significantly improves the collective swarming performance, leading to highly efficient navigation, especially in complex terrains. Notably, to afford such adaptable interactions, each modeled agent requires only simple computational capabilities with short-term memory, which can easily be implemented in simple swarming robots. PMID:21980274

Smart swarms of bacteria-inspired agents with performance adaptable interactions.

PubMed

Shklarsh, Adi; Ariel, Gil; Schneidman, Elad; Ben-Jacob, Eshel

2011-09-01

Collective navigation and swarming have been studied in animal groups, such as fish schools, bird flocks, bacteria, and slime molds. Computer modeling has shown that collective behavior of simple agents can result from simple interactions between the agents, which include short range repulsion, intermediate range alignment, and long range attraction. Here we study collective navigation of bacteria-inspired smart agents in complex terrains, with adaptive interactions that depend on performance. More specifically, each agent adjusts its interactions with the other agents according to its local environment--by decreasing the peers' influence while navigating in a beneficial direction, and increasing it otherwise. We show that inclusion of such performance dependent adaptable interactions significantly improves the collective swarming performance, leading to highly efficient navigation, especially in complex terrains. Notably, to afford such adaptable interactions, each modeled agent requires only simple computational capabilities with short-term memory, which can easily be implemented in simple swarming robots.

Bond lifetime and diffusion coefficient in colloids with short-range interactions.

PubMed

Ndong Mintsa, E; Germain, Ph; Amokrane, S

2015-03-01

We use molecular dynamics simulations to study the influence of short-range structures in the interaction potential between hard-sphere-like colloidal particles. Starting from model potentials and effective potentials in binary mixtures computed from the Ornstein-Zernike equations, we investigate the influence of the range and strength of a possible tail beyond the usual core repulsion or the presence of repulsive barriers. The diffusion coefficient and mean "bond" lifetimes are used as indicators of the effect of this structure on the dynamics. The existence of correlations between the variations of these quantities with the physical parameters is discussed to assess the interpretation of dynamics slowing down in terms of long-lived bonds. We also discuss the question of a universal behaviour determined by the second virial coefficient B ((2)) and the interplay of attraction and repulsion. While the diffusion coefficient follows the B ((2)) law for purely attractive tails, this is no longer true in the presence of repulsive barriers. Furthermore, the bond lifetime shows a dependence on the physical parameters that differs from that of the diffusion coefficient. This raises the question of the precise role of bonds on the dynamics slowing down in colloidal gels.

Interplay of Dzyaloshinsky-Moriya and dipole-dipole interactions and their joint effects upon vortical structures on nanodisks

NASA Astrophysics Data System (ADS)

Liu, Zhaosen; Ciftja, Orion; Ian, Hou

2017-06-01

In transition metal oxides, magnetic dipole-dipole (DD) and chiral Dzyaloshinsky-Moriya (DM) interactions between nearest neighboring spins are comparable in magnitude. In particular, the effects of the DD interaction on the physical properties of magnetic nanosystems cannot be simply neglected due to its long-range character. For these reasons, we employed here a new quantum simulation approach in order to investigate the interplay of these two interactions and study their combined effects upon the magnetic vortical structures of monolayer nanodisks. Consequently, we found out from our computational results that, in the presence of Heisenberg exchange interaction, a sufficiently strong DD interaction is also able to induce a single magnetic vortex on a small nanodisk; a strong DM interaction usually gives rise to a multi-domain structure which evolves with changing temperature; In this circumstance, if a weak DD interaction is further considered, the multi-domains merge to form a single vortex in the whole magnetic phase. Moreover, if only the Heisenberg exchange and chiral DM interactions are considered in simulations, our results from calculations with different spin values show that the transition temperature TM is simply proportional to S (S + 1) ; if the temperature is scaled with TM, and the calculated magnetizations are divided by the spin value S, their curves exhibit very similar features in the whole temperature region below TM.

Observation of Quantum Beating in rb at 2.1 THz and 18.2 THz: Long-Range Rb^{*}-Rb Interactions.

NASA Astrophysics Data System (ADS)

Goldshlag, William; Ricconi, Brian J.; Eden, J. Gary

2017-06-01

The interaction of Rb 7s ^{2}S_{1/2}, 5d ^{2}D_{3/2,5/2} and 5p ^{2}P_{3/2} atoms with the background species at long range (100-1000Å) has been observed by pump-probe ultrafast laser spectroscopy. Parametric four-wave mixing in Rb vapor with pairs of 50-70 fs pulses produces coherent Rb 6P-5S emission at 420 nm that is modulated by Rb quantum beating. The two dominant beating frequencies are 18.2 THz and 2.07 THz, corresponding to quantum beating between 7S and 5D states and to the (5D-5P_{3/2})-(5P_{3/2}-5S) defect, respectively. Analysis of Rabi oscillations in these pump-probe experiments allows for the mean interaction energy at long range to be determined. The figure shows Fourier transform spectra of representative Rabi oscillation waveforms. The waveform and spectrum at left illustrate quantum beating in Rb at 2.1 THz. The spectrum at right is dominated by the 18.2 THz frequency component generated by 7S-5D beating in Rb. Insets show respective temporal behaviors of the 6P-5S line near the coherent transient (zero interpulse delay).

Principles for Framing a Healthy Food System.

PubMed

Hamm, Michael W

2009-07-01

Wicked problems are most simply defined as ones that are impossible to solve. In other words, the range of complex interacting influences and effects; the influence of human values in all their range; and the constantly changing conditions in which the problem exists guarantee that what we strive to do is improve the situation rather than solve the wicked problem. This does not mean that we cannot move a long way toward resolving the problem but simply that there is no clean endpoint. This commentary outlines principles that could be used in moving us toward a healthy food system within the framework of it presenting as a wicked problem.

Novel electrostatic attraction from plasmon fluctuations

PubMed

Lau; Levine; Pincus

2000-05-01

In this Letter, we show that, at low temperatures, zero-point fluctuations of the plasmon modes of two mutually coupled 2D planar Wigner crystals give rise to a novel long-range attractive force. For the case where the distance d between two planar surfaces is large, this attractive force has an unusual power-law decay, which scales as d(-7/2), unlike other fluctuation-induced forces. Specifically, we note that its range is longer than the "standard" zero-temperature van der Waals interaction. This result may, in principle, be observed in bilayer electronic systems and provides insight into the nature of correlation effects for highly charged surfaces.

Protein–Protein Interactions in Dilute to Concentrated Solutions: α-Chymotrypsinogen in Acidic Conditions

PubMed Central

2015-01-01

Protein–protein interactions were investigated for α-chymotrypsinogen by static and dynamic light scattering (SLS and DLS, respectively), as well as small-angle neutron scattering (SANS), as a function of protein and salt concentration at acidic conditions. Net protein–protein interactions were probed via the Kirkwood–Buff integral G22 and the static structure factor S(q) from SLS and SANS data. G22 was obtained by regressing the Rayleigh ratio versus protein concentration with a local Taylor series approach, which does not require one to assume the underlying form or nature of intermolecular interactions. In addition, G22 and S(q) were further analyzed by traditional methods involving fits to effective interaction potentials. Although the fitted model parameters were not always physically realistic, the numerical values for G22 and S(q → 0) were in good agreement from SLS and SANS as a function of protein concentration. In the dilute regime, fitted G22 values agreed with those obtained via the osmotic second virial coefficient B22 and showed that electrostatic interactions are the dominant contribution for colloidal interactions in α-chymotrypsinogen solutions. However, as protein concentration increases, the strength of protein–protein interactions decreases, with a more pronounced decrease at low salt concentrations. The results are consistent with an effective “crowding” or excluded volume contribution to G22 due to the long-ranged electrostatic repulsions that are prominent even at the moderate range of protein concentrations used here (<40 g/L). These apparent crowding effects were confirmed and quantified by assessing the hydrodynamic factor H(q → 0), which is obtained by combining measurements of the collective diffusion coefficient from DLS data with measurements of S(q → 0). H(q → 0) was significantly less than that for a corresponding hard-sphere system and showed that hydrodynamic nonidealities can lead to qualitatively incorrect conclusions regarding B22, G22, and static protein–protein interactions if one uses only DLS to assess protein interactions. PMID:24810917

Steady-state turbulence with a narrow inertial range

NASA Technical Reports Server (NTRS)

Weatherall, J. C.; Nicholson, D. R.; Goldman, M. V.

1983-01-01

Coupled two-dimensional wave equations are solved on a computer to model Langmuir wave turbulence excited by a weak electron beam. The model includes wave growth due to beam-plasma interaction, and dissipation by Landau damping. The inertial range is limited to a relatively small number of modes such as could occur when the ratio of masses between the negative and positive ions is larger than in a hydrogen plasma, or when there is damping in long wavelength Langmuir waves. A steady state is found consisting of quasistable, collapsed wave packets. The effects of different beam parameters and the assumed narrow inertial range are considered. The results may be relevant to plasma turbulence observed in connection with type III solar bursts.

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

Modified coulomb law in a strongly magnetized vacuum.

PubMed

Shabad, Anatoly E; Usov, Vladimir V

2007-05-04

We study the electric potential of a charge placed in a strong magnetic field B>B(0) approximately 4.4x10(13) G, as modified by the vacuum polarization. In such a field the electron Larmour radius is much less than its Compton length. At the Larmour distances a scaling law occurs, with the potential determined by a magnetic-field-independent function. The scaling regime implies short-range interaction, expressed by the Yukawa law. The electromagnetic interaction regains its long-range character at distances larger than the Compton length, the potential decreasing across B faster than along. Correction to the nonrelativistic ground-state energy of a hydrogenlike atom is found. In the limit B = infinity, the modified potential becomes the Dirac delta function plus a regular background. With this potential the ground-state energy is finite--the best pronounced effect of the vacuum polarization.

From Binding-Induced Dynamic Effects in SH3 Structures to Evolutionary Conserved Sectors.

PubMed

Zafra Ruano, Ana; Cilia, Elisa; Couceiro, José R; Ruiz Sanz, Javier; Schymkowitz, Joost; Rousseau, Frederic; Luque, Irene; Lenaerts, Tom

2016-05-01

Src Homology 3 domains are ubiquitous small interaction modules known to act as docking sites and regulatory elements in a wide range of proteins. Prior experimental NMR work on the SH3 domain of Src showed that ligand binding induces long-range dynamic changes consistent with an induced fit mechanism. The identification of the residues that participate in this mechanism produces a chart that allows for the exploration of the regulatory role of such domains in the activity of the encompassing protein. Here we show that a computational approach focusing on the changes in side chain dynamics through ligand binding identifies equivalent long-range effects in the Src SH3 domain. Mutation of a subset of the predicted residues elicits long-range effects on the binding energetics, emphasizing the relevance of these positions in the definition of intramolecular cooperative networks of signal transduction in this domain. We find further support for this mechanism through the analysis of seven other publically available SH3 domain structures of which the sequences represent diverse SH3 classes. By comparing the eight predictions, we find that, in addition to a dynamic pathway that is relatively conserved throughout all SH3 domains, there are dynamic aspects specific to each domain and homologous subgroups. Our work shows for the first time from a structural perspective, which transduction mechanisms are common between a subset of closely related and distal SH3 domains, while at the same time highlighting the differences in signal transduction that make each family member unique. These results resolve the missing link between structural predictions of dynamic changes and the domain sectors recently identified for SH3 domains through sequence analysis.

From Binding-Induced Dynamic Effects in SH3 Structures to Evolutionary Conserved Sectors

PubMed Central

Ruiz Sanz, Javier; Schymkowitz, Joost; Rousseau, Frederic

2016-01-01

Src Homology 3 domains are ubiquitous small interaction modules known to act as docking sites and regulatory elements in a wide range of proteins. Prior experimental NMR work on the SH3 domain of Src showed that ligand binding induces long-range dynamic changes consistent with an induced fit mechanism. The identification of the residues that participate in this mechanism produces a chart that allows for the exploration of the regulatory role of such domains in the activity of the encompassing protein. Here we show that a computational approach focusing on the changes in side chain dynamics through ligand binding identifies equivalent long-range effects in the Src SH3 domain. Mutation of a subset of the predicted residues elicits long-range effects on the binding energetics, emphasizing the relevance of these positions in the definition of intramolecular cooperative networks of signal transduction in this domain. We find further support for this mechanism through the analysis of seven other publically available SH3 domain structures of which the sequences represent diverse SH3 classes. By comparing the eight predictions, we find that, in addition to a dynamic pathway that is relatively conserved throughout all SH3 domains, there are dynamic aspects specific to each domain and homologous subgroups. Our work shows for the first time from a structural perspective, which transduction mechanisms are common between a subset of closely related and distal SH3 domains, while at the same time highlighting the differences in signal transduction that make each family member unique. These results resolve the missing link between structural predictions of dynamic changes and the domain sectors recently identified for SH3 domains through sequence analysis. PMID:27213566

Constraints on flavor-dependent long range forces from solar neutrinos and KamLAND

NASA Astrophysics Data System (ADS)

Bandyopadhyay, Abhijit; Dighe, Amol; Joshipura, Anjan S.

2007-05-01

Flavor-dependent long range (LR) leptonic forces, like those mediated by the Le-Lμ or Le-Lτ gauge bosons, constitute a minimal extension of the standard model that preserves its renormalizability. We study the impact of such interactions on the solar neutrino oscillations when the interaction range RLR is much larger than the Earth-Sun distance. The LR potential can dominate over the standard charged current potential inside the Sun in spite of strong constraints on the coupling α of the LR force coming from the atmospheric neutrino data and laboratory search for new forces. We demonstrate that the solar and atmospheric neutrino mass scales do not get trivially decoupled even if θ13 is vanishingly small. In addition, for α≳10-52 and normal hierarchy, resonant enhancement of θ13 results in nontrivial energy dependent effects on the νe survival probability. We perform a complete three generation analysis, and obtain constraints on α through a global fit to the solar neutrino and KamLAND data. We get the 3σ limits αeμ<3.4×10-53 and αeτ<2.5×10-53 when RLR is much smaller than our distance from the galactic center. With larger RLR, the collective LR potential due to all the electrons in the galaxy becomes significant and the constraints on α become stronger by up to two orders of magnitude.

From dipolar to multipolar interactions between ultracold Feshbach molecules

NASA Astrophysics Data System (ADS)

Quéméner, Goulven; Lepers, Maxence; Luc-Koenig, Eliane; Dulieu, Olivier

2016-05-01

Using the multipolar expansion of electrostatic and magnetostatic potential energies, we characterize the long-range interactions between two weakly-bound diatomic molecules, taking as an example the paramagnetic Er2 Feshbach molecules which were produced recently. The interaction between atomic magnetic dipoles gives rise to the usual R-3 leading term of the multipolar expansion, where R is the intermolecular distance. We show that additional terms scaling as R-5, R-7 and so on also appear, which are strongly anisotropic with respect to the orientation of the molecules. These terms can be seen as effective molecular multipole moments reflecting the spatial extension of the molecules which is non-negligible compared to R. We acknowledge the financial support of the COPOMOL project (ANR-13-IS04-0004) from Agence Nationale de la Recherche.

On the chemical reaction of matter with antimatter.

PubMed

Lodi Rizzini, Evandro; Venturelli, Luca; Zurlo, Nicola

2007-06-04

A chemical reaction between the building block antiatomic nucleus, the antiproton (p or H- in chemical notation), and the hydrogen molecular ion (H2+) has been observed by the ATHENA collaboration at CERN. The charged pair interact via the long-range Coulomb force in the environment of a Penning trap which is purpose-built to observe antiproton interactions. The net result of the very low energy collision of the pair is the creation of an antiproton-proton bound state, known as protonium (Pn), together with the liberation of a hydrogen atom. The Pn is formed in a highly excited, metastable, state with a lifetime against annihilation of around 1 micros. Effects are observed related to the temperature of the H2+ prior to the interaction, and this is discussed herein.

Sodium nitroprusside is effective in preventing and/or reversing the development of schizophrenia-related behaviors in an animal model: The SHR strain.

PubMed

Diana, Mariana C; Peres, Fernanda F; Justi, Veronica; Bressan, Rodrigo A; Lacerda, Acioly L T; Crippa, José Alexandre; Hallak, Jaime E C; Abilio, Vanesssa Costhek

2018-04-14

The treatment of schizophrenia with antipsychotics is still unsatisfactory. Therefore, the search for new treatments and prevention is crucial, and animal models are fundamental tools for this objective. Preclinical and clinical data evidence the antipsychotic profile of sodium nitroprusside (SNP), a nitric oxide (NO) donor. We aimed to investigate SNP in treating and/or preventing the schizophrenia-related behaviors presented by the spontaneously hypertensive rats (SHR) strain. Wistar rats (WR) and SHRs were submitted to two schemes of treatment: (i) a single injection of SNP or vehicle in adulthood; (ii) a long-term early treatment from 30 to 60 postnatal day with SNP or vehicle. The following behaviors were evaluated 24 hours after the acute treatment or 30 days after the long-term treatment: locomotion, social interaction, and contextual fear conditioning. Spontaneously hypertensive rats presented hyperlocomotion, decreased social interaction, and impaired contextual fear conditioning. Single injection of SNP decreased social interaction in both strains and induced a deficit in contextual fear conditioning in WR. Oppositely, early treatment with SNP prevented the behavioral abnormalities in adult SHRs without promoting any effects in WR. Our preclinical data point to SNP as a preventive and safe strategy with a broad range of effectiveness to the positive, negative, and cognitive symptoms of schizophrenia. © 2018 John Wiley & Sons Ltd.

Giant plasmonic energy and momentum transfer on the nanoscale

NASA Astrophysics Data System (ADS)

Durach, Maxim

We have developed a general theory of the plasmonic enhancement of many-body phenomena resulting in a closed expression for the surface plasmon-dressed Coulomb interaction. It is shown that this interaction has a resonant nature. We have also demonstrated that renormalized interaction is a long-ranged interaction whose intensity is considerably increased compared to bare Coulomb interaction over the entire region near the plasmonic nanostructure. We illustrate this theory by re-deriving the mirror charge potential near a metal sphere as well as the quasistatic potential behind the so-called perfect lens at the surface plasmon (SP) frequency. The dressed interaction for an important example of a metal--dielectric nanoshell is also explicitly calculated and analyzed. The renormalization and plasmonic enhancement of the Coulomb interaction is a universal effect, which affects a wide range of many-body phenomena in the vicinity of metal nanostructures: chemical reactions, scattering between charge carriers, exciton formation, Auger recombination, carrier multiplication, etc. We have described the nanoplasmonic-enhanced Forster resonant energy transfer (FRET) between quantum dots near a metal nanoshell. It is shown that this process is very efficient near high-aspect-ratio nanoshells. We have also obtained a general expression for the force exerted by an electromagnetic field on an extended polarizable object. This expression is applicable to a wide range of situations important for nanotechnology. Most importantly, this result is of fundamental importance for processes involving interaction of nanoplasmonic fields with metal electrons. Using the obtained expression for the force, we have described a giant surface-plasmon-induced drag-effect rectification (SPIDER), which exists under conditions of the extreme nanoplasmonic confinement. Under realistic conditions in nanowires, this giant SPIDER generates rectified THz potential differences up to 10V and extremely strong electric fields up to 105--10 6 V/cm. It can serve as a powerful nanoscale source of THz radiation. The giant SPIDER opens up a new field of ultraintense THz nanooptics with wide potential applications in nanotechnology and nanoscience, including microelectronics, nanoplasmonics, and biomedicine. Additionally, the SPIDER is an ultrafast effect whose bandwidth for nanometric wires is 20 THz, which allows for detection of femtosecond pulses on the nanoscale. INDEX WORDS: Nanoplasmonics, Nanoplasmonic renormalization of Coulomb interaction, Surface-plasmon enhanced Forster energy transfer (FRET), Surface-plasmon-induced drag-effect rectification (SPIDER), Nanotechnology, Plasmonics on the nanoscale, Localized surface plasmons (LSPs), Surface plasmon polaritons (SPPs)

Investigation of structural and mechanical properties of rare-earth bismuthide (RBi, R=Ce & Pr) with the NaCl structure at high pressure

NASA Astrophysics Data System (ADS)

Yaduvanshi, Namrata; Kapoor, Shilpa; Singh, Sadhna

2018-05-01

We have investigated the structural and mechanical properties of Cerium and Praseodymium Bismuthides under pressure by means of a three body interaction potential model which includes long range columbic interaction, three body interactions and short range overlap repulsive interaction operative up to second nearest neighbor. These compounds shows transition from NaCl structure to body-centered tetragonal (BCT) structure (distorted CsCl-type P4/mmm). The elastic constants and their properties are also reported. Our calculated results of phase transitions and volume collapses of these compounds show a good agreement with available theoretical and experimental results.

Metal-atom Interactions and Clustering in Organic Semiconductor Systems

NASA Astrophysics Data System (ADS)

Tomita, Yoko; Park, Tea-uk; Nakayama, Takashi

2017-07-01

The interatomic interactions and clustering of metal atoms have been studied by first-principles calculations in graphene, pentacene, and polyacetylene as representative organic systems. It is shown that long-range repulsive Coulomb interaction appears between metal atoms with small electronegativity such as Al due to their ionization on host organic molecules, inducing their scattered distribution in organic systems. On the other hand, metal atoms with large electronegativity such as Au are weakly bonded to organic molecules, easily diffuse in molecular solids, and prefer to combine with each other owing to their short-range strong metallic-bonding interaction, promoting metal cluster generation in organic systems.

Asymmetric thermal-relic dark matter: Sommerfeld-enhanced freeze-out, annihilation signals and unitarity bounds

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

Baldes, Iason; Petraki, Kalliopi, E-mail: iason.baldes@desy.de, E-mail: kpetraki@lpthe.jussieu.fr

Dark matter that possesses a particle-antiparticle asymmetry and has thermalised in the early universe, requires a larger annihilation cross-section compared to symmetric dark matter, in order to deplete the dark antiparticles and account for the observed dark matter density. The annihilation cross-section determines the residual symmetric component of dark matter, which may give rise to annihilation signals during CMB and inside haloes today. We consider dark matter with long-range interactions, in particular dark matter coupled to a light vector or scalar force mediator. We compute the couplings required to attain a final antiparticle-to-particle ratio after the thermal freeze-out of themore » annihilation processes in the early universe, and then estimate the late-time annihilation signals. We show that, due to the Sommerfeld enhancement, highly asymmetric dark matter with long-range interactions can have a significant annihilation rate, potentially larger than symmetric dark matter of the same mass with contact interactions. We discuss caveats in this estimation, relating to the formation of stable bound states. Finally, we consider the non-relativistic partial-wave unitarity bound on the inelastic cross-section, we discuss why it can be realised only by long-range interactions, and showcase the importance of higher partial waves in this regime of large inelasticity. We derive upper bounds on the mass of symmetric and asymmetric thermal-relic dark matter for s -wave and p -wave annihilation, and exhibit how these bounds strengthen as the dark asymmetry increases.« less

Angular-momentum couplings in ultra-long-range giant dipole molecules

NASA Astrophysics Data System (ADS)

Stielow, Thomas; Scheel, Stefan; Kurz, Markus

2018-02-01

In this article we extend the theory of ultra-long-range giant dipole molecules, formed by an atom in a giant dipole state and a ground-state alkali-metal atom, by angular-momentum couplings known from recent works on Rydberg molecules. In addition to s -wave scattering, the next higher order of p -wave scattering in the Fermi pseudopotential describing the binding mechanism is considered. Furthermore, the singlet and triplet channels of the scattering interaction as well as angular-momentum couplings such as hyperfine interaction and Zeeman interactions are included. Within the framework of Born-Oppenheimer theory, potential energy surfaces are calculated in both first-order perturbation theory and exact diagonalization. Besides the known pure triplet states, mixed-spin character states are obtained, opening up a whole new landscape of molecular potentials. We determine exact binding energies and wave functions of the nuclear rotational and vibrational motion numerically from the various potential energy surfaces.

Dynamical Quantum Phase Transitions in Spin Chains with Long-Range Interactions: Merging Different Concepts of Nonequilibrium Criticality

NASA Astrophysics Data System (ADS)

Žunkovič, Bojan; Heyl, Markus; Knap, Michael; Silva, Alessandro

2018-03-01

We theoretically study the dynamics of a transverse-field Ising chain with power-law decaying interactions characterized by an exponent α , which can be experimentally realized in ion traps. We focus on two classes of emergent dynamical critical phenomena following a quantum quench from a ferromagnetic initial state: The first one manifests in the time-averaged order parameter, which vanishes at a critical transverse field. We argue that such a transition occurs only for long-range interactions α ≤2 . The second class corresponds to the emergence of time-periodic singularities in the return probability to the ground-state manifold which is obtained for all values of α and agrees with the order parameter transition for α ≤2 . We characterize how the two classes of nonequilibrium criticality correspond to each other and give a physical interpretation based on the symmetry of the time-evolved quantum states.

Diffusiophoresis of charged colloidal particles in the limit of very high salinity.

PubMed

Prieve, Dennis C; Malone, Stephanie M; Khair, Aditya S; Stout, Robert F; Kanj, Mazen Y

2018-06-13

Diffusiophoresis is the migration of a colloidal particle through a viscous fluid, caused by a gradient in concentration of some molecular solute; a long-range physical interaction between the particle and solute molecules is required. In the case of a charged particle and an ionic solute (e.g., table salt, NaCl), previous studies have predicted and experimentally verified the speed for very low salt concentrations at which the salt solution behaves ideally. The current study presents a study of diffusiophoresis at much higher salt concentrations (approaching the solubility limit). At such large salt concentrations, electrostatic interactions are almost completely screened, thus eliminating the long-range interaction required for diffusiophoresis; moreover, the high volume fraction occupied by ions makes the solution highly nonideal. Diffusiophoretic speeds were found to be measurable, albeit much smaller than for the same gradient at low salt concentrations.

Correlating Nitrile IR Frequencies to Local Electrostatics Quantifies Noncovalent Interactions of Peptides and Proteins.

PubMed

Deb, Pranab; Haldar, Tapas; Kashid, Somnath M; Banerjee, Subhrashis; Chakrabarty, Suman; Bagchi, Sayan

2016-05-05

Noncovalent interactions, in particular the hydrogen bonds and nonspecific long-range electrostatic interactions are fundamental to biomolecular functions. A molecular understanding of the local electrostatic environment, consistently for both specific (hydrogen-bonding) and nonspecific electrostatic (local polarity) interactions, is essential for a detailed understanding of these processes. Vibrational Stark Effect (VSE) has proven to be an extremely useful method to measure the local electric field using infrared spectroscopy of carbonyl and nitrile based probes. The nitrile chemical group would be an ideal choice because of its absorption in an infrared spectral window transparent to biomolecules, ease of site-specific incorporation into proteins, and common occurrence as a substituent in various drug molecules. However, the inability of VSE to describe the dependence of IR frequency on electric field for hydrogen-bonded nitriles to date has severely limited nitrile's utility to probe the noncovalent interactions. In this work, using infrared spectroscopy and atomistic molecular dynamics simulations, we have reported for the first time a linear correlation between nitrile frequencies and electric fields in a wide range of hydrogen-bonding environments that may bridge the existing gap between VSE and H-bonding interactions. We have demonstrated the robustness of this field-frequency correlation for both aromatic nitriles and sulfur-based nitriles in a wide range of molecules of varying size and compactness, including small molecules in complex solvation environments, an amino acid, disordered peptides, and structured proteins. This correlation, when coupled to VSE, can be used to quantify noncovalent interactions, specific or nonspecific, in a consistent manner.

Interplay between Long-Range Crystal Order and Short-Range Molecular Interactions Tunes Carrier Mobility in Liquid Crystal Dyes

PubMed Central

2017-01-01

We investigated the influence of molecular packing on the optical and electrical properties of the liquid crystalline dye 4,7-bis[5-(2-fluoro-4-pentyl-phenyl)-2-thienyl]-2,1,3-benzothiadiazole (FPPTB). FPPTB is crystalline at room temperature, exhibits a nematic phase at temperatures above 149 °C and is in an isotropic melt at temperatures above 230 °C. Solution processed FPPTB films were subject to thermal annealing through these phase transition temperatures and characterized with X-ray diffraction and polarized optical microscopy. Cooling FPPTB films from the nematic and isotropic phases increased crystal domain size, but also induced local structural variations in the molecular packing of crystalline FPPTB. The decrease in long-range order was correlated with an increase in short-range π–π interactions, leading to changes in molecular aggregation which persisted even when the FPPTB films were cooled to room temperature. Annealing-induced changes in molecular aggregation were confirmed with optical spectroscopy. The carrier mobility in FPPTB films increased over 2 orders of magnitude from (2.2 ± 0.4) × 10–5 cm2 V–1 s–1 in as-spun films to μ = (5.0 ± 0.8) × 10–3 cm2 V–1 s–1 in films cooled from the isotropic melt. We discuss the relationship between thermal stability and high carrier mobility values in terms of the interplay between long-range molecular order and increased π–π interactions between molecular pairs in the FPPTB film. PMID:28139915

Micro-mechanics of electrostatically stabilized suspensions of cellulose nanofibrils under steady state shear flow.

PubMed

Martoïa, F; Dumont, P J J; Orgéas, L; Belgacem, M N; Putaux, J-L

2016-02-14

In this study, we characterized and modeled the rheology of TEMPO-oxidized cellulose nanofibril (NFC) aqueous suspensions with electrostatically stabilized and unflocculated nanofibrous structures. These colloidal suspensions of slender and wavy nanofibers exhibited a yield stress and a shear thinning behavior at low and high shear rates, respectively. Both the shear yield stress and the consistency of these suspensions were power-law functions of the NFC volume fraction. We developed an original multiscale model for the prediction of the rheology of these suspensions. At the nanoscale, the suspensions were described as concentrated systems where NFCs interacted with the Newtonian suspending fluid through Brownian motion and long range fluid-NFC hydrodynamic interactions, as well as with each other through short range hydrodynamic and repulsive colloidal interaction forces. These forces were estimated using both the experimental results and 3D networks of NFCs that were numerically generated to mimic the nanostructures of NFC suspensions under shear flow. They were in good agreement with theoretical and measured forces for model colloidal systems. The model showed the primary role played by short range hydrodynamic and colloidal interactions on the rheology of NFC suspensions. At low shear rates, the origin of the yield stress of NFC suspensions was attributed to the combined contribution of repulsive colloidal interactions and the topology of the entangled NFC networks in the suspensions. At high shear rates, both concurrent colloidal and short (in some cases long) range hydrodynamic interactions could be at the origin of the shear thinning behavior of NFC suspensions.

Theory of domain patterns in systems with long-range interactions of Coulomb type.

PubMed

Muratov, C B

2002-12-01

We develop a theory of the domain patterns in systems with competing short-range attractive interactions and long-range repulsive Coulomb interactions. We take an energetic approach, in which patterns are considered as critical points of a mean-field free energy functional. Close to the microphase separation transition, this functional takes on a universal form, allowing us to treat a number of diverse physical situations within a unified framework. We use asymptotic analysis to study domain patterns with sharp interfaces. We derive an interfacial representation of the pattern's free energy which remains valid in the fluctuating system, with a suitable renormalization of the Coulomb interaction's coupling constant. We also derive integro-differential equations describing stationary domain patterns of arbitrary shapes and their thermodynamic stability, coming from the first and second variations of the interfacial free energy. We show that the length scale of a stable domain pattern must obey a certain scaling law with the strength of the Coulomb interaction. We analyzed the existence and stability of localized (spots, stripes, annuli) and periodic (lamellar, hexagonal) patterns in two dimensions. We show that these patterns are metastable in certain ranges of the parameters and that they can undergo morphological instabilities leading to the formation of more complex patterns. We discuss nucleation of the domain patterns by thermal fluctuations and pattern formation scenarios for various thermal quenches. We argue that self-induced disorder is an intrinsic property of the domain patterns in the systems under consideration.

Quantifying long-range correlations and 1/f patterns in a minimal experiment of social interaction

PubMed Central

Bedia, Manuel G.; Aguilera, Miguel; Gómez, Tomás; Larrode, David G.; Seron, Francisco

2014-01-01

In recent years, researchers in social cognition have found the “perceptual crossing paradigm” to be both a theoretical and practical advance toward meeting particular challenges. This paradigm has been used to analyze the type of interactive processes that emerge in minimal interactions and it has allowed progress toward understanding of the principles of social cognition processes. In this paper, we analyze whether some critical aspects of these interactions could not have been observed by previous studies. We consider alternative indicators that could complete, or even lead us to rethink, the current interpretation of the results obtained from both experimental and simulated modeling in the fields of social interactions and minimal perceptual crossing. In particular, we discuss the possibility that previous experiments have been analytically constrained to a short-term dynamic type of player response. Additionally, we propose the possibility of considering these experiments from a more suitable framework based on the use and analysis of long-range correlations and fractal dynamics. We will also reveal evidence supporting the idea that social interactions are deployed along many scales of activity. Specifically, we propose that the fractal structure of the interactions could be a more adequate framework to understand the type of social interaction patterns generated in a social engagement. PMID:25429277

Excitation energies from range-separated time-dependent density and density matrix functional theory.

PubMed

Pernal, Katarzyna

2012-05-14

Time-dependent density functional theory (TD-DFT) in the adiabatic formulation exhibits known failures when applied to predicting excitation energies. One of them is the lack of the doubly excited configurations. On the other hand, the time-dependent theory based on a one-electron reduced density matrix functional (time-dependent density matrix functional theory, TD-DMFT) has proven accurate in determining single and double excitations of H(2) molecule if the exact functional is employed in the adiabatic approximation. We propose a new approach for computing excited state energies that relies on functionals of electron density and one-electron reduced density matrix, where the latter is applied in the long-range region of electron-electron interactions. A similar approach has been recently successfully employed in predicting ground state potential energy curves of diatomic molecules even in the dissociation limit, where static correlation effects are dominating. In the paper, a time-dependent functional theory based on the range-separation of electronic interaction operator is rigorously formulated. To turn the approach into a practical scheme the adiabatic approximation is proposed for the short- and long-range components of the coupling matrix present in the linear response equations. In the end, the problem of finding excitation energies is turned into an eigenproblem for a symmetric matrix. Assignment of obtained excitations is discussed and it is shown how to identify double excitations from the analysis of approximate transition density matrix elements. The proposed method used with the short-range local density approximation (srLDA) and the long-range Buijse-Baerends density matrix functional (lrBB) is applied to H(2) molecule (at equilibrium geometry and in the dissociation limit) and to Be atom. The method accounts for double excitations in the investigated systems but, unfortunately, the accuracy of some of them is poor. The quality of the other excitations is in general much better than that offered by TD-DFT-LDA or TD-DMFT-BB approximations if the range-separation parameter is properly chosen. The latter remains an open problem.

Low Dimensionality Effects in Complex Magnetic Oxides

NASA Astrophysics Data System (ADS)

Kelley, Paula J. Lampen

Complex magnetic oxides represent a unique intersection of immense technological importance and fascinating physical phenomena originating from interwoven structural, electronic and magnetic degrees of freedom. The resulting energetically close competing orders can be controllably selected through external fields. Competing interactions and disorder represent an additional opportunity to systematically manipulate the properties of pure magnetic systems, leading to frustration, glassiness, and other novel phenomena while finite sample dimension plays a similar role in systems with long-range cooperative effects or large correlation lengths. A rigorous understanding of these effects in strongly correlated oxides is key to manipulating their functionality and device performance, but remains a challenging task. In this dissertation, we examine a number of problems related to intrinsic and extrinsic low dimensionality, disorder, and competing interactions in magnetic oxides by applying a unique combination of standard magnetometry techniques and unconventional magnetocaloric effect and transverse susceptibility measurements. The influence of dimensionality and disorder on the nature and critical properties of phase transitions in manganites is illustrated in La0.7 Ca0.3MnO3, in which both size reduction to the nanoscale and chemically-controlled quenched disorder are observed to induce a progressive weakening of the first-order nature of the transition, despite acting through the distinct mechanisms of surface effects and site dilution. In the second-order material La0.8Ca0.2MnO3, a strong magnetic field is found to drive the system toward its tricritical point as competition between exchange interactions in the inhomogeneous ground state is suppressed. In the presence of large phase separation stabilized by chemical disorder and long-range strain, dimensionality has a profound effect. With the systematic reduction of particle size in microscale-phase-separated (La, Pr, Ca)MnO3 we observe a disruption of the long-range glassy strains associated with the charge-ordered phase in the bulk, lowering the field and pressure threshold for charge-order melting and increasing the ferromagnetic volume fraction as particle size is decreased. The long-range charge-ordered phase becomes completely suppressed when the particle size falls below 100 nm. In contrast, low dimensionality in the geometrically frustrated pseudo-1D spin chain compound Ca3Co2O6 is intrinsic, arising from the crystal lattice. We establish a comprehensive phase diagram for this exotic system consistent with recent reports of an incommensurate ground state and identify new sub-features of the ferrimagnetic phase. When defects in the form of grain boundaries are incorporated into the system the low-temperature slow-dynamic state is weakened, and new crossover phenomena emerge in the spin relaxation behavior along with an increased distribution of relaxation times. The presence of both disorder and randomness leads to a spin-glass-like state, as observed in gammaFe2O3 hollow nanoparticles, where freezing of surface spins at low temperature generates an irreversible magnetization component and an associated exchange-biasing effect. Our results point to distinct dynamic behaviors on the inner and outer surfaces of the hollow structures. Overall, these studies yield new physical insights into the role of dimensionality and disorder in these complex oxide systems and highlight the sensitivity of their manifested magnetic ground states to extrinsic factors, leading in many cases to crossover behaviors where the balance between competing phases is altered, or to the emergence of entirely new magnetic phenomena.

Independent and joint associations of race/ethnicity and educational attainment with sleep-related symptoms in a population-based US sample.

PubMed

Cunningham, Timothy J; Ford, Earl S; Chapman, Daniel P; Liu, Yong; Croft, Janet B

2015-08-01

Prior studies have documented disparities in short and long sleep duration, excessive daytime sleepiness, and insomnia by educational attainment and race/ethnicity separately. We examined both independent and interactive effects of these factors with a broader range of sleep indicators in a racially/ethnically diverse sample. We analyzed 2012 National Health Interview Survey data from 33,865 adults aged ≥18years. Sleep-related symptomatology included short sleep duration (≤6h), long sleep duration (≥9h), fatigue >3days, excessive daytime sleepiness, and insomnia. Bivariate analyses with chi-square tests and log-linear regression were performed. The overall age-adjusted prevalence was 29.1% for short sleep duration, 8.5% for long sleep duration, 15.1% for fatigue, 12.6% for excessive daytime sleepiness, and 18.8% for insomnia. Educational attainment and race/ethnicity were independently related to the five sleep-related symptoms. Among Whites, the likelihood of most sleep indicators increased as educational attainment decreased; relationships varied for the other racial/ethnic groups. For short sleep duration, the educational attainment-by-race/ethnicity interaction effect was significant for African Americans (p<0.0001), Hispanics (p<0.0001), and Asians (p=0.0233) compared to Whites. For long sleep duration, the interaction was significant for Hispanics only (p=0.0003). Our results demonstrate the importance of examining both educational attainment and race/ethnicity simultaneously to more fully understand disparities in sleep health. Increased understanding of the mechanisms linking sociodemographic factors to sleep health is needed to determine whether policies and programs to increase educational attainment may also reduce these disparities within an increasingly diverse population. Published by Elsevier Inc.

Long-Range Anti-ferromagnetic Order in Sm2Ti2O7

NASA Astrophysics Data System (ADS)

Mauws, Cole; Sarte, Paul; Hallas, Alannah; Wildes, Andrew; Quilliam, Jeffrey; Luke, Graeme; Gaulin, Bruce; Wiebe, Christopher

The spin ice state has been a key topic in frustrated magnetism for decades. Largely due to the presence of monopole-like excitations, leading to interesting physics. There has been a consistent effort in the field at synthesising new spin ice phases that possess smaller moments in the hopes of increasing the density of magnetic monopoles. As well as investigating the phase when quantum fluctuations dominate over dipolar interactions. Initially Sm2Ti2O7 was thought to be a candidate for a quantum spin ice, possessing a low moment of 1.5 μB in the high-spin case and crystal fields may reduce it to a true spin-1/2 system. However anti-ferromagnetic interactions as well as a lambda-like heat capacity anomaly pointed towards long-range antiferromagnetic order. An isotopically enriched samarium-154 single crystal was taken to the D7 polarized diffuse scattering spectrometer at the ILL. Long-range antiferromagnetic order was observed and indexed onto the all-in all-out structure. This agrees with theoretical predictions of Ising pyrochlore systems with sufficiently large anti-ferromagnetic coupling. NSERC, CFI, CIFAR, CRC.

Direct Duplex Detection: An Emerging Tool in the RNA Structure Analysis Toolbox.

PubMed

Weidmann, Chase A; Mustoe, Anthony M; Weeks, Kevin M

2016-09-01

While a variety of powerful tools exists for analyzing RNA structure, identifying long-range and intermolecular base-pairing interactions has remained challenging. Recently, three groups introduced a high-throughput strategy that uses psoralen-mediated crosslinking to directly identify RNA-RNA duplexes in cells. Initial application of these methods highlights the preponderance of long-range structures within and between RNA molecules and their widespread structural dynamics. Copyright © 2016 Elsevier Ltd. All rights reserved.

Observation of Prethermalization in Long-Range Interacting Spin Chains (Open Access, Author’s Manuscript)

DTIC Science & Technology

2016-08-03

instance, quantum systems that are near-integrable usually fail to thermalize in an experimentally realistic time scale and, instead, relax to quasi ...However, it is possible to observe quasi -stationary states, often called prethermal, that emerge within an experimentally accessible time scale. Previous...generalized Gibbs ensemble (GGE) [10–13]. Here we experimentally study the relaxation dynamics of a chain of up to 22 spins evolving under a long-range

Five-dimensional imaging of freezing emulsions with solute effects.

PubMed

Dedovets, Dmytro; Monteux, Cécile; Deville, Sylvain

2018-04-20

The interaction of objects with a moving solidification front is a common feature of many industrial and natural processes such as metal processing, the growth of single crystals, the cryopreservation of cells, or the formation of sea ice. Interaction of solidification fronts with objects leads to different outcomes, from total rejection of the objects to their complete engulfment. We imaged the freezing of emulsions in five dimensions (space, time, and solute concentration) with confocal microscopy. We showed that the solute induces long-range interactions that determine the solidification microstructure. The local increase of solute concentration enhances premelting, which controls the engulfment of droplets by the front and the evolution of grain boundaries. Freezing emulsions may be a good analog of many solidification systems where objects interact with a solidification interface. Copyright © 2018 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.

Where and When do Species Interactions Set Range Limits?

PubMed

Louthan, Allison M; Doak, Daniel F; Angert, Amy L

2015-12-01

A long-standing theory, originating with Darwin, suggests that abiotic forces set species range limits at high latitude, high elevation, and other abiotically 'stressful' areas, while species interactions set range limits in apparently more benign regions. This theory is of considerable importance for both basic and applied ecology, and while it is often assumed to be a ubiquitous pattern, it has not been clearly defined or broadly tested. We review tests of this idea and dissect how the strength of species interactions must vary across stress gradients to generate the predicted pattern. We conclude by suggesting approaches to better test this theory, which will deepen our understanding of the forces that determine species ranges and govern responses to climate change. Copyright © 2015 Elsevier Ltd. All rights reserved.

Nonequilibrium Tricritical Point in a System with Long-Range Interactions

NASA Astrophysics Data System (ADS)

Antoniazzi, Andrea; Fanelli, Duccio; Ruffo, Stefano; Yamaguchi, Yoshiyuki Y.

2007-07-01

Systems with long-range interactions display a short-time relaxation towards quasistationary states whose lifetime increases with system size. With reference to the Hamiltonian mean field model, we here show that a maximum entropy principle, based on Lynden-Bell’s pioneering idea of “violent relaxation,” predicts the presence of out-of-equilibrium phase transitions separating the relaxation towards homogeneous (zero magnetization) or inhomogeneous (nonzero magnetization) quasistationary states. When varying the initial condition within a family of “water bags” with different initial magnetization and energy, first- and second-order phase transition lines are found that merge at an out-of-equilibrium tricritical point. Metastability is theoretically predicted and numerically checked around the first-order phase transition line.

Tricritical and Critical Exponents in Microcanonical Ensemble of Systems with Long-Range Interactions

NASA Astrophysics Data System (ADS)

Li, Liang-Sheng

2016-12-01

We explore the tricritical points and the critical lines of both Blume-Emery-Grifnths and Ising model within long-range interactions in the microcanonical ensemble. For K = K MTP , the tricritical exponents take the values β = 1/4, 1 = γ- ≠ γ+ = 1/2 and 0 = α- ≠ α+ = -1/2, which disagree with classical (mean held) values. When K > K MTP , the phase transition becomes second order and the critical exponents have classical values except close to the canonical tricritical parameters (K CTP ), where the values of the critical expoents become β = 1/2, 1 = γ- ≠ γ+ = 2 and 0 = α- ≠ α+ = 1. Supported by the National Natural Science Foundation of China under Grant No. 11104032

Long-range interacting systems in the unconstrained ensemble.

PubMed

Latella, Ivan; Pérez-Madrid, Agustín; Campa, Alessandro; Casetti, Lapo; Ruffo, Stefano

2017-01-01

Completely open systems can exchange heat, work, and matter with the environment. While energy, volume, and number of particles fluctuate under completely open conditions, the equilibrium states of the system, if they exist, can be specified using the temperature, pressure, and chemical potential as control parameters. The unconstrained ensemble is the statistical ensemble describing completely open systems and the replica energy is the appropriate free energy for these control parameters from which the thermodynamics must be derived. It turns out that macroscopic systems with short-range interactions cannot attain equilibrium configurations in the unconstrained ensemble, since temperature, pressure, and chemical potential cannot be taken as a set of independent variables in this case. In contrast, we show that systems with long-range interactions can reach states of thermodynamic equilibrium in the unconstrained ensemble. To illustrate this fact, we consider a modification of the Thirring model and compare the unconstrained ensemble with the canonical and grand-canonical ones: The more the ensemble is constrained by fixing the volume or number of particles, the larger the space of parameters defining the equilibrium configurations.

Theory of thermal conductivity in the disordered electron liquid

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

Schwiete, G., E-mail: schwiete@uni-mainz.de; Finkel’stein, A. M.

2016-03-15

We study thermal conductivity in the disordered two-dimensional electron liquid in the presence of long-range Coulomb interactions. We describe a microscopic analysis of the problem using the partition function defined on the Keldysh contour as a starting point. We extend the renormalization group (RG) analysis developed for thermal transport in the disordered Fermi liquid and include scattering processes induced by the long-range Coulomb interaction in the sub-temperature energy range. For the thermal conductivity, unlike for the electrical conductivity, these scattering processes yield a logarithmic correction that may compete with the RG corrections. The interest in this correction arises from themore » fact that it violates the Wiedemann–Franz law. We checked that the sub-temperature correction to the thermal conductivity is not modified either by the inclusion of Fermi liquid interaction amplitudes or as a result of the RG flow. We therefore expect that the answer obtained for this correction is final. We use the theory to describe thermal transport on the metallic side of the metal–insulator transition in Si MOSFETs.« less

Long-Range Interaction Forces between Polymer-Supported Lipid Bilayer Membranes

PubMed Central

Seitz, Markus; Park, Chad K.; Wong, Joyce Y.

2009-01-01

Much of the short-range forces and structures of softly supported DMPC bilayers has been described previously. However, one interesting feature of the measured force–distance profile that remained unexplained is the presence of a long-range exponentially decaying repulsive force that is not observed between rigidly supported bilayers on solid mica substrate surfaces. This observation is discussed in detail here based on recent static and dynamic surface force experiments. The repulsive forces in the intermediate distance regime (mica–mica separations from 15 to 40 nm) are shown to be due not to an electrostatic force between the bilayers but to compression (deswelling) of the underlying soft polyelectrolyte layer, which may be thought of as a model cytoskeleton. The experimental data can be fit by simple theoretical models of polymer interactions from which the elastic properties of the polymer layer can be deduced. PMID:21359166

Capturing non-local interactions by long short-term memory bidirectional recurrent neural networks for improving prediction of protein secondary structure, backbone angles, contact numbers and solvent accessibility.

PubMed

Heffernan, Rhys; Yang, Yuedong; Paliwal, Kuldip; Zhou, Yaoqi

2017-09-15

The accuracy of predicting protein local and global structural properties such as secondary structure and solvent accessible surface area has been stagnant for many years because of the challenge of accounting for non-local interactions between amino acid residues that are close in three-dimensional structural space but far from each other in their sequence positions. All existing machine-learning techniques relied on a sliding window of 10-20 amino acid residues to capture some 'short to intermediate' non-local interactions. Here, we employed Long Short-Term Memory (LSTM) Bidirectional Recurrent Neural Networks (BRNNs) which are capable of capturing long range interactions without using a window. We showed that the application of LSTM-BRNN to the prediction of protein structural properties makes the most significant improvement for residues with the most long-range contacts (|i-j| >19) over a previous window-based, deep-learning method SPIDER2. Capturing long-range interactions allows the accuracy of three-state secondary structure prediction to reach 84% and the correlation coefficient between predicted and actual solvent accessible surface areas to reach 0.80, plus a reduction of 5%, 10%, 5% and 10% in the mean absolute error for backbone ϕ , ψ , θ and τ angles, respectively, from SPIDER2. More significantly, 27% of 182724 40-residue models directly constructed from predicted C α atom-based θ and τ have similar structures to their corresponding native structures (6Å RMSD or less), which is 3% better than models built by ϕ and ψ angles. We expect the method to be useful for assisting protein structure and function prediction. The method is available as a SPIDER3 server and standalone package at http://sparks-lab.org . yaoqi.zhou@griffith.edu.au or yuedong.yang@griffith.edu.au. Supplementary data are available at Bioinformatics online. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

Effective field theory description of halo nuclei

NASA Astrophysics Data System (ADS)

Hammer, H.-W.; Ji, C.; Phillips, D. R.

2017-10-01

Nuclear halos emerge as new degrees of freedom near the neutron and proton driplines. They consist of a core and one or a few nucleons which spend most of their time in the classically-forbidden region outside the range of the interaction. Individual nucleons inside the core are thus unresolved in the halo configuration, and the low-energy effective interactions are short-range forces between the core and the valence nucleons. Similar phenomena occur in clusters of 4He atoms, cold atomic gases near a Feshbach resonance, and some exotic hadrons. In these weakly-bound quantum systems universal scaling laws for s-wave binding emerge that are independent of the details of the interaction. Effective field theory (EFT) exposes these correlations and permits the calculation of non-universal corrections to them due to short-distance effects, as well as the extension of these ideas to systems involving the Coulomb interaction and/or binding in higher angular-momentum channels. Halo nuclei exhibit all these features. Halo EFT, the EFT for halo nuclei, has been used to compute the properties of single-neutron, two-neutron, and single-proton halos of s-wave and p-wave type. This review summarizes these results for halo binding energies, radii, Coulomb dissociation, and radiative capture, as well as the connection of these properties to scattering parameters, thereby elucidating the universal correlations between all these observables. We also discuss how Halo EFT's encoding of the long-distance physics of halo nuclei can be used to check and extend ab initio calculations that include detailed modeling of their short-distance dynamics.

Laterality patterns of brain functional connectivity: gender effects.

PubMed

Tomasi, Dardo; Volkow, Nora D

2012-06-01

Lateralization of brain connectivity may be essential for normal brain function and may be sexually dimorphic. Here, we study the laterality patterns of short-range (implicated in functional specialization) and long-range (implicated in functional integration) connectivity and the gender effects on these laterality patterns. Parallel computing was used to quantify short- and long-range functional connectivity densities in 913 healthy subjects. Short-range connectivity was rightward lateralized and most asymmetrical in areas around the lateral sulcus, whereas long-range connectivity was rightward lateralized in lateral sulcus and leftward lateralizated in inferior prefrontal cortex and angular gyrus. The posterior inferior occipital cortex was leftward lateralized (short- and long-range connectivity). Males had greater rightward lateralization of brain connectivity in superior temporal (short- and long-range), inferior frontal, and inferior occipital cortices (short-range), whereas females had greater leftward lateralization of long-range connectivity in the inferior frontal cortex. The greater lateralization of the male's brain (rightward and predominantly short-range) may underlie their greater vulnerability to disorders with disrupted brain asymmetries (schizophrenia, autism).

Laterality Patterns of Brain Functional Connectivity: Gender Effects

PubMed Central

Tomasi, Dardo; Volkow, Nora D.

2012-01-01

Lateralization of brain connectivity may be essential for normal brain function and may be sexually dimorphic. Here, we study the laterality patterns of short-range (implicated in functional specialization) and long-range (implicated in functional integration) connectivity and the gender effects on these laterality patterns. Parallel computing was used to quantify short- and long-range functional connectivity densities in 913 healthy subjects. Short-range connectivity was rightward lateralized and most asymmetrical in areas around the lateral sulcus, whereas long-range connectivity was rightward lateralized in lateral sulcus and leftward lateralizated in inferior prefrontal cortex and angular gyrus. The posterior inferior occipital cortex was leftward lateralized (short- and long-range connectivity). Males had greater rightward lateralization of brain connectivity in superior temporal (short- and long-range), inferior frontal, and inferior occipital cortices (short-range), whereas females had greater leftward lateralization of long-range connectivity in the inferior frontal cortex. The greater lateralization of the male's brain (rightward and predominantly short-range) may underlie their greater vulnerability to disorders with disrupted brain asymmetries (schizophrenia, autism). PMID:21878483

Effect of day length on germination of seeds collected in Alaska

USGS Publications Warehouse

Densmore, R.V.

1997-01-01

Day length control can effectively limit seed germination to favorable seasons, but this phenomenon has been studied in relatively few wild plants. I tested species from interior Alaska for day length control of germination under controlled conditions, and I also monitored germination phenology in natural habitats. Unstratified and cold-stratified seeds were germinated on short (13 h) and long (22 h) day length and in the dark at constant and alternating temperatures. On long day length, unstratified Ledum decumbens and Saxifraga tricuspidata seeds germinated from 5??C to 20??C, but on short day length few or no seeds germinated at 5??C and 10??C and germination was reduced at higher temperatures. Unstratified seeds of Diapensia lapponica and Chamaedaphne calyculata germinated only at 15??C and 20??C on long day length, and short day length completely inhibited germination. Cold stratification widened the temperature range for germination on both long and short day lengths, but germination was still lower on short than long day length. Germination phenology in natural habitats was consistent with germination in controlled conditions. In these species, short day length and low temperatures interact to inhibit germination in the fall. After overwintering, seeds germinate in the spring at low temperatures and on long day lengths. The inhibitory effect of short day length is not important in the spring because day length is already long at snowmelt.

Invited Paper - Density functional theory: coverage of dynamic and non-dynamic electron correlation effects

NASA Astrophysics Data System (ADS)

Cremer, Dieter

The electron correlation effects covered by density functional theory (DFT) can be assessed qualitatively by comparing DFT densities ρ(r) with suitable reference densities obtained with wavefunction theory (WFT) methods that cover typical electron correlation effects. The analysis of difference densities ρ(DFT)-ρ(WFT) reveals that LDA and GGA exchange (X) functionals mimic non-dynamic correlation effects in an unspecified way. It is shown that these long range correlation effects are caused by the self-interaction error (SIE) of standard X functionals. Self-interaction corrected (SIC) DFT exchange gives, similar to exact exchange, for the bonding region a delocalized exchange hole, and does not cover any correlation effects. Hence, the exchange SIE is responsible for the fact that DFT densities often resemble MP4 or MP2 densities. The correlation functional changes X-only DFT densities in a manner observed when higher order coupling effects between lower order N-electron correlation effects are included. Hybrid functionals lead to changes in the density similar to those caused by SICDFT, which simply reflects the fact that hybrid functionals have been developed to cover part of the SIE and its long range correlation effects in a balanced manner. In the case of spin-unrestricted DFT (UDFT), non-dynamic electron correlation effects enter the calculation both via the X functional and via the wavefunction, which may cause a double-counting of correlation effects. The use of UDFT in the form of permuted orbital and broken-symmetry DFT (PO-UDFT, BS-UDFT) can lead to reasonable descriptions of multireference systems provided certain conditions are fulfilled. More reliable, however, is a combination of DFT and WFT methods, which makes the routine description of multireference systems possible. The development of such methods implies a separation of dynamic and non-dynamic correlation effects. Strategies for accomplishing this goal are discussed in general and tested in practice for CAS (complete active space)-DFT.

Interaction between Trypanosoma rangeli and the Rhodnius prolixus salivary gland depends on the phosphotyrosine ecto-phosphatase activity of the parasite.

PubMed

Dos-Santos, André L A; Dick, Claudia F; Alves-Bezerra, Michele; Silveira, Thaís S; Paes, Lisvane Silva; Gondim, Katia C; Meyer-Fernandes, José R

2012-08-01

Trypanosoma rangeli is the trypanosomatid that colonizes the salivary gland of its insect vector, with a profound impact on the feeding capacity of the insect. In this study we investigated the role of the phosphotyrosine (P-Tyr) ecto-phosphatase activity of T. rangeli in its interaction with Rhodnius prolixus salivary glands. Long but not short epimastigotes adhered to the gland cells and the strength of interaction correlated with the enzyme activity levels in different strains. Differential interference contrast microscopy demonstrated that clusters of parasites are formed in most cases, suggesting cooperative interaction in the adhesion process. The tightness of the correlation was evidenced by modulating the P-Tyr ecto-phosphatase activity with various concentrations of inhibitors. Sodium orthovanadate, ammonium molybdate and zinc chloride decreased the interaction between T. rangeli and R. prolixus salivary glands in parallel. Levamisole, an inhibitor of alkaline phosphatases, affected neither process. EDTA strongly inhibited adhesion and P-Tyr ecto-phosphatase activity to the same extent, an effect that was no longer seen if the parasites were pre-incubated with the chelator and then washed. When the P-Tyr ecto-phosphatase of living T. rangeli epimastigotes was irreversibly inactivated with sodium orthovanadate and the parasite cells were then injected into the insect thorax, colonization of the salivary glands was greatly depressed for several days after blood feeding. Addition of P-Tyr ecto-phosphatase substrates such as p-nitrophenyl phosphate (pNPP) and P-Tyr inhibited the adhesion of T. rangeli to salivary glands, but P-Ser, P-Thr and β-glycerophosphate were completely ineffective. Immunoassays using anti-P-Tyr-residues revealed a large number of P-Tyr-proteins in extracts of R. prolixus salivary glands, which could be potentially targeted by T. rangeli during adhesion. These results indicate that dephosphorylation of structural P-Tyr residues on the gland cell surfaces, mediated by a P-Tyr ecto-phosphatase of the parasite, is a key event in the interaction between T. rangeli and R. prolixus salivary glands. Copyright © 2012 Australian Society for Parasitology Inc. Published by Elsevier Ltd. All rights reserved.

Unexpected solvent effects on the UV/Vis absorption spectra of o-cresol in toluene and benzene: in contrast with non-aromatic solvents

PubMed Central

Zheng, Dong; Yuan, Xiang-Ai; Ma, Haibo; Li, Xiaoxiong; Wang, Xizhang; Liu, Ziteng

2018-01-01

Cresol is a prototype molecule in understanding intermolecular interactions in material and biological systems, because it offers different binding sites with various solvents and protonation states under different pH values. It is found that the UV/Vis absorption spectra of o-cresol in aromatic solvents (benzene, toluene) are characterized by a sharp peak, unlike the broad double-peaks in 11 non-aromatic solvents. Both molecular dynamics simulations and electronic structure calculations revealed the formation of intermolecular π-complexation between o-cresol and aromatic solvents. The thermal movements of solvent and solute molecules render the conformations of o-cresol changing between trans and cis isomers. The π-interaction makes the cis configuration a dominant isomer, hence leading to the single keen-edged UV/Vis absorption peak at approximately 283 nm. The free conformation changes between trans and cis in aqueous solution rationalize the broader absorption peaks in the range of 260–280 nm. The pH dependence of the UV/Vis absorption spectra in aqueous solutions is also rationalized by different protonation states of o-cresol. The explicit solvent model with long-ranged interactions is vital to describe the effects of π-complexation and electrostatic interaction on the UV/Vis absorption spectra of o-cresol in toluene and alkaline aqueous (pH > 10.3) solutions, respectively. PMID:29657794

Unexpected solvent effects on the UV/Vis absorption spectra of o-cresol in toluene and benzene: in contrast with non-aromatic solvents.

PubMed

Zheng, Dong; Yuan, Xiang-Ai; Ma, Haibo; Li, Xiaoxiong; Wang, Xizhang; Liu, Ziteng; Ma, Jing

2018-03-01

Cresol is a prototype molecule in understanding intermolecular interactions in material and biological systems, because it offers different binding sites with various solvents and protonation states under different pH values. It is found that the UV/Vis absorption spectra of o -cresol in aromatic solvents (benzene, toluene) are characterized by a sharp peak, unlike the broad double-peaks in 11 non-aromatic solvents. Both molecular dynamics simulations and electronic structure calculations revealed the formation of intermolecular π-complexation between o -cresol and aromatic solvents. The thermal movements of solvent and solute molecules render the conformations of o -cresol changing between trans and cis isomers. The π-interaction makes the cis configuration a dominant isomer, hence leading to the single keen-edged UV/Vis absorption peak at approximately 283 nm. The free conformation changes between trans and cis in aqueous solution rationalize the broader absorption peaks in the range of 260-280 nm. The pH dependence of the UV/Vis absorption spectra in aqueous solutions is also rationalized by different protonation states of o -cresol. The explicit solvent model with long-ranged interactions is vital to describe the effects of π-complexation and electrostatic interaction on the UV/Vis absorption spectra of o -cresol in toluene and alkaline aqueous (pH > 10.3) solutions, respectively.

Time Critical Targeting Concept of Operations (CONOPS) Interactions

DTIC Science & Technology

2011-05-01

range of topics in force development and employment. Carl has participated in projects examining the interdiction of armoured ground forces , long...Critical Targeting Concept of Operations (CONOPS) Interactions Executive Summary In 2003, RAND Project Air Force examined the...Attack. ____________________ ________________________________________________ Carl Rhodes Project Air Force , RAND Corporation Carl Rhodes is the

Atomistic Simulation of Displacement Cascades in Zircon

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

Devanathan, Ram; Weber, William J.; Corrales, Louis R.

2002-05-06

Low energy displacement cascades in zircon (ZrSiO4) initiated by a Zr primary knock-on atom have been investigated by molecular dynamics simulations using a Coulombic model for long-range interactions, Buckingham potential for short-range interactions and Ziegler-Biersack potentials for close pair interactions. Displacements were found to occur mainly in the O sublattice, and O replacements by a ring mechanism were predominant. Clusters containing Si interstitials bridged by O interstitials, vacancy clusters and anti-site defects were found to occur. This Si-O-Si bridging is considerable in quenched liquid ZrSiO4.

Long-term effects of warming and ocean acidification are modified by seasonal variation in species responses and environmental conditions

PubMed Central

Godbold, Jasmin A.; Solan, Martin

2013-01-01

Warming of sea surface temperatures and alteration of ocean chemistry associated with anthropogenic increases in atmospheric carbon dioxide will have profound consequences for a broad range of species, but the potential for seasonal variation to modify species and ecosystem responses to these stressors has received little attention. Here, using the longest experiment to date (542 days), we investigate how the interactive effects of warming and ocean acidification affect the growth, behaviour and associated levels of ecosystem functioning (nutrient release) for a functionally important non-calcifying intertidal polychaete (Alitta virens) under seasonally changing conditions. We find that the effects of warming, ocean acidification and their interactions are not detectable in the short term, but manifest over time through changes in growth, bioturbation and bioirrigation behaviour that, in turn, affect nutrient generation. These changes are intimately linked to species responses to seasonal variations in environmental conditions (temperature and photoperiod) that, depending upon timing, can either exacerbate or buffer the long-term directional effects of climatic forcing. Taken together, our observations caution against over emphasizing the conclusions from short-term experiments and highlight the necessity to consider the temporal expression of complex system dynamics established over appropriate timescales when forecasting the likely ecological consequences of climatic forcing. PMID:23980249