Ab initio calculations of potential energy curves of Hg/sub 2/ and TlHg

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

Celestino, K.C.; Ermler, W.C.

1984-08-15

Potential energy curves for electronic states of Hg/sub 2/ and TlHg are presented and analyzed. They are derived using large scale configuration interaction procedures for the valence electrons, with the core electrons represented by ab initio relativistic effective potentials. The effect of spin-orbit coupling are investigated for the low-lying excimer states. It is determined that neither system possesses strongly bound electronic states for which transitions to the repulsive ground states are optically allowed.

Constructive methods for the ground-state energy of fully interacting fermion gases

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

Aguilera Navarro, V.C.; Baker G.A. Jr.; Benofy, L.P.

1987-11-01

A perturbation scheme based not on the ideal gas but on a system of purely repulsive cores is applied to a typical fully interacting fermion gas. This is ''neutron matter'' interacting via (a) the repulsive ''Bethe homework-problem'' potential, (b) a hard-core--plus--square-well potential, and (c) the Baker-Hind-Kahane modification of the latter, suitable for describing a more accurate two-nucleon potential. Pade extrapolation techniques and generalizations thereof are employed to represent both the density dependence as well as the attractive coupling dependence of the perturbation expansion. Equations of state are constructed and compared with Jastrow--Monte Carlo calculations as well as expectations based onmore » semiempirical mass formulas. Excellent agreement is found with the latter.« less

Construction of Au@Pt core—satellite nanoparticles based on in-situ reduction of polymeric ionic liquid protected gold nanoparticles

NASA Astrophysics Data System (ADS)

Wu, Wenlan; Li, Junbo; Zou, Sheng; Guo, Jinwu; Zhou, Huiyun

2017-03-01

A method of in-situ reduction to prepare Au@Pt core-satellite nanoparticles (NPs) is described by using Au NPs coating poly[1-methyl 3-(2-methacryloyloxy propylimidazolium bromine)] (PMMPImB-@-Au NPs) as the template. After electrostatic complex chloroplatinic acid with PMMPImB shell, the composite NP was directly reduced with N2H4 to produce Au@Pt core-satellite NPs. The characterization of composite and core-satellite NPs under different amounts of chloroplatinic acid were studied by DLS, UV-vis absorption spectrum and TEM. The satellite Pt NPs with a small size ( 2 nm) dotted around Au core, and the resulting Au@Pt core-satellite NPs showed a red-shift surface plasmon resonance (SPR) and a good dispersion due to effectively electrostatic repulsion providing by the polymeric ionic liquid (PIL) shell. Finally, Au@Pt core-satellite NPs exhibit an enhanced catalytic activity and cycled catalytic capability for the reduction of p-nitrophenol with NaBH4.

Direct probe of the variability of Coulomb correlation in iron pnictide superconductors

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

Vilmercati, P.; Parks Cheney, C.; Bondino, F.

2012-01-01

We use core-valence-valence Auger spectra to probe the Coulomb repulsion between holes in the valence band of Fe pnictide superconductors. By comparing the two-hole final-state spectra to density functional theory calculations of the single-particle density of states, we extract a measure of the electron correlations that exist in these systems. Our results show that the Coulomb repulsion is highly screened and can definitively be considered as weak. We also find that there are differences between the 1111 and 122 families and even a small variation as a function of the doping x in Ba(Fe{sub 1-x}Co{sub x}){sub 2}As{sub 2}. We discussmore » how the values of the hole-hole Coulomb repulsion obtained from our study relate to the onsite Coulomb parameter U used in model and first-principles calculations based on dynamical mean field theory and establish an upper bound for its effective value. Our results impose stringent constraints on model-based phase diagrams that vary with the quantity U or U/W by restricting the latter to a rather small range of values.« less

Competition between crystallization and glassification for particles with short-ranged attraction. Possible applications to protein crystallization

NASA Astrophysics Data System (ADS)

Zaccarelli, E.; Sciortino, F.; Tartaglia, P.; Foffi, G.; McCullagh, G. D.; Lawlor, A.; Dawson, K. A.

2002-11-01

We discuss the phase behaviour of spherical hard-core particles, with an attractive potential, as described by a hard-core Yukawa model. The ratio of the range of the attraction to the diameter of the particles is an important control parameter of the problem. Upon decreasing the range of the attraction, the phase diagram changes quite significantly, with the liquid-gas transition becoming metastable, and the crystal being in equilibrium with the fluid, with no intervening liquid. We also study the glass transition lines and, crucially, find that the situation, being very simple for pure repulsive potentials, becomes much richer in competition between glass and crystal phases for short-range attractions. Also a transition between attractive and repulsive glass appears somewhat in analogy with the isostructural equilibrium transition between two crystals.

Self-consistent-field calculations of proteinlike incorporations in polyelectrolyte complex micelles

NASA Astrophysics Data System (ADS)

Lindhoud, Saskia; Stuart, Martien A. Cohen; Norde, Willem; Leermakers, Frans A. M.

2009-11-01

Self-consistent field theory is applied to model the structure and stability of polyelectrolyte complex micelles with incorporated protein (molten globule) molecules in the core. The electrostatic interactions that drive the micelle formation are mimicked by nearest-neighbor interactions using Flory-Huggins χ parameters. The strong qualitative comparison with experimental data proves that the Flory-Huggins approach is reasonable. The free energy of insertion of a proteinlike molecule into the micelle is nonmonotonic: there is (i) a small repulsion when the protein is inside the corona; the height of the insertion barrier is determined by the local osmotic pressure and the elastic deformation of the core, (ii) a local minimum occurs when the protein molecule is at the core-corona interface; the depth (a few kBT ’s) is related to the interfacial tension at the core-corona interface and (iii) a steep repulsion (several kBT ) when part of the protein molecule is dragged into the core. Hence, the protein molecules reside preferentially at the core-corona interface and the absorption as well as the release of the protein molecules has annealed rather than quenched characteristics. Upon an increase of the ionic strength it is possible to reach a critical micellization ionic (CMI) strength. With increasing ionic strength the aggregation numbers decrease strongly and only few proteins remain associated with the micelles near the CMI.

Phonon-mediated repulsion, sharp transitions and (quasi)self-trapping in the extended Peierls-Hubbard model

NASA Astrophysics Data System (ADS)

Sous, John; Chakraborty, Monodeep; Krems, Roman; Berciu, Mona

We study two identical fermions, or two hard-core bosons, in an infinite chain and coupled to phonons by interactions that modulate their hopping as described by the Peierls/Su-Schrieffer- Heeger (SSH) model. We show that exchange of phonons generates effective nearest-neighbor repulsion between particles and also gives rise to interactions that move the pair as a whole. The two-polaron phase diagram exhibits two sharp transitions, leading to light dimers at strong coupling and the flattening of the dimer dispersion at some critical values of the parameters. This dimer (quasi)self-trapping occurs at coupling strengths where single polarons are mobile. This illustrates that, depending on the strength of the phonon-mediated interactions, the coupling to phonons may completely suppress or strongly enhance quantum transport of correlated particles. NSERC, Stewart Blusson Quantum Matter Institute.

Thermodynamic properties of diamond and wurtzite model fluids from computer simulation and thermodynamic perturbation theory

NASA Astrophysics Data System (ADS)

Zhou, S.; Solana, J. R.

2018-03-01

Monte Carlo NVT simulations have been performed to obtain the thermodynamic and structural properties and perturbation coefficients up to third order in the inverse temperature expansion of the Helmholtz free energy of fluids with potential models proposed in the literature for diamond and wurtzite lattices. These data are used to analyze performance of a coupling parameter series expansion (CPSE). The main findings are summarized as follows, (1) The CPSE provides accurate predictions of the first three coefficient in the inverse temperature expansion of Helmholtz free energy for the potential models considered and the thermodynamic properties of these fluids are predicted more accurately when the CPSE is truncated at second or third order. (2) The Barker-Henderson (BH) recipe is appropriate for determining the effective hard sphere diameter for strongly repulsive potential cores, but its performance worsens with increasing the softness of the potential core. (3) For some thermodynamic properties the first-order CPSE works better for the diamond potential, whose tail is dominated by repulsive interactions, than for the potential, whose tail is dominated by attractive interactions. However, the first-order CPSE provides unsatisfactory results for the excess internal energy and constant-volume excess heat capacity for the two potential models.

Compressible or incompressible blend of interacting monodisperse star and linear polymers near a surface.

PubMed

Batman, Richard; Gujrati, P D

2008-03-28

We consider a lattice model of a mixture of repulsive, attractive, or neutral monodisperse star (species A) and linear (species B) polymers with a third monomeric species C, which may represent free volume. The mixture is next to a hard, infinite plate whose interactions with A and C can be attractive, repulsive, or neutral. These two interactions are the only parameters necessary to specify the effect of the surface on all three components. We numerically study monomer density profiles using the method of Gujrati and Chhajer that has already been previously applied to study polydisperse and monodisperse linear-linear blends next to surfaces. The resulting density profiles always show an enrichment of linear polymers in the immediate vicinity of the surface due to entropic repulsion of the star core. However, the integrated surface excess of star monomers is sometimes positive, indicating an overall enrichment of stars. This excess increases with the number of star arms only up to a certain critical number and decreases thereafter. The critical arm number increases with compressibility (bulk concentration of C). The method of Gujrati and Chhajer is computationally ultrafast and can be carried out on a personal computer (PC), even in the incompressible case, when simulations are unfeasible. Calculations of density profiles usually take less than 20 min on PCs.

Beyond packing of hard spheres: The effects of core softness, non-additivity, intermediate-range repulsion, and many-body interactions on the glass-forming ability of bulk metallic glasses

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

Zhang, Kai; Fan, Meng; Liu, Yanhui

When a liquid is cooled well below its melting temperature at a rate that exceeds the critical cooling rate R{sub c}, the crystalline state is bypassed and a metastable, amorphous glassy state forms instead. R{sub c} (or the corresponding critical casting thickness d{sub c}) characterizes the glass-forming ability (GFA) of each material. While silica is an excellent glass-former with small R{sub c} < 10{sup −2} K/s, pure metals and most alloys are typically poor glass-formers with large R{sub c} > 10{sup 10} K/s. Only in the past thirty years have bulk metallic glasses (BMGs) been identified with R{sub c} approachingmore » that for silica. Recent simulations have shown that simple, hard-sphere models are able to identify the atomic size ratio and number fraction regime where BMGs exist with critical cooling rates more than 13 orders of magnitude smaller than those for pure metals. However, there are a number of other features of interatomic potentials beyond hard-core interactions. How do these other features affect the glass-forming ability of BMGs? In this manuscript, we perform molecular dynamics simulations to determine how variations in the softness and non-additivity of the repulsive core and form of the interatomic pair potential at intermediate distances affect the GFA of binary alloys. These variations in the interatomic pair potential allow us to introduce geometric frustration and change the crystal phases that compete with glass formation. We also investigate the effect of tuning the strength of the many-body interactions from zero to the full embedded atom model on the GFA for pure metals. We then employ the full embedded atom model for binary BMGs and show that hard-core interactions play the dominant role in setting the GFA of alloys, while other features of the interatomic potential only change the GFA by one to two orders of magnitude. Despite their perturbative effect, understanding the detailed form of the intermetallic potential is important for designing BMGs with cm or greater casting thickness.« less

Phase behavior of a fluid with a double Gaussian potential displaying waterlike features

NASA Astrophysics Data System (ADS)

Speranza, Cristina; Prestipino, Santi; Malescio, Gianpietro; Giaquinta, Paolo V.

2014-07-01

Pair potentials that are bounded at the origin provide an accurate description of the effective interaction for many systems of dissolved soft macromolecules (e.g., flexible dendrimers). Using numerical free-energy calculations, we reconstruct the equilibrium phase diagram of a system of particles interacting through a potential that brings together a Gaussian repulsion with a much weaker Gaussian attraction, close to the thermodynamic stability threshold. Compared to the purely repulsive model, only the reentrant branch of the melting line survives, since for lower densities solidification is overridden by liquid-vapor separation. As a result, the phase diagram of the system recalls that of water up to moderate (i.e., a few tens of MPa) pressures. Upon superimposing a suitable hard core on the double-Gaussian potential, a further transition to a more compact solid phase is induced at high pressure, which might be regarded as the analog of the ice I-to-ice III transition in water.

Synchronization of coupled active rotators by common noise

NASA Astrophysics Data System (ADS)

Dolmatova, Anastasiya V.; Goldobin, Denis S.; Pikovsky, Arkady

2017-12-01

We study the effect of common noise on coupled active rotators. While such a noise always facilitates synchrony, coupling may be attractive (synchronizing) or repulsive (desynchronizing). We develop an analytical approach based on a transformation to approximate angle-action variables and averaging over fast rotations. For identical rotators, we describe a transition from full to partial synchrony at a critical value of repulsive coupling. For nonidentical rotators, the most nontrivial effect occurs at moderate repulsive coupling, where a juxtaposition of phase locking with frequency repulsion (anti-entrainment) is observed. We show that the frequency repulsion obeys a nontrivial power law.

Entropic depletion in colloidal suspensions and polymer liquids: Role of nanoparticle surface topography

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

Banerjee, Debapriya; Yang, Jian; Schweizer, Kenneth S.

2015-01-01

Here, we employ a hybrid Monte Carlo plus integral equation theory approach to study how dense fluids of small nanoparticles or polymer chains mediate entropic depletion interactions between topographically rough particles where all interaction potentials are hard core repulsion. The corrugated particle surfaces are composed of densely packed beads which present variable degrees of controlled topographic roughness and free volume associated with their geometric crevices. This pure entropy problem is characterized by competing ideal translational and (favorable and unfavorable) excess entropic contributions. Surface roughness generically reduces particle depletion aggregation relative to the smooth hard sphere case. However, the competition betweenmore » ideal and excess packing entropy effects in the bulk, near the particle surface and in the crevices, results in a non-monotonic variation of the particle-monomer packing correlation function as a function of the two dimensionless length scale ratios that quantify the effective surface roughness. As a result, the inter-particle potential of mean force (PMF), second virial coefficient, and spinodal miscibility volume fraction vary non-monotonically with the surface bead to monomer diameter and particle core to surface bead diameter ratios. A miscibility window is predicted corresponding to an optimum degree of surface roughness that completely destroys depletion attraction resulting in a repulsive PMF. Variation of the (dense) matrix packing fraction can enhance or suppress particle miscibility depending upon the amount of surface roughness. Connecting the monomers into polymer chains destabilizes the system via enhanced contact depletion attraction, but the non-monotonic variations with surface roughness metrics persist.« less

Effect of Divalent Cation Removal on the Structure of Gram-Negative Bacterial Outer Membrane Models

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

Clifton, Luke A.; Skoda, Maximilian W. A.; Le Brun, Anton P.

The Gram-negative bacterial outer membrane (GNB-OM) is asymmetric in its lipid composition with a phospholipid-rich inner leaflet and an outer leaflet predominantly composed of lipopolysaccharides (LPS). LPS are polyanionic molecules, with numerous phosphate groups present in the lipid A and core oligosaccharide regions. The repulsive forces due to accumulation of the negative charges are screened and bridged by the divalent cations (Mg 2+ and Ca 2+) that are known to be crucial for the integrity of the bacterial OM. Indeed, chelation of divalent cations is a well-established method to permeabilize Gram-negative bacteria such as Escherichia coli. Here, we use X-raymore » and neutron reflectivity (XRR and NR, respectively) techniques to examine the role of calcium ions in the stability of a model GNB-OM. Using XRR we show that Ca 2+ binds to the core region of the rough mutant LPS (RaLPS) films, producing more ordered structures in comparison to divalent cation free monolayers. Using recently developed solid-supported models of the GNB-OM, we study the effect of calcium removal on the asymmetry of DPPC:RaLPS bilayers. We show that without the charge screening effect of divalent cations, the LPS is forced to overcome the thermodynamically unfavorable energy barrier and flip across the hydrophobic bilayer to minimize the repulsive electrostatic forces, resulting in about 20% mixing of LPS and DPPC between the inner and outer bilayer leaflets. These results reveal for the first time the molecular details behind the well-known mechanism of outer membrane stabilization by divalent cations. This confirms the relevance of the asymmetric models for future studies of outer membrane stability and antibiotic penetration.« less

Effect of Divalent Cation Removal on the Structure of Gram-Negative Bacterial Outer Membrane Models

DOE PAGES

Clifton, Luke A.; Skoda, Maximilian W. A.; Le Brun, Anton P.; ...

2014-12-09

The Gram-negative bacterial outer membrane (GNB-OM) is asymmetric in its lipid composition with a phospholipid-rich inner leaflet and an outer leaflet predominantly composed of lipopolysaccharides (LPS). LPS are polyanionic molecules, with numerous phosphate groups present in the lipid A and core oligosaccharide regions. The repulsive forces due to accumulation of the negative charges are screened and bridged by the divalent cations (Mg 2+ and Ca 2+) that are known to be crucial for the integrity of the bacterial OM. Indeed, chelation of divalent cations is a well-established method to permeabilize Gram-negative bacteria such as Escherichia coli. Here, we use X-raymore » and neutron reflectivity (XRR and NR, respectively) techniques to examine the role of calcium ions in the stability of a model GNB-OM. Using XRR we show that Ca 2+ binds to the core region of the rough mutant LPS (RaLPS) films, producing more ordered structures in comparison to divalent cation free monolayers. Using recently developed solid-supported models of the GNB-OM, we study the effect of calcium removal on the asymmetry of DPPC:RaLPS bilayers. We show that without the charge screening effect of divalent cations, the LPS is forced to overcome the thermodynamically unfavorable energy barrier and flip across the hydrophobic bilayer to minimize the repulsive electrostatic forces, resulting in about 20% mixing of LPS and DPPC between the inner and outer bilayer leaflets. These results reveal for the first time the molecular details behind the well-known mechanism of outer membrane stabilization by divalent cations. This confirms the relevance of the asymmetric models for future studies of outer membrane stability and antibiotic penetration.« less

Effect of Divalent Cation Removal on the Structure of Gram-Negative Bacterial Outer Membrane Models

PubMed Central

2014-01-01

The Gram-negative bacterial outer membrane (GNB-OM) is asymmetric in its lipid composition with a phospholipid-rich inner leaflet and an outer leaflet predominantly composed of lipopolysaccharides (LPS). LPS are polyanionic molecules, with numerous phosphate groups present in the lipid A and core oligosaccharide regions. The repulsive forces due to accumulation of the negative charges are screened and bridged by the divalent cations (Mg2+ and Ca2+) that are known to be crucial for the integrity of the bacterial OM. Indeed, chelation of divalent cations is a well-established method to permeabilize Gram-negative bacteria such as Escherichia coli. Here, we use X-ray and neutron reflectivity (XRR and NR, respectively) techniques to examine the role of calcium ions in the stability of a model GNB-OM. Using XRR we show that Ca2+ binds to the core region of the rough mutant LPS (RaLPS) films, producing more ordered structures in comparison to divalent cation free monolayers. Using recently developed solid-supported models of the GNB-OM, we study the effect of calcium removal on the asymmetry of DPPC:RaLPS bilayers. We show that without the charge screening effect of divalent cations, the LPS is forced to overcome the thermodynamically unfavorable energy barrier and flip across the hydrophobic bilayer to minimize the repulsive electrostatic forces, resulting in about 20% mixing of LPS and DPPC between the inner and outer bilayer leaflets. These results reveal for the first time the molecular details behind the well-known mechanism of outer membrane stabilization by divalent cations. This confirms the relevance of the asymmetric models for future studies of outer membrane stability and antibiotic penetration. PMID:25489959

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.

Size-controlled and redox-responsive supramolecular nanoparticles

PubMed Central

2015-01-01

Summary Control over the assembly and disassembly of nanoparticles is pivotal for their use as drug delivery vehicles. Here, we aim to form supramolecular nanoparticles (SNPs) by combining advantages of the reversible assembly properties of SNPs using host–guest interactions and of a stimulus-responsive moiety. The SNPs are composed of a core of positively charged poly(ethylene imine) grafted with β-cyclodextrin (CD) and a positively charged ferrocene (Fc)-terminated poly(amidoamine) dendrimer, with a monovalent stabilizer at the surface. Fc was chosen for its loss of CD-binding properties when oxidizing it to the ferrocenium cation. The ionic strength was shown to play an important role in controlling the aggregate growth. The attractive supramolecular and repulsive electrostatic interactions constitute a balance of forces in this system at low ionic strengths. At higher ionic strengths, the increased charge screening led to a loss of electrostatic repulsion and therefore to faster aggregate growth. A Job plot showed that a 1:1 stoichiometry of host and guest moieties gave the most efficient aggregate growth. Different stabilizers were used to find the optimal stopper to limit the growth. A weaker guest moiety was shown to be less efficient in stabilizing the SNPs. Also steric repulsion is important for achieving SNP stability. SNPs of controlled particle size and good stability (up to seven days) were prepared by fine-tuning the ratio of multivalent and monovalent interactions. Finally, reversibility of the SNPs was confirmed by oxidizing the Fc guest moieties in the core of the SNPs. PMID:26733345

Single-mode tunable laser emission in the single-exciton regime from colloidal nanocrystals

PubMed Central

Grivas, Christos; Li, Chunyong; Andreakou, Peristera; Wang, Pengfei; Ding, Ming; Brambilla, Gilberto; Manna, Liberato; Lagoudakis, Pavlos

2013-01-01

Whispering-gallery-mode resonators have been extensively used in conjunction with different materials for the development of a variety of photonic devices. Among the latter, hybrid structures, consisting of dielectric microspheres and colloidal core/shell semiconductor nanocrystals as gain media, have attracted interest for the development of microlasers and studies of cavity quantum electrodynamic effects. Here we demonstrate single-exciton, single-mode, spectrally tuned lasing from ensembles of optical antenna-designed, colloidal core/shell CdSe/CdS quantum rods deposited on silica microspheres. We obtain single-exciton emission by capitalizing on the band structure of the specific core/shell architecture that strongly localizes holes in the core, and the two-dimensional quantum confinement of electrons across the elongated shell. This creates a type-II conduction band alignment driven by coulombic repulsion that eliminates non-radiative multi-exciton Auger recombination processes, thereby inducing a large exciton–bi-exciton energy shift. Their ultra-low thresholds and single-mode, single-exciton emission make these hybrid lasers appealing for various applications, including quantum information processing. PMID:23974520

Hybrid metal–organic chalcogenide nanowires with electrically conductive inorganic core through diamondoid-directed assembly

DOE PAGES

Yan, Hao; Hohman, J. Nathan; Li, Fei Hua; ...

2016-12-26

Controlling inorganic structure and dimensionality through structure-directing agents is a versatile approach for new materials synthesis that has been used extensively for metal–organic frameworks and coordination polymers. However, the lack of ‘solid’ inorganic cores requires charge transport through single-atom chains and/or organic groups, limiting their electronic properties. Here, we report that strongly interacting diamondoid structure-directing agents guide the growth of hybrid metal–organic chalcogenide nanowires with solid inorganic cores having three-atom cross-sections, representing the smallest possible nanowires. The strong van der Waals attraction between diamondoids overcomes steric repulsion leading to a cis configuration at the active growth front, enabling face-on additionmore » of precursors for nanowire elongation. These nanowires have band-like electronic properties, low effective carrier masses and three orders-of-magnitude conductivity modulation by hole doping. Furthermore, this discovery highlights a previously unexplored regime of structure-directing agents compared with traditional surfactant, block copolymer or metal–organic framework linkers.« less

Highly excited bound-state resonances of short-range inverse power-law potentials

NASA Astrophysics Data System (ADS)

Hod, Shahar

2017-11-01

We study analytically the radial Schrödinger equation with long-range attractive potentials whose asymptotic behaviors are dominated by inverse power-law tails of the form V(r)=-β _n r^{-n} with n>2. In particular, assuming that the effective radial potential is characterized by a short-range infinitely repulsive core of radius R, we derive a compact analytical formula for the threshold energy E^{ {max}}_l=E^{ {max}}_l(n,β _n,R), which characterizes the most weakly bound-state resonance (the most excited energy level) of the quantum system.

Electron Pair Repulsion Responsible for the Peculiar Edge Effects and Surface Chemistry of Black Phosphorus.

PubMed

Kong, Xiang-Peng; Shen, Xiaomei; Jang, Joonkyung; Gao, Xingfa

2018-03-01

The electronic and optical properties of black phosphorus (black-P) are significantly modulated by fabricating the edges of this two-dimensional material. Electron lone pairs (ELPs) are ubiquitous in black-P, but their role in creating the edge effects of black-P is poorly understood. Using first-principle calculations, we report ELPs of black-P experience severe Coulomb repulsion and play a central role in creating the edge effects of black-P. We discover the outermost P atoms of the zigzag edges of black-PQDs are free of the Coulomb repulsion, but the P atoms of the armchair edges do experience the Coulomb repulsion. The Coulomb repulsion serves as a new chemical driving force to make electron donor-acceptor bonds with chemical groups bearing vacant orbitals. Our results provide insights into the mechanism responsible for the peculiar edge effects of black-P and highlight the opportunity to use the ELPs of black-P for their damage-free surface functionalization.

Nonlinear Dynamics of Multi-Component Bose-Einstein Condensates ---Anti-Gravity Transport and Vortex Chaos---

NASA Astrophysics Data System (ADS)

Nakamura, K.

Bose-Einstein condensate(BEC) provides a nice stage when the nonlinearSchrödinger equation plays a vital role. We study the dynamics of multi-component repulsive BEC in 2 dimensions with harmonic traps by using the nonlinear Schrödinger (or Gross-Pitaevskii) equation. Firstly we consider a driven two-component BEC with each component trapped in different vertical positions. The appropriate tuning of the oscillation frequency of the magnetic field leads to a striking anti-gravity transport of BEC. This phenomenon is a manifestation of macroscopic non-adiabatic tunneling in a system with two internal(electronic) degrees of freedom. The dynamics splits into a fast complex spatio-temporal oscillation of each condensate wavefunctions together with a slow levitation of the total center of mass. Secondly, we examine the three-component repulsive BEC in 2 dimensions in a harmonic trap in the absence of magnetic field, and construct a model of conservative chaos based on a picture of vortex molecules. We obtain an effective nonlinear dynamics for three vortex cores, which represents three charged particles under the uniform magnetic field with the repulsive inter-particle potential quadratic in the inter-vortex distance r_{ij} on short scale and logarithmic in r_{ij} on large scale. The vortices here acquire the inertia in marked contrast to the standard theory of point vortices since Onsager. We then explore ``the chaos in the three-body problem" in the context of vortices with inertia.

Construction of exchange repulsion in terms of the wave functions at QM/MM boundary region

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

Takahashi, Hideaki, E-mail: hideaki@m.tohoku.ac.jp; Umino, Satoru; Morita, Akihiro

2015-08-28

We developed a simple method to calculate exchange repulsion between a quantum mechanical (QM) solute and a molecular mechanical (MM) molecule in the QM/MM approach. In our method, the size parameter in the Buckingham type potential for the QM solute is directly determined in terms of the one-electron wave functions of the solute. The point of the method lies in the introduction of the exchange core function (ECF) defined as a Slater function which mimics the behavior of the exterior electron density at the QM/MM boundary region. In the present paper, the ECF was constructed in terms of the Becke-Rousselmore » (BR) exchange hole function. It was demonstrated that the ECF yielded by the BR procedure can faithfully reproduce the radial behavior of the electron density of a QM solute. The size parameter of the solute as well as the exchange repulsion are, then, obtained using the overlap model without any fitting procedure. To examine the efficiency of the method, it was applied to calculation of the exchange repulsions for minimal QM/MM systems, hydrogen-bonded water dimer, and H{sub 3}O{sup +}–H{sub 2}O. We found that our approach is able to reproduce the potential energy curves for these systems showing reasonable agreements with those given by accurate full quantum chemical calculations.« less

Measuring the effects of Coulomb repulsion via signal decay in an atmospheric pressure laser ionization ion mobility spectrometer.

PubMed

Ihlenborg, Marvin; Schuster, Ann-Kathrin; Grotemeyer, Juergen; Gunzer, Frank

2018-01-01

Using lasers in ion mobility spectrometry offers a lot of advantages compared to standard ionization sources. Especially, the ion yield can be drastically increased. It can, however, reach levels where the Coulomb repulsion leads to unwanted side effects. Here, we investigate how the Coulomb repulsion can be detected apart from the typical signal broadening by measuring effects created already in the reaction region and comparing them with corresponding finite element method simulations.

The role of local repulsion in superconductivity in the Hubbard-Holstein model

NASA Astrophysics Data System (ADS)

Lin, Chungwei; Wang, Bingnan; Teo, Koon Hoo

2017-01-01

We examine the superconducting solution in the Hubbard-Holstein model using Dynamical Mean Field Theory. The Holstein term introduces the site-independent Boson fields coupling to local electron density, and has two competing influences on superconductivity: The Boson field mediates the effective electron-electron attraction, which is essential for the S-wave electron pairing; the same coupling to the Boson fields also induces the polaron effect, which makes the system less metallic and thus suppresses superconductivity. The Hubbard term introduces an energy penalty U when two electrons occupy the same site, which is expected to suppress superconductivity. By solving the Hubbard-Holstein model using Dynamical Mean Field theory, we find that the Hubbard U can be beneficial to superconductivity under some circumstances. In particular, we demonstrate that when the Boson energy Ω is small, a weak local repulsion actually stabilizesthe S-wave superconducting state. This behavior can be understood as an interplay between superconductivity, the polaron effect, and the on-site repulsion: As the polaron effect is strong and suppresses superconductivity in the small Ω regime, the weak on-site repulsion reduces the polaron effect and effectively enhances superconductivity. Our calculation elucidates the role of local repulsion in the conventional S-wave superconductors.

Repulsive DNA-DNA interactions accelerate viral DNA packaging in phage Phi29.

PubMed

Keller, Nicholas; delToro, Damian; Grimes, Shelley; Jardine, Paul J; Smith, Douglas E

2014-06-20

We use optical tweezers to study the effect of attractive versus repulsive DNA-DNA interactions on motor-driven viral packaging. Screening of repulsive interactions accelerates packaging, but induction of attractive interactions by spermidine(3+) causes heterogeneous dynamics. Acceleration is observed in a fraction of complexes, but most exhibit slowing and stalling, suggesting that attractive interactions promote nonequilibrium DNA conformations that impede the motor. Thus, repulsive interactions facilitate packaging despite increasing the energy of the theoretical optimum spooled DNA conformation.

Axelrod models of social influence with cultural repulsion

NASA Astrophysics Data System (ADS)

Radillo-Díaz, Alejandro; Pérez, Luis A.; Del Castillo-Mussot, Marcelo

2009-12-01

Since both attractive and repulsive effects among agents are important in social systems, we present simulations of two models based on Axelrod’s homogenization mechanism that includes repulsion. These models are the repulsive model, where all individuals can repel, and the partially repulsive model where only a fraction of repelling agents are considered. In these two models, attractive dynamics is implemented for agents with the ability to repel each other only if the number of features shared by them is greater than a threshold parameter. Otherwise, repelling dynamics is used. In the repulsive model, the transition from a monocultural state to a fragmented one often occurs abruptly from one cultural-variability value to the next one and a second transition emerges. For the partially repulsive model, there are also two different transitions present: the initial one being as abrupt as the one found for the repulsive model, whereas the second one follows a less abrupt behavior and resembles that of the original Axelrod model. However, the second transition for this model occurrs from a partially fragmented state and not from a monocultural one.

Domain wall structure and interactions in 50 nm wide Cobalt nanowires

NASA Astrophysics Data System (ADS)

Tu, Kun-Hua; Ojha, Shuchi; Ross, Caroline A.

2018-05-01

Arrays of cobalt nanowires with widths of 50 nm, thickness of 5 and 20 nm and periodicity of 70 nm were fabricated by pattern transfer from a self-assembled block copolymer film. Transverse domain walls (DWs) were imaged by magnetic force microscopy, indicating repulsive interactions between DWs of the same sign in the 20 nm thick wires. Micromagnetic simulations were used to identify the interactions in the six distinct cases of a pair of transverse DWs in adjacent wires, considering all the possible combinations of head-to-head and tail-to-tail DWs and the orientation of the core magnetization. The boundary between repulsive and attractive DW interactions is mapped out for wires as a function of thickness, width and interwire spacing.

Self-accelerated Universe Induced by Repulsive Effects as an Alternative to Dark Energy and Modified Gravities

NASA Astrophysics Data System (ADS)

Luongo, Orlando; Quevedo, Hernando

2018-01-01

The existence of current-time universe's acceleration is usually modeled by means of two main strategies. The first makes use of a dark energy barotropic fluid entering by hand the energy-momentum tensor of Einstein's theory. The second lies on extending the Hilbert-Einstein action giving rise to the class of extended theories of gravity. In this work, we propose a third approach, derived as an intrinsic geometrical effect of space-time, which provides repulsive regions under certain circumstances. We demonstrate that the effects of repulsive gravity naturally emerge in the field of a homogeneous and isotropic universe. To this end, we use an invariant definition of repulsive gravity based upon the behavior of the curvature eigenvalues. Moreover, we show that repulsive gravity counterbalances the standard gravitational attraction influencing both late and early times of the universe evolution. This phenomenon leads to the present speed up and to the fast expansion due to the inflationary epoch. In so doing, we are able to unify both dark energy and inflation in a single scheme, showing that the universe changes its dynamics when {\\ddot{H}\\over H}=-2 \\dot{H}, at the repulsion onset time where this condition is satisfied. Further, we argue that the spatial scalar curvature can be taken as vanishing because it does not affect at all the emergence of repulsive gravity. We check the goodness of our approach through two cosmological fits involving the most recent union 2.1 supernova compilation.

Path planning for mobile robot using the novel repulsive force algorithm

NASA Astrophysics Data System (ADS)

Sun, Siyue; Yin, Guoqiang; Li, Xueping

2018-01-01

A new type of repulsive force algorithm is proposed to solve the problem of local minimum and the target unreachable of the classic Artificial Potential Field (APF) method in this paper. The Gaussian function that is related to the distance between the robot and the target is added to the traditional repulsive force, solving the problem of the goal unreachable with the obstacle nearby; variable coefficient is added to the repulsive force component to resize the repulsive force, which can solve the local minimum problem when the robot, the obstacle and the target point are in the same line. The effectiveness of the algorithm is verified by simulation based on MATLAB and actual mobile robot platform.

Lithium atoms on helium nanodroplets: Rydberg series and ionization dynamics

NASA Astrophysics Data System (ADS)

Lackner, Florian; Krois, Günter; Ernst, Wolfgang E.

2017-11-01

The electronic excitation spectrum of lithium atoms residing on the surface of helium nanodroplets is presented and analyzed employing a Rydberg-Ritz approach. Utilizing resonant two-photon ionization spectroscopy, two different Rydberg series have been identified: one assigned to the nS(Σ) series and the other with predominantly nP(Π) character. For high Rydberg states, which have been resolved up to n = 13, the surrounding helium effectively screens the valence electron from the Li ion core, as indicated by the apparent red-shift of Li transitions and lowered quantum defects on the droplet with respect to their free atom counterparts. For low n states, the screening effect is weakened and the prevailing repulsive interaction gives rise to strongly broadened and blue-shifted transitions. The red-shifts originate from the polarization of nearby He atoms by the positive Li ion core. As a consequence of this effect, the ionization threshold is lowered by 116 ± 10 cm-1 for Li on helium droplets with a radius of about 40 Å. Upon single-photon ionization, heavy complexes corresponding to Li ions attached to intact helium droplets are detected. We conclude that ionization close to the on-droplet ionization threshold triggers a dynamic process in which the Li ion core undergoes a transition from a surface site into the droplet.

Restricted Closed Shell Hartree Fock Roothaan Matrix Method Applied to Helium Atom Using Mathematica

ERIC Educational Resources Information Center

Acosta, César R.; Tapia, J. Alejandro; Cab, César

2014-01-01

Slater type orbitals were used to construct the overlap and the Hamiltonian core matrices; we also found the values of the bi-electron repulsion integrals. The Hartree Fock Roothaan approximation process starts with setting an initial guess value for the elements of the density matrix; with these matrices we constructed the initial Fock matrix.…

A new parameter-free soft-core potential for silica and its application to simulation of silica anomalies

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

Izvekov, Sergei, E-mail: sergiy.izvyekov.civ@mail.mil; Rice, Betsy M.

2015-12-28

A core-softening of the effective interaction between oxygen atoms in water and silica systems and its role in developing anomalous thermodynamic, transport, and structural properties have been extensively debated. For silica, the progress with addressing these issues has been hampered by a lack of effective interaction models with explicit core-softening. In this work, we present an extension of a two-body soft-core interatomic force field for silica recently reported by us [S. Izvekov and B. M. Rice, J. Chem. Phys. 136(13), 134508 (2012)] to include three-body forces. Similar to two-body interaction terms, the three-body terms are derived using parameter-free force-matching ofmore » the interactions from ab initio MD simulations of liquid silica. The derived shape of the O–Si–O three-body potential term affirms the existence of repulsion softening between oxygen atoms at short separations. The new model shows a good performance in simulating liquid, amorphous, and crystalline silica. By comparing the soft-core model and a similar model with the soft-core suppressed, we demonstrate that the topology reorganization within the local tetrahedral network and the O–O core-softening are two competitive mechanisms responsible for anomalous thermodynamic and kinetic behaviors observed in liquid and amorphous silica. The studied anomalies include the temperature of density maximum locus and anomalous diffusivity in liquid silica, and irreversible densification of amorphous silica. We show that the O–O core-softened interaction enhances the observed anomalies primarily through two mechanisms: facilitating the defect driven structural rearrangements of the silica tetrahedral network and modifying the tetrahedral ordering induced interactions toward multiple characteristic scales, the feature which underlies the thermodynamic anomalies.« less

Hard-X-Ray-Induced Multistep Ultrafast Dissociation

NASA Astrophysics Data System (ADS)

Travnikova, Oksana; Marchenko, Tatiana; Goldsztejn, Gildas; Jänkälä, Kari; Sisourat, Nicolas; Carniato, Stéphane; Guillemin, Renaud; Journel, Loïc; Céolin, Denis; Püttner, Ralph; Iwayama, Hiroshi; Shigemasa, Eiji; Piancastelli, Maria Novella; Simon, Marc

2016-05-01

Creation of deep core holes with very short (τ ≤1 fs ) lifetimes triggers a chain of relaxation events leading to extensive nuclear dynamics on a few-femtosecond time scale. Here we demonstrate a general multistep ultrafast dissociation on an example of HCl following Cl 1 s →σ* excitation. Intermediate states with one or multiple holes in the shallower core electron shells are generated in the course of the decay cascades. The repulsive character and large gradients of the potential energy surfaces of these intermediates enable ultrafast fragmentation after the absorption of a hard x-ray photon.

Test of parameter-free local pseudopotential for the study of dynamical elastic constants - Cu as a prototype

NASA Astrophysics Data System (ADS)

Bhatia, K. G.; Vyas, S. M.; Patel, A. B.; Bhatt, N. K.; Vyas, P. R.; Gohel, V. B.

2018-05-01

Using parameter-free (first principles local) pseudopotential, in the present communication we have calculated dynamical elastic constants (C11, C12 and C44), bulk modulus (B), shear modulus (µp), Young's modulus (Y) and Poisson's ratio (σ) in long wavelength limit. Our computed results are well agreed for C44 and B with experiment and with other theoretical results obtained within framework of second order perturbation pseudopotential theory. From the present study we conclude that pseudopotential used contain s-p hybridization and no extra term is required to account core-core repulsion.

Strong collective attraction in colloidal clusters on a liquid-air interface.

PubMed

Pergamenshchik, V M

2009-01-01

It is shown that in a cluster of many colloids, trapped at a liquid-air interface, the well-known vertical-force-induced pairwise logarithmic attraction changes to a strongly enhanced power-law attraction. In large two-dimensional clusters, the attraction energy scales as the inverse square of the distance between colloids. The enhancement is given by the ratio eta = (square of the capillary length) / (interface surface area per colloid) and can be as large as 10;{5} . This explains why a very small vertical force on colloids, which is too weak to bring two of them together, can stabilize many-body structures on a liquid-air interface. The profile of a cluster is shown to consist of a large slow collective envelope modulated by a fast low-amplitude perturbation due to individual colloids. A closed equation for the slow envelope, which incorporates an arbitrary power-law repulsion between colloids, is derived. For example, this equation is solved for a large circular cluster with the hard-core colloid repulsion. It is suggested that the predicted effect is responsible for mysterious stabilization of colloidal structures observed in experiments on a surface of isotropic liquid and nematic liquid crystal.

Thermodynamics of strongly coupled repulsive Yukawa particles in ambient neutralizing plasma: Thermodynamic instability and the possibility of observation in fine particle plasmas

NASA Astrophysics Data System (ADS)

Totsuji, Hiroo

2008-07-01

The thermodynamics is analyzed for a system composed of particles with hard cores, interacting via the repulsive Yukawa potential (Yukawa particulates), and neutralizing ambient (background) plasma. An approximate equation of state is given with proper account of the contribution of ambient plasma and it is shown that there exists a possibility for the total isothermal compressibility of Yukawa particulates and ambient plasma to diverge when the coupling between Yukawa particulates is sufficiently strong. In this case, the system undergoes a transition into separated phases with different densities and we have a critical point for this phase separation. Examples of approximate phase diagrams related to this transition are given. It is emphasized that the critical point can be in the solid phase and we have the possibility to observe a solid-solid phase separation. The applicability of these results to fine particle plasmas is investigated. It is shown that, though the values of the characteristic parameters are semiquantitative due to the effects not described by this model, these phenomena are expected to be observed in fine particle plasmas, when approximately isotropic bulk systems are realized with a very strong coupling between fine particles.

Freezing of simple systems using density functional theory

NASA Astrophysics Data System (ADS)

de Kuijper, A.; Vos, W. L.; Barrat, J.-L.; Hansen, J.-P.; Schouten, J. A.

1990-10-01

Density functional theory (DFT) has been applied to the study of the fluid-solid transition in systems with realistic potentials (soft cores and attractive forces): the purely repulsive WCA Lennard-Jones reference potential (LJT), the full Lennard-Jones potential (LJ) and the exponential-6 potential appropriate for helium and hydrogen. Three different DFT formalisms were used: the formulation of Haymet and Oxtoby (HO) and the new theories of Denton and Ashcroft (MWDA) and of Baus (MELA). The results for the melting pressure are compared with recent simulation and experimental data. The results of the HO version are always too high, the deviation increasing when going from the repulsive Lennard-Jones to the exponential-6 potential of H2. The MWDA gives too low results for the repulsive Lennard-Jones potential. At low temperatures, it fails for the full LJ potential while at high temperatures it is in good agreement. Including the attraction as a mean-field correction gives good results also for low temperatures. The MWDA results are too high for the exponential-6 potentials. The MELA fails completely for the LJT potential and the hydrogen exponential-6 potential, since it does not give a stable solid phase.

Motion direction discrimination training reduces perceived motion repulsion.

PubMed

Jia, Ke; Li, Sheng

2017-04-01

Participants often exaggerate the perceived angular separation between two simultaneously presented motion stimuli, which is referred to as motion repulsion. The overestimation helps participants differentiate between the two superimposed motion directions, yet it causes the impairment of direction perception. Since direction perception can be refined through perceptual training, we here attempted to investigate whether the training of a direction discrimination task changes the amount of motion repulsion. Our results showed a direction-specific learning effect, which was accompanied by a reduced amount of motion repulsion both for the trained and the untrained directions. The reduction of the motion repulsion disappeared when the participants were trained on a luminance discrimination task (control experiment 1) or a speed discrimination task (control experiment 2), ruling out any possible interpretation in terms of adaptation or training-induced attentional bias. Furthermore, training with a direction discrimination task along a direction 150° away from both directions in the transparent stimulus (control experiment 3) also had little effect on the amount of motion repulsion, ruling out the contribution of task learning. The changed motion repulsion observed in the main experiment was consistent with the prediction of the recurrent model of perceptual learning. Therefore, our findings demonstrate that training in direction discrimination can benefit the precise direction perception of the transparent stimulus and provide new evidence for the recurrent model of perceptual learning.

Comment on ;Acceleration of particles to high energy via gravitational repulsion in the Schwarzschild field; [Astropart. Phys. 86 (2017) 18-20

NASA Astrophysics Data System (ADS)

Spallicci, Alessandro D. A. M.

2017-09-01

Comments are due on a recent paper by McGruder III (2017) in which the author deals with the concept of gravitational repulsion in the context of the Schwarzschild-Droste solution. Repulsion (deceleration) for ingoing particles into a black hole is a concept proposed several times starting from Droste himself in 1916. It is a coordinate effect appearing to an observer at a remote distance from the black hole and when coordinate time is employed. Repulsion has no bearing and relation to the local physics of the black hole, and moreover it cannot be held responsible for accelerating outgoing particles. Thereby, the energy boost of cosmic rays cannot be produced by repulsion.

Phase stability in the two-dimensional anisotropic boson Hubbard Hamiltonian

DOE PAGES

Ying, T.; Batrouni, G. G.; Rousseau, V. G.; ...

2013-05-15

The two dimensional square lattice hard-core boson Hubbard model with near neighbor interactions has a ‘checkerboard’ charge density wave insulating phase at half-filling and sufficiently large intersite repulsion. When doped, rather than forming a supersolid phase in which long range charge density wave correlations coexist with a condensation of superfluid defects, the system instead phase separates. However, it is known that there are other lattice geometries and interaction patterns for which such coexistence takes place. In this paper we explore the possibility that anisotropic hopping or anisotropic near neighbor repulsion might similarly stabilize the square lattice supersolid. Lastly, by consideringmore » the charge density wave structure factor and superfluid density for different ratios of interaction strength and hybridization in the ˆx and ˆy directions, we conclude that phase separation still occurs.« less

Structure of the Repulsive Guidance Molecule (RGM)—Neogenin Signaling Hub

PubMed Central

Bell, Christian H.; Bishop, Benjamin; Tang, Chenxiang; Gilbert, Robert J.C.; Aricescu, A. Radu; Pasterkamp, R. Jeroen; Siebold, Christian

2016-01-01

Repulsive guidance molecule family members (RGMs) control fundamental and diverse cellular processes, including motility and adhesion, immune cell regulation, and systemic iron metabolism. However, it is not known how RGMs initiate signaling through their common cell-surface receptor, neogenin (NEO1). Here, we present crystal structures of the NEO1 RGM-binding region and its complex with human RGMB (also called dragon). The RGMB structure reveals a previously unknown protein fold and a functionally important autocatalytic cleavage mechanism and provides a framework to explain numerous disease-linked mutations in RGMs. In the complex, two RGMB ectodomains conformationally stabilize the juxtamembrane regions of two NEO1 receptors in a pH-dependent manner. We demonstrate that all RGM-NEO1 complexes share this architecture, which therefore represents the core of multiple signaling pathways. PMID:23744777

Sparkle model for AM1 calculation of lanthanide complexes: improved parameters for europium.

PubMed

Rocha, Gerd B; Freire, Ricardo O; Da Costa, Nivan B; De Sá, Gilberto F; Simas, Alfredo M

2004-04-05

In the present work, we sought to improve our sparkle model for the calculation of lanthanide complexes, SMLC,in various ways: (i) inclusion of the europium atomic mass, (ii) reparametrization of the model within AM1 from a new response function including all distances of the coordination polyhedron for tris(acetylacetonate)(1,10-phenanthroline) europium(III), (iii) implementation of the model in the software package MOPAC93r2, and (iv) inclusion of spherical Gaussian functions in the expression which computes the core-core repulsion energy. The parametrization results indicate that SMLC II is superior to the previous version of the model because Gaussian functions proved essential if one requires a better description of the geometries of the complexes. In order to validate our parametrization, we carried out calculations on 96 europium(III) complexes, selected from Cambridge Structural Database 2003, and compared our predicted ground state geometries with the experimental ones. Our results show that this new parametrization of the SMLC model, with the inclusion of spherical Gaussian functions in the core-core repulsion energy, is better capable of predicting the Eu-ligand distances than the previous version. The unsigned mean error for all interatomic distances Eu-L, in all 96 complexes, which, for the original SMLC is 0.3564 A, is lowered to 0.1993 A when the model was parametrized with the inclusion of two Gaussian functions. Our results also indicate that this model is more applicable to europium complexes with beta-diketone ligands. As such, we conclude that this improved model can be considered a powerful tool for the study of lanthanide complexes and their applications, such as the modeling of light conversion molecular devices.

Going beyond the second virial coefficient in the hadron resonance gas model

NASA Astrophysics Data System (ADS)

Bugaev, K. A.; Sagun, V. V.; Ivanytskyi, A. I.; Yakimenko, I. P.; Nikonov, E. G.; Taranenko, A. V.; Zinovjev, G. M.

2018-02-01

We develop a novel formulation of the hadron resonance gas model which, besides a hard-core repulsion, explicitly accounts for the surface tension induced by the interaction between the particles. Such an equation of state allows us to go beyond the Van der Waals approximation for any number of different hard-core radii. A comparison with the Carnahan-Starling equation of state shows that the new model is valid for packing fractions 0.2-0.22, while the usual Van der Waals model is inapplicable at packing fractions above 0.1-0.11. Moreover, it is shown that the equation of state with induced surface tension is softer than the one of hard spheres and remains causal at higher particle densities. The great advantage of our model is that there are only two equations to be solved and neither their number nor their form depend on the values of the hard-core radii used for different hadronic resonances. Such an advantage leads to a significant mathematical simplification compared to other versions of truly multi-component hadron resonance gas models. Using this equation of state we obtain a high-quality fit of the ALICE hadron multiplicities measured at the center-of-mass energy 2.76 TeV per nucleon and we find that the dependence of χ2 / ndf on the temperature has a single global minimum in the traditional hadron resonance gas model with the multi-component hard-core repulsion. Also we find two local minima of χ2 / ndf in the model in which the proper volume of each hadron is proportional to its mass. However, it is shown that in the latter model a second local minimum located at higher temperatures always appears far above the limit of its applicability.

Single-particle potential of the Λ hyperon in nuclear matter with chiral effective field theory NLO interactions including effects of Y N N three-baryon interactions

NASA Astrophysics Data System (ADS)

Kohno, M.

2018-03-01

Adopting hyperon-nucleon and hyperon-nucleon-nucleon interactions parametrized in chiral effective field theory, single-particle potentials of the Λ and Σ hyperons are evaluated in symmetric nuclear matter and in pure neutron matter within the framework of lowest-order Bruckner theory. The chiral NLO interaction bears strong Λ N -Σ N coupling. Although the Λ potential is repulsive if the coupling is switched off, the Λ N -Σ N correlation brings about the attraction consistent with empirical data. The Σ potential is repulsive, which is also consistent with empirical information. The interesting result is that the Λ potential becomes shallower beyond normal density. This provides the possibility of solving the hyperon puzzle without introducing ad hoc assumptions. The effects of the Λ N N -Λ N N and Λ N N -Σ N N three-baryon forces are considered. These three-baryon forces are first reduced to normal-ordered effective two-baryon interactions in nuclear matter and then incorporated in the G -matrix equation. The repulsion from the Λ N N -Λ N N interaction is of the order of 5 MeV at normal density and becomes larger with increasing density. The effects of the Λ N N -Σ N N coupling compensate the repulsion at normal density. The net effect of the three-baryon interactions on the Λ single-particle potential is repulsive at higher densities.

Metal-ligand bond directionality in the M2-NH3 complexes (M = Cu, Ag and Au)

NASA Astrophysics Data System (ADS)

Eskandari, K.; Ebadinejad, F.

2018-05-01

The metal-ligand bonds in the M2-NH3 complexes (M = Au, Ag and Cu) are directional and the M-M-N angles tend to be linear. Natural energy decomposition analysis (NEDA) and localised molecular orbital energy decomposition analysis (LMOEDA) approaches indicate that the metal-ligand bonds in these complexes are mainly electrostatic in nature, however, the electrostatic is not the cause of the linearity of M-M-N arrangements. Instead, NEDA shows that the charge transfer and core repulsion are mainly responsible for the directionality of these bonds. In the LMOEDA point of view, the repulsion term is the main reason for the linearity of these complexes. Interacting quantum atoms (IQA) analysis shows that inter-atomic and inter-fragment interactions favour the nonlinear arrangements; however, these terms are compensated by the atomic self-energies, which stabilise the linear structure.

Self diffusion of interacting membrane proteins.

PubMed Central

Abney, J R; Scalettar, B A; Owicki, J C

1989-01-01

A two-dimensional version of the generalized Smoluchowski equation is used to analyze the time (or distance) dependent self diffusion of interacting membrane proteins in concentrated membrane systems. This equation provides a well established starting point for descriptions of the diffusion of particles that interact through both direct and hydrodynamic forces; in this initial work only the effects of direct interactions are explicitly considered. Data describing diffusion in the presence of hard-core repulsions, soft repulsions, and soft repulsions with weak attractions are presented. The effect that interactions have on the self-diffusion coefficient of a real protein molecule from mouse liver gap junctions is also calculated. The results indicate that self diffusion is always inhibited by direct interactions; this observation is interpreted in terms of the caging that will exist at finite protein concentration. It is also noted that, over small distance scales, the diffusion coefficient is determined entirely by the very strong Brownian forces; therefore, as a function of displacement the self-diffusion coefficient decays (rapidly) from its value at infinite dilution to its steady-state interaction-averaged value. The steady-state self-diffusion coefficient describes motion over distance scales that range from approximately 10 nm to cellular dimensions and is the quantity measured in fluorescence recovery after photobleaching experiments. The short-ranged behavior of the diffusion coefficient is important on the interparticle-distance scale and may therefore influence the rate at which nearest-neighbor collisional processes take place. The hard-disk theoretical results presented here are in excellent agreement with lattice Monte-Carlo results obtained by other workers. The concentration dependence of experimentally measured diffusion coefficients of antibody-hapten complexes bound to the membrane surface is consistent with that predicted by the theory. The variation in experimental diffusion coefficients of integral membrane proteins is greater than that predicted by the theory, and may also reflect protein-induced perturbations in membrane viscosity. PMID:2720077

Local magnetic moments in iron and nickel at ambient and Earth's core conditions.

PubMed

Hausoel, A; Karolak, M; Şaşιoğlu, E; Lichtenstein, A; Held, K; Katanin, A; Toschi, A; Sangiovanni, G

2017-07-12

Some Bravais lattices have a particular geometry that can slow down the motion of Bloch electrons by pre-localization due to the band-structure properties. Another known source of electronic localization in solids is the Coulomb repulsion in partially filled d or f orbitals, which leads to the formation of local magnetic moments. The combination of these two effects is usually considered of little relevance to strongly correlated materials. Here we show that it represents, instead, the underlying physical mechanism in two of the most important ferromagnets: nickel and iron. In nickel, the van Hove singularity has an unexpected impact on the magnetism. As a result, the electron-electron scattering rate is linear in temperature, in violation of the conventional Landau theory of metals. This is true even at Earth's core pressures, at which iron is instead a good Fermi liquid. The importance of nickel in models of geomagnetism may have therefore to be reconsidered.

Local magnetic moments in iron and nickel at ambient and Earth’s core conditions

PubMed Central

Hausoel, A.; Karolak, M.; Şaşιoğlu, E.; Lichtenstein, A.; Held, K.; Katanin, A.; Toschi, A.; Sangiovanni, G.

2017-01-01

Some Bravais lattices have a particular geometry that can slow down the motion of Bloch electrons by pre-localization due to the band-structure properties. Another known source of electronic localization in solids is the Coulomb repulsion in partially filled d or f orbitals, which leads to the formation of local magnetic moments. The combination of these two effects is usually considered of little relevance to strongly correlated materials. Here we show that it represents, instead, the underlying physical mechanism in two of the most important ferromagnets: nickel and iron. In nickel, the van Hove singularity has an unexpected impact on the magnetism. As a result, the electron–electron scattering rate is linear in temperature, in violation of the conventional Landau theory of metals. This is true even at Earth’s core pressures, at which iron is instead a good Fermi liquid. The importance of nickel in models of geomagnetism may have therefore to be reconsidered. PMID:28799538

On spatial attention and its field size on the repulsion effect

PubMed Central

Cutrone, Elizabeth K.; Heeger, David J.; Carrasco, Marisa

2018-01-01

We investigated the attentional repulsion effect—stimuli appear displaced further away from attended locations—in three experiments: one with exogenous (involuntary) attention, and two with endogenous (voluntary) attention with different attention-field sizes. It has been proposed that differences in attention-field size can account for qualitative differences in neural responses elicited by attended stimuli. We used psychophysical comparative judgments and manipulated either exogenous attention via peripheral cues or endogenous attention via central cues and a demanding rapid serial visual presentation task. We manipulated the attention field size of endogenous attention by presenting streams of letters at two specific locations or at two of many possible locations during each block. We found a robust attentional repulsion effect in all three experiments: with endogenous and exogenous attention and with both attention-field sizes. These findings advance our understanding of the influence of spatial attention on the perception of visual space and help relate this repulsion effect to possible neurophysiological correlates.

Three-body effects in Casimir-Polder repulsion

NASA Astrophysics Data System (ADS)

Milton, Kimball A.; Abalo, E. K.; Parashar, Prachi; Pourtolami, Nima; Brevik, Iver; Ellingsen, Simen Å.; Buhmann, Stefan Yoshi; Scheel, Stefan

2015-04-01

In this paper we study an archetypical scenario in which repulsive Casimir-Polder forces between an atom or molecule and two macroscopic bodies can be achieved. This is an extension of previous studies of the interaction between a polarizable atom and a wedge, in which repulsion occurs if the atom is sufficiently anisotropic and close enough to the symmetry plane of the wedge. A similar repulsion occurs if such an atom passes a thin cylinder or a wire. An obvious extension is to compute the interaction between such an atom and two facing wedges, which includes as a special case the interaction of an atom with a conducting screen possessing a slit, or between two parallel wires. To this end we further extend the electromagnetic multiple-scattering formalism for three-body interactions. To test this machinery we reinvestigate the interaction of a polarizable atom between two parallel conducting plates. In that case, three-body effects are shown to be small and are dominated by three- and four-scattering terms. The atom-wedge calculation is illustrated by an analogous scalar situation, described in the Appendix. The wedge-wedge-atom geometry is difficult to analyze because this is a scale-free problem. However, it is not so hard to investigate the three-body corrections to the interaction between an anisotropic atom or nanoparticle and a pair of parallel conducting cylinders and show that the three-body effects are very small and do not affect the Casimir-Polder repulsion at large distances between the cylinders. Finally, we consider whether such highly anisotropic atoms needed for repulsion are practically realizable. Since this appears rather difficult to accomplish, it may be more feasible to observe such effects with highly anisotropic nanoparticles.

Coulomb-repulsion-assisted double ionization from doubly excited states of argon

NASA Astrophysics Data System (ADS)

Liao, Qing; Winney, Alexander H.; Lee, Suk Kyoung; Lin, Yun Fei; Adhikari, Pradip; Li, Wen

2017-08-01

We report a combined experimental and theoretical study to elucidate nonsequential double-ionization dynamics of argon atoms at laser intensities near and below the recollision-induced ionization threshold. Three-dimensional momentum measurements of two electrons arising from strong-field nonsequential double ionization are achieved with a custom-built electron-electron-ion coincidence apparatus, showing laser intensity-dependent Coulomb repulsion effect between the two outgoing electrons. Furthermore, a previously predicted feature of double ionization from doubly excited states is confirmed in the distributions of sum of two-electron momenta. A classical ensemble simulation suggests that Coulomb-repulsion-assisted double ionization from doubly excited states is at play at low laser intensity. This mechanism can explain the dependence of Coulomb repulsion effect on the laser intensity, as well as the transition from side-by-side to back-to-back dominant emission along the laser polarization direction.

Embedding beyond electrostatics-The role of wave function confinement.

PubMed

Nåbo, Lina J; Olsen, Jógvan Magnus Haugaard; Holmgaard List, Nanna; Solanko, Lukasz M; Wüstner, Daniel; Kongsted, Jacob

2016-09-14

We study excited states of cholesterol in solution and show that, in this specific case, solute wave-function confinement is the main effect of the solvent. This is rationalized on the basis of the polarizable density embedding scheme, which in addition to polarizable embedding includes non-electrostatic repulsion that effectively confines the solute wave function to its cavity. We illustrate how the inclusion of non-electrostatic repulsion results in a successful identification of the intense π → π(∗) transition, which was not possible using an embedding method that only includes electrostatics. This underlines the importance of non-electrostatic repulsion in quantum-mechanical embedding-based methods.

Polymer dynamics under cylindrical confinement featuring a locally repulsive surface: A quasielastic neutron scattering study.

PubMed

Krutyeva, M; Pasini, S; Monkenbusch, M; Allgaier, J; Maiz, J; Mijangos, C; Hartmann-Azanza, B; Steinhart, M; Jalarvo, N; Richter, D

2017-05-28

We investigated the effect of intermediate cylindrical confinement with locally repulsive walls on the segmental and entanglement dynamics of a polymer melt by quasielastic neutron scattering. As a reference, the corresponding polymer melt was measured under identical conditions. The locally repulsive confinement was realized by hydrophilic anodic alumina nanopores with a diameter of 20 nm. The end-to-end distance of the hydrophobic infiltrated polyethylene-alt-propylene was close to this diameter. In the case of hard wall repulsion with negligible local attraction, several simulations predicted an acceleration of segmental dynamics close to the wall. Other than in attractive or neutral systems, where the segmental dynamics is slowed down, we found that the segmental dynamics in the nanopores is identical to the local mobility in the bulk. Even under very careful scrutiny, we could not find any acceleration of the surface-near segmental motion. On the larger time scale, the neutron spin-echo experiment showed that the Rouse relaxation was not altered by confinement effects. Also the entanglement dynamics was not affected. Thus at moderate confinement conditions, facilitated by locally repulsive walls, the dynamics remains as in the bulk melt, a result that is not so clear from simulations.

Polymer dynamics under cylindrical confinement featuring a locally repulsive surface: A quasielastic neutron scattering study

NASA Astrophysics Data System (ADS)

Krutyeva, M.; Pasini, S.; Monkenbusch, M.; Allgaier, J.; Maiz, J.; Mijangos, C.; Hartmann-Azanza, B.; Steinhart, M.; Jalarvo, N.; Richter, D.

2017-05-01

We investigated the effect of intermediate cylindrical confinement with locally repulsive walls on the segmental and entanglement dynamics of a polymer melt by quasielastic neutron scattering. As a reference, the corresponding polymer melt was measured under identical conditions. The locally repulsive confinement was realized by hydrophilic anodic alumina nanopores with a diameter of 20 nm. The end-to-end distance of the hydrophobic infiltrated polyethylene-alt-propylene was close to this diameter. In the case of hard wall repulsion with negligible local attraction, several simulations predicted an acceleration of segmental dynamics close to the wall. Other than in attractive or neutral systems, where the segmental dynamics is slowed down, we found that the segmental dynamics in the nanopores is identical to the local mobility in the bulk. Even under very careful scrutiny, we could not find any acceleration of the surface-near segmental motion. On the larger time scale, the neutron spin-echo experiment showed that the Rouse relaxation was not altered by confinement effects. Also the entanglement dynamics was not affected. Thus at moderate confinement conditions, facilitated by locally repulsive walls, the dynamics remains as in the bulk melt, a result that is not so clear from simulations.

Raman non-coincidence effect of boroxol ring: The interplay between repulsion and attraction forces in the glassy, supercooled and liquid state

NASA Astrophysics Data System (ADS)

Kalampounias, Angelos G.; Papatheodorou, George N.

2018-06-01

Temperature dependent Raman spectra of boric oxide have been measured in a temperature range covering the glassy, supercooled and liquid state. The shift of the isotropic band assigned to boroxol rings relative to the anisotropic component upon heating the glass is measured and attributed to the Raman non-coincidence effect. The measured shift is associated with the competition between attraction and repulsion forces with increasing temperature. The relation of dephasing and orientational relaxation times to the non-coincidence effect of the condensed phases has been examined. We discuss our results in the framework of the current phenomenological status of the field in an attempt to separate the attraction and repulsion contributions corresponding to the observed non-coincidence effect.

Repulsive Effect for Unbound High Energy Particles Along Rotation Axis in Kerr-Taub-NUT Spacetime

NASA Astrophysics Data System (ADS)

Zhang, Lu; Chen, Song-Bai

2018-04-01

We have investigated the acceleration of the unbound high energy particles moving along the rotation axis in the Kerr-Taub-NUT spacetime, and then study the dependence of the repulsive effects on the NUT charge for the particles in the spacetime. Whether the repulsive effects with the NUT charge become stronger depends on the Carter constant, the position and velocity of the particles themselves. We also present numerically the changes of the observable velocity and acceleration with the NUT charge for the unbound particles in the Kerr-Taub-NUT spacetime. Supported by the Scientific Research Fund of Hunan Provincial Education Department under Grant No. 17A124, and the Construct Program of Key Disciplines in Hunan Province

Efficient two-component relativistic method for large systems

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

Nakai, Hiromi; Research Institute for Science and Engineering, Waseda University, Tokyo 169-8555; CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012

This paper reviews a series of theoretical studies to develop efficient two-component (2c) relativistic method for large systems by the author’s group. The basic theory is the infinite-order Douglas-Kroll-Hess (IODKH) method for many-electron Dirac-Coulomb Hamiltonian. The local unitary transformation (LUT) scheme can effectively produce the 2c relativistic Hamiltonian, and the divide-and-conquer (DC) method can achieve linear-scaling of Hartree-Fock and electron correlation methods. The frozen core potential (FCP) theoretically connects model potential calculations with the all-electron ones. The accompanying coordinate expansion with a transfer recurrence relation (ACE-TRR) scheme accelerates the computations of electron repulsion integrals with high angular momenta and longmore » contractions.« less

Gravastars in f (R ,T ) gravity

NASA Astrophysics Data System (ADS)

Das, Amit; Ghosh, Shounak; Guha, B. K.; Das, Swapan; Rahaman, Farook; Ray, Saibal

2017-06-01

We propose a unique stellar model under the f (R ,T ) gravity by using the conjecture of Mazur-Mottola [P. Mazur and E. Mottola, Report No. LA-UR-01-5067, P. Mazur and E. Mottola, Proc. Natl. Acad. Sci. USA 101, 9545 (2004), 10.1073/pnas.0402717101] which is known as gravastar and a viable alternative to the black hole as available in literature. This gravastar is described by the three different regions, viz., (I) Interior core region, (II) Intermediate thin shell, and (III) Exterior spherical region. The pressure within the interior region is equal to the constant negative matter density which provides a repulsive force over the thin spherical shell. This thin shell is assumed to be formed by a fluid of ultrarelativistic plasma and the pressure, which is directly proportional to the matter-energy density according to Zel'dovich's conjecture of stiff fluid [Y. B. Zel'dovich, Mon. Not. R. Astron. Soc. 160, 1 (1972), 10.1093/mnras/160.1.1P], does counterbalance the repulsive force exerted by the interior core region. The exterior spherical region is completely vacuum and assumed to be de Sitter spacetime which can be described by the Schwarzschild solution. Under this specification we find out a set of exact and singularity-free solution of the gravastar which presents several other physically valid features within the framework of alternative gravity.

d -wave superconductivity in the presence of nearest-neighbor Coulomb repulsion

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

Jiang, M.; Hahner, U. R.; Schulthess, T. C.

Dynamic cluster quantum Monte Carlo calculations for a doped two-dimensional extended Hubbard model are used to study the stability and dynamics of d-wave pairing when a nearest-neighbor Coulomb repulsion V is present in addition to the on-site Coulomb repulsion U. We find that d-wave pairing and the superconducting transition temperature Tc are only weakly suppressed as long as V does not exceed U/2. This stability is traced to the strongly retarded nature of pairing that allows the d-wave pairs to minimize the repulsive effect of V. When V approaches U/2, large momentum charge fluctuations are found to become important andmore » to give rise to a more rapid suppression of d-wave pairing and T c than for smaller V.« less

Separating the effects of repulsive and attractive forces on the phase diagram, interfacial, and critical properties of simple fluids

NASA Astrophysics Data System (ADS)

Fuentes-Herrera, M.; Moreno-Razo, J. A.; Guzmán, O.; López-Lemus, J.; Ibarra-Tandi, B.

2016-06-01

Molecular simulations in the canonical and isothermal-isobaric ensembles were performed to study the effect of varying the shape of the intermolecular potential on the phase diagram, critical, and interfacial properties of model fluids. The molecular interactions were modeled by the Approximate Non-Conformal (ANC) theory potentials. Unlike the Lennard-Jones or Morse potentials, the ANC interactions incorporate parameters (called softnesses) that modulate the steepness of the potential in their repulsive and attractive parts independently. This feature allowed us to separate unambiguously the role of each region of the potential on setting the thermophysical properties. In particular, we found positive linear correlation between all critical coordinates and the attractive and repulsive softness, except for the critical density and the attractive softness which are negatively correlated. Moreover, we found that the physical properties related to phase coexistence (such as span of the liquid phase between the critical and triple points, variations in the P-T vaporization curve, interface width, and surface tension) are more sensitive to changes in the attractive softness than to the repulsive one. Understanding the different roles of attractive and repulsive forces on phase coexistence may contribute to developing more accurate models of liquids and their mixtures.

Separating the effects of repulsive and attractive forces on the phase diagram, interfacial, and critical properties of simple fluids.

PubMed

Fuentes-Herrera, M; Moreno-Razo, J A; Guzmán, O; López-Lemus, J; Ibarra-Tandi, B

2016-06-07

Molecular simulations in the canonical and isothermal-isobaric ensembles were performed to study the effect of varying the shape of the intermolecular potential on the phase diagram, critical, and interfacial properties of model fluids. The molecular interactions were modeled by the Approximate Non-Conformal (ANC) theory potentials. Unlike the Lennard-Jones or Morse potentials, the ANC interactions incorporate parameters (called softnesses) that modulate the steepness of the potential in their repulsive and attractive parts independently. This feature allowed us to separate unambiguously the role of each region of the potential on setting the thermophysical properties. In particular, we found positive linear correlation between all critical coordinates and the attractive and repulsive softness, except for the critical density and the attractive softness which are negatively correlated. Moreover, we found that the physical properties related to phase coexistence (such as span of the liquid phase between the critical and triple points, variations in the P-T vaporization curve, interface width, and surface tension) are more sensitive to changes in the attractive softness than to the repulsive one. Understanding the different roles of attractive and repulsive forces on phase coexistence may contribute to developing more accurate models of liquids and their mixtures.

Polymer dynamics under cylindrical confinement featuring a locally repulsive surface: A quasielastic neutron scattering study

DOE PAGES

Krutyeva, M.; Pasini, S.; Monkenbusch, M.; ...

2017-02-02

We investigated the effect of intermediate cylindrical confinement with locally repulsive walls on the segmental and entanglement dynamics of a polymer melt by quasielastic neutron scattering. As a reference, we measured the corresponding polymer melt under identical conditions. The locally repulsive confinement was realized by hydrophilic anodic alumina nanopores with a diameter of 20 nm. The end-to-end distance of the hydrophobic infiltrated polyethylene-alt-propylene was close to this diameter. In the case of hard wall repulsion with negligible local attraction, several simulations predicted an acceleration of segmental dynamics close to the wall. Other than in attractive or neutral systems, where themore » segmental dynamics is slowed down, we found that the segmental dynamics in the nanopores is identical to the local mobility in the bulk. Even under very careful scrutiny, we could not find any acceleration of the surface-near segmental motion. On the larger time scale, the neutron spin-echo experiment showed that the Rouse relaxation was not altered by confinement effects. Moreover, the entanglement dynamics was not affected. Thus at moderate confinement conditions, facilitated by locally repulsive walls, the dynamics remains as in the bulk melt, a result that is not so clear from simulations.« less

Testing Neuronal Accounts of Anisotropic Motion Perception with Computational Modelling

PubMed Central

Wong, William; Chiang Price, Nicholas Seow

2014-01-01

There is an over-representation of neurons in early visual cortical areas that respond most strongly to cardinal (horizontal and vertical) orientations and directions of visual stimuli, and cardinal- and oblique-preferring neurons are reported to have different tuning curves. Collectively, these neuronal anisotropies can explain two commonly-reported phenomena of motion perception – the oblique effect and reference repulsion – but it remains unclear whether neuronal anisotropies can simultaneously account for both perceptual effects. We show in psychophysical experiments that reference repulsion and the oblique effect do not depend on the duration of a moving stimulus, and that brief adaptation to a single direction simultaneously causes a reference repulsion in the orientation domain, and the inverse of the oblique effect in the direction domain. We attempted to link these results to underlying neuronal anisotropies by implementing a large family of neuronal decoding models with parametrically varied levels of anisotropy in neuronal direction-tuning preferences, tuning bandwidths and spiking rates. Surprisingly, no model instantiation was able to satisfactorily explain our perceptual data. We argue that the oblique effect arises from the anisotropic distribution of preferred directions evident in V1 and MT, but that reference repulsion occurs separately, perhaps reflecting a process of categorisation occurring in higher-order cortical areas. PMID:25409518

Tuning structure and mobility of solvation shells surrounding tracer additives

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

Carmer, James; Jain, Avni; Bollinger, Jonathan A.

2015-03-28

Molecular dynamics simulations and a stochastic Fokker-Planck equation based approach are used to illuminate how position-dependent solvent mobility near one or more tracer particle(s) is affected when tracer-solvent interactions are rationally modified to affect corresponding solvation structure. For tracers in a dense hard-sphere fluid, we compare two types of tracer-solvent interactions: (1) a hard-sphere-like interaction, and (2) a soft repulsion extending beyond the hard core designed via statistical mechanical theory to enhance tracer mobility at infinite dilution by suppressing coordination-shell structure [Carmer et al., Soft Matter 8, 4083–4089 (2012)]. For the latter case, we show that the mobility of surroundingmore » solvent particles is also increased by addition of the soft repulsive interaction, which helps to rationalize the mechanism underlying the tracer’s enhanced diffusivity. However, if multiple tracer surfaces are in closer proximity (as at higher tracer concentrations), similar interactions that disrupt local solvation structure instead suppress the position-dependent solvent dynamics.« less

Tuning structure and mobility of solvation shells surrounding tracer additives.

PubMed

Carmer, James; Jain, Avni; Bollinger, Jonathan A; van Swol, Frank; Truskett, Thomas M

2015-03-28

Molecular dynamics simulations and a stochastic Fokker-Planck equation based approach are used to illuminate how position-dependent solvent mobility near one or more tracer particle(s) is affected when tracer-solvent interactions are rationally modified to affect corresponding solvation structure. For tracers in a dense hard-sphere fluid, we compare two types of tracer-solvent interactions: (1) a hard-sphere-like interaction, and (2) a soft repulsion extending beyond the hard core designed via statistical mechanical theory to enhance tracer mobility at infinite dilution by suppressing coordination-shell structure [Carmer et al., Soft Matter 8, 4083-4089 (2012)]. For the latter case, we show that the mobility of surrounding solvent particles is also increased by addition of the soft repulsive interaction, which helps to rationalize the mechanism underlying the tracer's enhanced diffusivity. However, if multiple tracer surfaces are in closer proximity (as at higher tracer concentrations), similar interactions that disrupt local solvation structure instead suppress the position-dependent solvent dynamics.

An electronegativity-induced spin repulsion effect.

PubMed

Stirling, Andras; Pasquarello, Alfredo

2005-09-22

We present a spin delocalization effect in radical Si-containing systems, featuring a heteroatom of high electronegativity (such as N, O, or Cl) bonded to the unsaturated Si atom. We find that the higher the electronegativity of the heteroatom, the more the localized spin shifts away from the unsaturated Si atom and the heteroatom toward saturated Si neighbors. We demonstrate that this spin repulsion toward saturated Si atoms is induced by the electronegativity difference between the Si atom and the heteroatoms. We present a simple molecular-orbital-based mechanism which fully explains the structural and electronic effects. We contrast the present spin delocalization mechanism with the classical hyperconjugation in organic chemistry. The most important consequences of this spin redistribution are the electron-spin-resonance activity of the saturated Si neighbors and the enhanced stability of the radical centers. We predict a similar effect for Ge radicals and discuss why organic systems based on carbon do not feature such spin repulsion.

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

Cai Xiaoming; Chen Shu; Wang Yupeng

The superfluid-to-Anderson-insulator transition of a strongly repulsive Bose gas is studied in a one-dimensional incommensurate optical lattice. In the hard-core limit, the Bose-Fermi mapping allows us to deal with the system using the exact numerical method. Based on the Aubry-Andre model, we exploit the phase transition of the hard-core boson system from the superfluid phase with all single-particle states extended to the Bose-glass phase with all the single-particle states being Anderson localized as the strength of the incommensurate potential increases relative to the hopping amplitude. We evaluate the superfluid fraction, one-particle density matrices, momentum distributions, the natural orbitals, and theirmore » occupations. All of these quantities show that there exists a superfluid-to-insulator phase transition in the system.« less

Two-component Gaussian core model: Strong-coupling limit, Bjerrum pairs, and gas-liquid phase transition.

PubMed

Frydel, Derek; Levin, Yan

2018-01-14

In the present work, we investigate a gas-liquid transition in a two-component Gaussian core model, where particles of the same species repel and those of different species attract. Unlike a similar transition in a one-component system with particles having attractive interactions at long separations and repulsive interactions at short separations, a transition in the two-component system is not driven solely by interactions but by a specific feature of the interactions, the correlations. This leads to extremely low critical temperature, as correlations are dominant in the strong-coupling limit. By carrying out various approximations based on standard liquid-state methods, we show that a gas-liquid transition of the two-component system poses a challenging theoretical problem.

Two-component Gaussian core model: Strong-coupling limit, Bjerrum pairs, and gas-liquid phase transition

NASA Astrophysics Data System (ADS)

Frydel, Derek; Levin, Yan

2018-01-01

In the present work, we investigate a gas-liquid transition in a two-component Gaussian core model, where particles of the same species repel and those of different species attract. Unlike a similar transition in a one-component system with particles having attractive interactions at long separations and repulsive interactions at short separations, a transition in the two-component system is not driven solely by interactions but by a specific feature of the interactions, the correlations. This leads to extremely low critical temperature, as correlations are dominant in the strong-coupling limit. By carrying out various approximations based on standard liquid-state methods, we show that a gas-liquid transition of the two-component system poses a challenging theoretical problem.

Nonmonotonic diffusion in crowded environments

PubMed Central

Putzel, Gregory Garbès; Tagliazucchi, Mario; Szleifer, Igal

2015-01-01

We study the diffusive motion of particles among fixed spherical crowders. The diffusers interact with the crowders through a combination of a hard-core repulsion and a short-range attraction. The long-time effective diffusion coefficient of the diffusers is found to depend non-monotonically on the strength of their attraction to the crowders. That is, for a given concentration of crowders, a weak attraction to the crowders enhances diffusion. We show that this counterintuitive fact can be understood in terms of the mesoscopic excess chemical potential landscape experienced by the diffuser. The roughness of this excess chemical potential landscape quantitatively captures the nonmonotonic dependence of the diffusion rate on the strength of crowder-diffuser attraction; thus it is a purely static predictor of dynamic behavior. The mesoscopic view given here provides a unified explanation for enhanced diffusion effects that have been found in various systems of technological and biological interest. PMID:25302920

Spectra of helium clusters with up to six atoms using soft-core potentials

NASA Astrophysics Data System (ADS)

Gattobigio, M.; Kievsky, A.; Viviani, M.

2011-11-01

In this paper, we investigate small clusters of helium atoms using the hyperspherical harmonic basis. We consider systems with A=2,3,4,5,6 atoms with an interparticle potential which does not present a strong repulsion at short distances. We use an attractive Gaussian potential that reproduces the values of the dimer binding energy, the atom-atom scattering length, and the effective range obtained with one of the widely used He-He interactions, the Aziz and Slaman potential, called LM2M2. In systems with more than two atoms, we consider a repulsive three-body force that, by construction, reproduces the trimer binding energy of the LM2M2 potential. With this model, consisting of the sum of a two- and three-body potential, we have calculated the spectrum of clusters formed by four, five, and six helium atoms. We have found that these systems present two bound states, one deep and one shallow, close to the threshold fixed by the energy of the (A-1)-atom system. Universal relations between the energies of the excited state of the A-atom system and the ground-state energy of the (A-1)-atom system are extracted, as well as the ratio between the ground state of the A-atom system and the ground-state energy of the trimer.

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

Bipolarons in one-dimensional extended Peierls-Hubbard models

NASA Astrophysics Data System (ADS)

Sous, John; Chakraborty, Monodeep; Krems, Roman; Berciu, Mona

2017-04-01

We study two particles in an infinite chain and coupled to phonons by interactions that modulate their hopping as described by the Peierls/Su-Schrieffer-Heeger (SSH) model. In the case of hard-core bare particles, we show that exchange of phonons generates effective nearest-neighbor repulsion between particles and also gives rise to interactions that move the pair as a whole. The two-polaron phase diagram exhibits two sharp transitions, leading to light dimers at strong coupling and the flattening of the dimer dispersion at some critical values of the parameters. This dimer (quasi)self-trapping occurs at coupling strengths where single polarons are mobile. On the other hand, in the case of soft-core particles/ spinfull fermions, we show that phonon-mediated interactions are attractive and result in strongly bound and mobile bipolarons in a wide region of parameter space. This illustrates that, depending on the strength of the phonon-mediated interactions and statistics of bare particles, the coupling to phonons may completely suppress or strongly enhance quantum transport of correlated particles. This work was supported by NSERC of Canada and the Stewart Blusson Quantum Matter Institute.

Efficient numerical technique for calculating the properties of interacting dimers in the Peierls-Hubbard model

NASA Astrophysics Data System (ADS)

Sous, John; Chakraborty, Monodeep; Krems, Roman; Berciu, Mona

2017-04-01

We develop a method to compute the Green's function for two particles in an infinite chain and coupled to phonons by interactions that modulate their hopping as described by the Peierls/Su-Schrieffer-Heeger (SSH) model. The method is based on a variational approximation to the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy and is shown to agree with exact digaonalization calculations. We show that the properties of bipolarons arising in such models is qualitatively different from those of the well-studied Holstein bipolarons. In particular, we show that depending on the particle statistics, strongly bound bipolarons may or may not form. In the case of hard-core bosons, we demonstrate novel effects for dimers such as sharp transitions and self-trapping. In the case of soft-core particles/ spinfull fermions, we show that the mediated interactions lead to overscreeing of the bare Hubbard U repulsion resulting in the formation of strongly bound bipolarons. This work was supported by NSERC of Canada and the Stewart Blusson Quantum Matter Institute.

Derivation of a formula for the resonance integral for a nonorthogonal basis set

PubMed Central

Yim, Yung-Chang; Eyring, Henry

1981-01-01

In a self-consistent field calculation, a formula for the off-diagonal matrix elements of the core Hamiltonian is derived for a nonorthogonal basis set by a polyatomic approach. A set of parameters is then introduced for the repulsion integral formula of Mataga-Nishimoto to fit the experimental data. The matrix elements computed for the nonorthogonal basis set in the π-electron approximation are transformed to those for an orthogonal basis set by the Löwdin symmetrical orthogonalization. PMID:16593009

Bond-order potential for magnetic body-centered-cubic iron and its transferability

NASA Astrophysics Data System (ADS)

Lin, Yi-Shen; Mrovec, M.; Vitek, V.

2016-06-01

We derived and thoroughly tested a bond-order potential (BOP) for body-centered-cubic (bcc) magnetic iron that can be employed in atomistic calculations of a broad variety of crystal defects that control structural, mechanical, and thermodynamic properties of this technologically important metal. The constructed BOP reflects correctly the mixed nearly free electron and covalent bonding arising from the partially filled d band as well as the ferromagnetism that is actually responsible for the stability of the bcc structure of iron at low temperatures. The covalent part of the cohesive energy is determined within the tight-binding bond model with the Green's function of the Schrödinger equation determined using the method of continued fractions terminated at a sufficient level of the moments of the density of states. This makes the BOP an O (N ) method usable for very large numbers of particles. Only d d bonds are included explicitly, but the effect of s electrons on the covalent energy is included via their screening of the corresponding d d bonds. The magnetic part of the cohesive energy is included using the Stoner model of itinerant magnetism. The repulsive part of the cohesive energy is represented, as in any tight-binding scheme, by an empirical formula. Its functional form is physically justified by studies of the repulsion in face-centered-cubic (fcc) solid argon under very high pressure where the repulsion originates from overlapping s and p closed-shell electrons just as it does from closed-shell s electrons in transition metals squeezed into the ion core under the influence of the large covalent d bonding. Testing of the transferability of the developed BOP to environments significantly different from those of the ideal bcc lattice was carried out by studying crystal structures and magnetic states alternative to the ferromagnetic bcc lattice, vacancies, divacancies, self-interstitial atoms (SIAs), paths continuously transforming the bcc structure to different less symmetric structures and phonons. The results of these calculations are compared with either experiments or calculations based on the density functional theory (DFT), and they all show very good agreement. Importantly, the lowest energy configuration of SIAs agrees with DFT calculations that show that it is an exception within bcc transition metals controlled by magnetism. Moreover, the migration energy of interstitials is significantly lower than that of vacancies, which is essential for correct analysis of the effects of irradiation. Finally, the core structure and glide of ½ <111 > screw dislocations that control the plastic flow in single crystals of bcc metals was explored. The results fully agree with available DFT based studies and with experimental observations of the slip geometry of bcc iron at low temperatures.

Bose-Einstein condensate & degenerate Fermi cored dark matter halos

NASA Astrophysics Data System (ADS)

Chung, W.-J.; Nelson, L. A.

2018-06-01

There has been considerable interest in the last several years in support of the idea that galaxies and clusters could have highly condensed cores of dark matter (DM) within their central regions. In particular, it has been suggested that dark matter could form Bose-Einstein condensates (BECs) or degenerate Fermi cores. We examine these possibilities under the assumption that the core consists of highly condensed DM (either bosons or fermions) that is embedded in a diffuse envelope (e.g., isothermal sphere). The novelty of our approach is that we invoke composite polytropes to model spherical collisionless structures in a way that is physically intuitive and can be generalized to include other equations of state (EOSs). Our model is very amenable to the analysis of BEC cores (composed of ultra-light bosons) that have been proposed to resolve small-scale CDM anomalies. We show that the analysis can readily be applied to bosons with or without small repulsive self-interactions. With respect to degenerate Fermi cores, we confirm that fermionic particle masses between 1—1000 keV are not excluded by the observations. Finally, we note that this approach can be extended to include a wide range of EOSs in addition to multi-component collisionless systems.

Computer Simulation of Energy Parameters and Magnetic Effects in Fe-Si-C Ternary Alloys

NASA Astrophysics Data System (ADS)

Ridnyi, Ya. M.; Mirzoev, A. A.; Mirzaev, D. A.

2018-06-01

The paper presents ab initio simulation with the WIEN2k software package of the equilibrium structure and properties of silicon and carbon atoms dissolved in iron with the body-centered cubic crystal system of the lattice. Silicon and carbon atoms manifest a repulsive interaction in the first two nearest neighbors, in the second neighbor the repulsion being stronger than in the first. In the third and next-nearest neighbors a very weak repulsive interaction occurs and tends to zero with increasing distance between atoms. Silicon and carbon dissolution reduces the magnetic moment of iron atoms.

Equations of state for real gases on the nuclear scale

NASA Astrophysics Data System (ADS)

Vovchenko, Volodymyr

2017-07-01

The formalism to augment the classical models of the equation of state for real gases with quantum statistical effects is presented. It allows an arbitrary excluded volume procedure to model repulsive interactions, and an arbitrary density-dependent mean field to model attractive interactions. Variations on the excluded volume mechanism include van der Waals (VDW) and Carnahan-Starling models, while the mean fields are based on VDW, Redlich-Kwong-Soave, Peng-Robinson, and Clausius equations of state. The VDW parameters of the nucleon-nucleon interaction are fitted in each model to the properties of the ground state of nuclear matter, and the following range of values is obtained: a =330 -430 MeV fm3 and b =2.5 -4.4 fm3 . In the context of the excluded volume approach, the fits to the nuclear ground state disfavor the values of the effective hard-core radius of a nucleon significantly smaller than 0.5 fm , at least for the nuclear matter region of the phase diagram. Modifications to the standard VDW repulsion and attraction terms allow one to improve significantly the value of the nuclear incompressibility factor K0, bringing it closer to empirical estimates. The generalization to include the baryon-baryon interactions into the hadron resonance gas model is performed. The behavior of the baryon-related lattice QCD observables at zero chemical potential is shown to be strongly correlated to the nuclear matter properties: an improved description of the nuclear incompressibility also yields an improved description of the lattice data at μ =0 .

Retrieval-Induced Inhibition in Short-Term Memory.

PubMed

Kang, Min-Suk; Choi, Joongrul

2015-07-01

We used a visual illusion called motion repulsion as a model system for investigating competition between two mental representations. Subjects were asked to remember two random-dot-motion displays presented in sequence and then to report the motion directions for each. Remembered motion directions were shifted away from the actual motion directions, an effect similar to the motion repulsion observed during perception. More important, the item retrieved second showed greater repulsion than the item retrieved first. This suggests that earlier retrieval exerted greater inhibition on the other item being held in short-term memory. This retrieval-induced motion repulsion could be explained neither by reduced cognitive resources for maintaining short-term memory nor by continued inhibition between short-term memory representations. These results indicate that retrieval of memory representations inhibits other representations in short-term memory. We discuss mechanisms of retrieval-induced inhibition and their implications for the structure of memory. © The Author(s) 2015.

An Avoidance Model for Short-Range Order Induced by Soft Repulsions in Systems of Rigid Rods

NASA Astrophysics Data System (ADS)

Han, Jining; Herzfeld, Judith

1996-03-01

The effects of soft repulsions on hard particle systems are calculated using an avoidance model which improves upon the simple mean field approximation. Avoidance reduces, but does not eliminate, the energy due to soft repulsions. On the other hand, it also reduces the configurational entropy. Under suitable conditions, this simple trade-off yields a free energy that is lower than the mean field value. In these cases, the variationally determined avoidance gives an estimate for the short-range positional order induced by soft repulsions. The results indicate little short-range order for isotropically oriented rods. However, for parallel rods, short-range order increases to significant levels as the particle axial ratio increases. The implications for long- range positional ordering are also discussed. In particular, avoidance may explain the smectic ordering of tobacco mosaic virus at volume fractions lower than those necessary for smectic ordering of hard particles.

An effect of context on whether memory for initial position exhibits a Fröhlich effect or an onset repulsion effect.

PubMed

Hubbard, Timothy L; Motes, Michael A

2005-08-01

Memory for the initial and final positions of moving targets was examined. When targets appeared adjacent to the boundary of a larger enclosing window, memory for initial position exhibited a Fröhlich effect (i.e., a displacement forward), and when distance of initial position from the boundary increased, memory for initial position exhibited a smaller Fröhlich effect or an onset repulsion effect (i.e., a displacement backward). When targets vanished adjacent to the boundary of a larger enclosing window, memory for final position was displaced backward, and when distance of final position from the boundary increased, memory for final position did not exhibit significant displacement. These patterns differed from previously reported displacements of initial and final positions of targets presented on a blank background. Possible influences of attention and extrapolation of trajectory on whether memory for initial position exhibits a Fröhlich effect or an onset repulsion effect and on backward displacement in memory for final position are discussed.

Solute-solvent cavity and bridge functions. I. Varying size of the solute

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

Vyalov, I., E-mail: ivan.vyalov@iit.it; Chuev, G., E-mail: genchuev@rambler.ru; Georgi, N., E-mail: georgi@mis.mpg.de

2014-08-21

In this work we present the results of the extensive molecular simulations of solute-solvent cavity and bridge functions. The mixtures of Lennard-Jones solvent with Lennard-Jones solute at infinite dilution are considered for different solute-solvent size ratios—up to 4:1. The Percus-Yevick and hypernetted chain closures deviate substantially from simulation results in the investigated temperature and density ranges. We also find that the behavior of the indirect and cavity correlation functions is non-monotonous within the hard-core region, but the latter can be successfully approximated by mean-field theory if the solute-solvent interaction energy is divided into repulsive and attractive contribution, according to Weeks-Chandler-Andersenmore » theory. Furthermore, in spite of the non-monotonous behavior of logarithm of the cavity function and the indirect correlation function, their difference, i.e., the bridge function remains constant within the hard-core region. Such behavior of the bridge and indirect correlation functions at small distances and for small values of indirect correlation function is well known from the Duh-Haymet plots, where the non-unique relationship results in loops of the bridge function vs. indirect correlation function graphs. We show that the same pathological behavior appears also when distance is small and indirect correlation function is large. We further show that the unique functional behavior of the bridge function can be established when bridge is represented as a function of the renormalized, repulsive indirect correlation function.« less

From repulsive to attractive glass: A rheological investigation.

PubMed

Zhou, Zhi; Jia, Di; Hollingsworth, Javoris V; Cheng, He; Han, Charles C

2015-12-21

Linear rheological properties and yielding behavior of polystyrene core and poly (N-isopropylacrylamide) (PNIPAM) shell microgels were investigated to understand the transition from repulsive glass (RG) to attractive glass (AG) and the A3 singularity. Due to the volume phase transition of PNIPAM in aqueous solution, the microgel-microgel interaction potential gradually changes from repulsive to attractive. In temperature and frequency sweep experiments, the storage modulus (G') and loss modulus (G″) increased discontinuously when crossing the RG-to-AG transition line, while G' at low frequency exhibited a different volume fraction (Φ) dependence. By fitting the data of RG and AG, and then extrapolating to high volume fraction, the difference between RG and AG decreased and the existence of A3 singularity was verified. Dynamic strain sweep experiments were conducted to confirm these findings. RG at 25 °C exhibited one-step yielding, whereas AG at 40 °C showed a typical two-step yielding behavior; the first yielding strain remained constant and the second one gradually decreased as the volume fraction increased. By extrapolating the second yield strain to that of the first one, the predicted A3 singularity was at 0.61 ± 0.02. At 37 °C, when Φeff = 0.59, AG showed one step yielding as the length of the attractive bond increased. The consistency and agreement of the experimental results reaffirmed the existence of A3 singularity, where the yielding behavior of RG and AG became identical.

Repulsive Casimir force in Bose–Einstein Condensate

NASA Astrophysics Data System (ADS)

Mehedi Faruk, Mir; Biswas, Shovon

2018-04-01

We study the Casimir effect for a three dimensional system of ideal free massive Bose gas in a slab geometry with Zaremba and anti-periodic boundary conditions. It is found that for these type of boundary conditions the resulting Casimir force is repulsive in nature, in contrast with usual periodic, Dirichlet or Neumann boundary condition where the Casimir force is attractive (Martin and Zagrebnov 2006 Europhys. Lett. 73 15). Casimir forces in these boundary conditions also maintain a power law decay function below condensation temperature and exponential decay function above the condensation temperature albeit with a positive sign, identifying the repulsive nature of the force.

Conformations of dendrimers in dilute solution

NASA Astrophysics Data System (ADS)

Timoshenko, Edward G.; Kuznetsov, Yuri A.; Connolly, Ronan

2002-11-01

Conformations of isolated homo-dendrimers of G=1-7 generations with D=1-6 spacers have been studied in the good and poor solvents, as well as across the coil-to-globule transition, by means of a version of the Gaussian self-consistent method and Monte Carlo simulation in continuous space based on the same coarse-grained model. The latter includes harmonic springs between connected monomers and the pair-wise Lennard-Jones potential with a hard core repulsion. The scaling law for the dendrimer size, the degrees of bond stretching and steric congestion, as well as the radial density, static structure factor, and asphericity have been analyzed. It is also confirmed that while smaller dendrimers have a dense core, larger ones develop a hollow domain at some separation from the center.

Small-Angle Neutron Scattering Study of Interplay of Attractive and Repulsive Interactions in Nanoparticle-Polymer System.

PubMed

Kumar, Sugam; Aswal, Vinod K; Kohlbrecher, Joachim

2016-02-16

The phase behavior of nanoparticle (silica)-polymer (polyethylene glycol) system without and with an electrolyte (NaCl) has been studied. It is observed that nanoparticle-polymer system behaves very differently in the presence of electrolyte. In the absence of electrolyte, the nanoparticle-polymer system remains in one-phase even at very high polymer concentrations. On the other hand, a re-entrant phase behavior is found in the presence of electrolyte, where one-phase (individual) system undergoes two-phase (nanoparticle aggregation) and then back to one-phase with increasing polymer concentration. The regime of two-phase system has been tuned by varying the electrolyte concentration. The polymer concentration range over which the two-phase system exists is significantly enhanced with the increase in the electrolyte concentration. These systems have been characterized by small-angle neutron scattering (SANS) experiments of contrast-marching the polymer to the solvent. The data are modeled using a two-Yukawa potential accounting for both attractive and repulsive parts of the interaction between nanoparticles. The phase behavior of nanoparticle-polymer system is explained by interplay of attractive (polymer-induced attractive depletion between nanoparticles) and repulsive (nanoparticle-nanoparticle electrostatic repulsion and polymer-polymer repulsion) interactions present in the system. In the absence of electrolyte, the strong electrostatic repulsion between nanoparticles dominates over the polymer-induced depletion attraction and the nanoparticle system remains in one-phase. With addition of electrolyte, depletion attraction overcomes electrostatic repulsion at some polymer concentration, resulting into nanoparticle aggregation and two-phase system. Further addition of polymer increases the polymer-polymer repulsion which eventually reduces the strength of depletion and hence re-entrant phase behavior. The effects of varying electrolyte concentration on the phase behavior of nanoparticle-polymer system are understood in terms of modifications in nanoparticle-nanoparticle and polymer-polymer interactions. The nanoparticle aggregates in two-phase systems are found to have surface fractal morphology.

Positive effects of repulsion on boundedness in a fully parabolic attraction-repulsion chemotaxis system with logistic source

NASA Astrophysics Data System (ADS)

Wang, Wei; Zhuang, Mengdi; Zheng, Sining

2018-02-01

In this paper we study the global boundedness of solutions to the fully parabolic attraction-repulsion chemotaxis system with logistic source: ut = Δu - χ∇ ṡ (u∇v) + ξ∇ ṡ (u∇w) + f (u), vt = Δv - βv + αu, wt = Δw - δw + γu, subject to homogeneous Neumann boundary conditions in a bounded and smooth domain Ω ⊂Rn (n ≥ 1), where χ, α, ξ, γ, β and δ are positive constants, and f : R → R is a smooth function generalizing the logistic source f (s) = a - bsθ for all s ≥ 0 with a ≥ 0, b > 0 and θ ≥ 1. It is shown that when the repulsion cancels the attraction (i.e. χα = ξγ), the solution is globally bounded if n ≤ 3, or θ >θn : = min ⁡ {n+2}/4, n/√{n2 + 6 n + 17 }/-n2 - 3 n + 4 4 } with n ≥ 2. Therefore, due to the inhibition of repulsion to the attraction, in any spatial dimension, the exponent θ is allowed to take values less than 2 such that the solution is uniformly bounded in time.

Repulsion-based model for contact angle saturation in electrowetting

PubMed Central

2015-01-01

We introduce a new model for contact angle saturation phenomenon in electrowetting on dielectric systems. This new model attributes contact angle saturation to repulsion between trapped charges on the cap and base surfaces of the droplet in the vicinity of the three-phase contact line, which prevents these surfaces from converging during contact angle reduction. This repulsion-based saturation is similar to repulsion between charges accumulated on the surfaces of conducting droplets which causes the well known Coulombic fission and Taylor cone formation phenomena. In our model, both the droplet and dielectric coating were treated as lossy dielectric media (i.e., having finite electrical conductivities and permittivities) contrary to the more common assumption of a perfectly conducting droplet and perfectly insulating dielectric. We used theoretical analysis and numerical simulations to find actual charge distribution on droplet surface, calculate repulsion energy, and minimize energy of the total system as a function of droplet contact angle. Resulting saturation curves were in good agreement with previously reported experimental results. We used this proposed model to predict effect of changing liquid properties, such as electrical conductivity, and system parameters, such as thickness of the dielectric layer, on the saturation angle, which also matched experimental results. PMID:25759748

Repulsion-based model for contact angle saturation in electrowetting.

PubMed

Ali, Hassan Abdelmoumen Abdellah; Mohamed, Hany Ahmed; Abdelgawad, Mohamed

2015-01-01

We introduce a new model for contact angle saturation phenomenon in electrowetting on dielectric systems. This new model attributes contact angle saturation to repulsion between trapped charges on the cap and base surfaces of the droplet in the vicinity of the three-phase contact line, which prevents these surfaces from converging during contact angle reduction. This repulsion-based saturation is similar to repulsion between charges accumulated on the surfaces of conducting droplets which causes the well known Coulombic fission and Taylor cone formation phenomena. In our model, both the droplet and dielectric coating were treated as lossy dielectric media (i.e., having finite electrical conductivities and permittivities) contrary to the more common assumption of a perfectly conducting droplet and perfectly insulating dielectric. We used theoretical analysis and numerical simulations to find actual charge distribution on droplet surface, calculate repulsion energy, and minimize energy of the total system as a function of droplet contact angle. Resulting saturation curves were in good agreement with previously reported experimental results. We used this proposed model to predict effect of changing liquid properties, such as electrical conductivity, and system parameters, such as thickness of the dielectric layer, on the saturation angle, which also matched experimental results.

Potential of mean force between like-charged nanoparticles: Many-body effect

NASA Astrophysics Data System (ADS)

Zhang, Xi; Zhang, Jin-Si; Shi, Ya-Zhou; Zhu, Xiao-Long; Tan, Zhi-Jie

2016-03-01

Ion-mediated interaction is important for the properties of polyelectrolytes such as colloids and nucleic acids. The effective pair interactions between two polyelectrolytes have been investigated extensively, but the many-body effect for multiple polyelectrolytes still remains elusive. In this work, the many-body effect in potential of mean force (PMF) between like-charged nanoparticles in various salt solutions has been comprehensively examined by Monte Carlo simulation and the nonlinear Poisson-Boltzmann theory. Our calculations show that, at high 1:1 salt, the PMF is weakly repulsive and appears additive, while at low 1:1 salt, the additive assumption overestimates the repulsive many-body PMF. At low 2:2 salt, the pair PMF appears weakly repulsive while the many-body PMF can become attractive. In contrast, at high 2:2 salt, the pair PMF is apparently attractive while the many-body effect can cause a weaker attractive PMF than that from the additive assumption. Our microscopic analyses suggest that the elusive many-body effect is attributed to ion-binding which is sensitive to ion concentration, ion valence, number of nanoparticles and charges on nanoparticles.

The Role of Repulsion in Colloidal Crystal Engineering with DNA

DOE PAGES

Seo, Soyoung E.; Li, Tao; Senesi, Andrew J.; ...

2017-10-24

Hybridization interactions between DNA-functionalized nanoparticles (DNA-NPs) can be used to program the crystallization behavior of superlattices, yielding access to complex three-dimensional structures with more than 30 different lattice symmetries. The first superlattice structures using DNA-NPs as building blocks were identified almost a decade ago, yet the role of repulsive interactions in guiding structure formation is still largely unexplored. In this paper, a comprehensive approach is taken to study the role of repulsion in the assembly behavior of DNA-NPs, enabling the calculation of interparticle interaction potentials based on experimental results. In this work, we used two different means to assemble DNA-NPs—Watson–Crickmore » base-pairing interactions and depletion interactions—and systematically varied the salt concentration to study the effective interactions in DNA-NP superlattices. A comparison between the two systems allows us to decouple the repulsive forces from the attractive hybridization interactions that are sensitive to the ionic environment. We find that the gap distance between adjacent DNA-NPs follows a simple power law dependence on solution ionic strength regardless of the type of attractive forces present. This result suggests that the observed trend is driven by repulsive interactions. To better understand such behavior, we propose a mean-field model that provides a mathematical description for the observed trend. Finally, this model shows that the trend is due to the variation in the effective cross-sectional diameter of DNA duplex and the thickness of DNA shell.« less

Exchange-Correlation Effects for Noncovalent Interactions in Density Functional Theory.

PubMed

Otero-de-la-Roza, A; DiLabio, Gino A; Johnson, Erin R

2016-07-12

In this article, we develop an understanding of how errors from exchange-correlation functionals affect the modeling of noncovalent interactions in dispersion-corrected density-functional theory. Computed CCSD(T) reference binding energies for a collection of small-molecule clusters are decomposed via a molecular many-body expansion and are used to benchmark density-functional approximations, including the effect of semilocal approximation, exact-exchange admixture, and range separation. Three sources of error are identified. Repulsion error arises from the choice of semilocal functional approximation. This error affects intermolecular repulsions and is present in all n-body exchange-repulsion energies with a sign that alternates with the order n of the interaction. Delocalization error is independent of the choice of semilocal functional but does depend on the exact exchange fraction. Delocalization error misrepresents the induction energies, leading to overbinding in all induction n-body terms, and underestimates the electrostatic contribution to the 2-body energies. Deformation error affects only monomer relaxation (deformation) energies and behaves similarly to bond-dissociation energy errors. Delocalization and deformation errors affect systems with significant intermolecular orbital interactions (e.g., hydrogen- and halogen-bonded systems), whereas repulsion error is ubiquitous. Many-body errors from the underlying exchange-correlation functional greatly exceed in general the magnitude of the many-body dispersion energy term. A functional built to accurately model noncovalent interactions must contain a dispersion correction, semilocal exchange, and correlation components that minimize the repulsion error independently and must also incorporate exact exchange in such a way that delocalization error is absent.

Enhancement of spin polarization induced by Coulomb on-site repulsion between localized pz electrons in graphene embedded with line defects.

PubMed

Ren, Ji-Chang; Wang, Zhigang; Zhang, Rui-Qin; Ding, Zejun; Van Hove, Michel A

2015-11-11

It is well known that the effect of Coulomb on-site repulsion can significantly alter the physical properties of the systems that contain localized d and/or f electrons. However, little attention has been paid to the Coulomb on-site repulsion between localized p electrons. In this study, we demonstrated that Coulomb on-site repulsion between localized pz electrons also plays an important role in graphene embedded with line defects. It is shown that the magnetism of the system largely depends on the choice of the effective Coulomb on-site parameter Ueff. Ueff at the edges of the defect enhances the exchange splitting, which increases the magnetic moment and stabilizes a ferromagnetic state of the system. In contrast, Ueff at the center of the defect weakens the spin polarization of the system. The behavior of the magnetism is explained with the Stoner criterion and the charge accumulation at the edges of the defect. Based on the linear response approach, we estimate reasonable values of Ueff to be 2.55 eV (2.3 eV) at the center (edges) of the defects. More importantly, using a DFT+U+J method, we find that exchange interactions between localized p electrons also play an important role in the spin polarization of the system. These results imply that Coulomb on-site repulsion is necessary to describe the strong interaction between localized pz electrons of carbon related materials.

The Role of Repulsion in Colloidal Crystal Engineering with DNA

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

Seo, Soyoung E.; Li, Tao; Senesi, Andrew J.

Hybridization interactions between DNA-functionalized nanoparticles (DNA-NPs) can be used to program the crystallization behavior of superlattices, yielding access to complex three-dimensional structures with more than 30 different lattice symmetries. The first superlattice structures using DNA-NPs as building blocks were identified almost a decade ago, yet the role of repulsive interactions in guiding structure formation is still largely unexplored. In this paper, a comprehensive approach is taken to study the role of repulsion in the assembly behavior of DNA-NPs, enabling the calculation of interparticle interaction potentials based on experimental results. In this work, we used two different means to assemble DNA-NPs—Watson–Crickmore » base-pairing interactions and depletion interactions—and systematically varied the salt concentration to study the effective interactions in DNA-NP superlattices. A comparison between the two systems allows us to decouple the repulsive forces from the attractive hybridization interactions that are sensitive to the ionic environment. We find that the gap distance between adjacent DNA-NPs follows a simple power law dependence on solution ionic strength regardless of the type of attractive forces present. This result suggests that the observed trend is driven by repulsive interactions. To better understand such behavior, we propose a mean-field model that provides a mathematical description for the observed trend. Finally, this model shows that the trend is due to the variation in the effective cross-sectional diameter of DNA duplex and the thickness of DNA shell.« less

The Role of Repulsion in Colloidal Crystal Engineering with DNA

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

Seo, Soyoung E.; Li, Tao; Senesi, Andrew J.

Hybridization interactions between DNA-functionalized nanoparticles (DNA-NPs) can be used to program the crystallization behavior of superlattices, yielding access to complex three-dimensional structures with more than 30 different lattice symmetries. The first superlattice structures using DNA-NPs as building blocks were identified almost two decades ago, yet the role of repulsive interactions in guiding structure formation is still largely unexplored. Here, a com-prehensive approach is taken to study the role of repulsion in the assembly behavior of DNA-NPs, enabling the calculation of interparticle interaction potentials based on experimental results. In this work, we used two different means to assemble DNA-NPs—Watson-Crick base pairingmore » interactions and depletion interactions—and systematically varied the salt concen-tration to study the effective interactions in DNA-NP superlattices. A comparison between the two systems allows us to decouple the repulsive forces from the attractive hybridization interactions that are sensitive to the ionic environment. We find that the gap distance between adjacent DNA-NPs follows a simple power law dependence on solution ionic strength regardless of the type of attractive forces present. This result suggests that the observed trend is driven by repulsive inter-actions. To better understand such behavior, we propose a mean-field model that provides a mathematical description for the observed trend. This model shows that the trend is due to the variation in the effective cross-sectional diameter of DNA duplex and the thickness of DNA shell.« less

Surface Forces Apparatus Measurements of Interactions between Rough and Reactive Calcite Surfaces.

PubMed

Dziadkowiec, Joanna; Javadi, Shaghayegh; Bratvold, Jon E; Nilsen, Ola; Røyne, Anja

2018-06-26

nm-Range forces acting between calcite surfaces in water affect macroscopic properties of carbonate rocks and calcite-based granular materials and are significantly influenced by calcite surface recrystallization. We suggest that the repulsive mechanical effects related to nm-scale surface recrystallization of calcite in water could be partially responsible for the observed decrease of cohesion in calcitic rocks saturated with water. Using the surface forces apparatus, we simultaneously followed the calcite reactivity and measured the forces in water in two surface configurations: between two rough calcite surfaces (CC) and between rough calcite and a smooth mica surface (CM). We used nm-scale rough, polycrystalline calcite films prepared by atomic layer deposition. We measured only repulsive forces in CC in CaCO 3 -saturated water, which was related to roughness and possibly to repulsive hydration effects. Adhesive or repulsive forces were measured in CM in CaCO 3 -saturated water depending on calcite roughness, and the adhesion was likely enhanced by electrostatic effects. The pull-off adhesive force in CM became stronger with time, and this increase was correlated with a decrease of roughness at contacts, the parameter which could be estimated from the measured force-distance curves. That suggested a progressive increase of real contact areas between the surfaces, caused by gradual pressure-driven deformation of calcite surface asperities during repeated loading-unloading cycles. Reactivity of calcite was affected by mass transport across nm- to μm-thick gaps between the surfaces. Major roughening was observed only for the smoothest calcite films, where gaps between two opposing surfaces were nm-thick over μm-sized areas and led to force of crystallization that could overcome confining pressures of the order of MPa. Any substantial roughening of calcite caused a significant increase of the repulsive mechanical force contribution.

Creating entanglement using integrals of motion

NASA Astrophysics Data System (ADS)

Olshanii, Maxim; Scoquart, Thibault; Yampolsky, Dmitry; Dunjko, Vanja; Jackson, Steven Glenn

2018-01-01

A quantum Galilean cannon is a one-dimensional sequence of N hard-core particles with special mass ratios and a hard wall; conservation laws due to the reflection group AN prevent both classical stochastization and quantum diffraction. It is realizable through specie-alternating mutually repulsive bosonic soliton trains. We show that an initial disentangled state can evolve into one where the heavy and light particles are entangled, and we propose a sensor, containing Ntotal atoms, with a √{Ntotal} times higher sensitivity than in a one-atom sensor with Ntotal repetitions.

Social dynamics in emergency evacuations: Disentangling crowd's attraction and repulsion effects

NASA Astrophysics Data System (ADS)

Haghani, Milad; Sarvi, Majid

2017-06-01

The social dynamics of crowds in emergency escape scenarios have been conventionally modelled as the net effect of virtual forces exerted by the crowd on each individual (as self-driven particles), with the magnitude of the influence formulated as decreasing functions of inter-individual distances and the direction of effect assumed to be transitioning from repulsion to attraction by distance. Here, we revisit this conventional assumption using laboratory experimental data. We show based on robust econometric hypothesis-testing methods that individuals' perception of other escapees differs based on whether those individuals are jamming around exit destinations or are on the move towards the destinations. Also, for moving crowds, it differs based on whether the escape destination chosen by the moving flow is visible or invisible to the individual. The presence of crowd jams around a destination, also the movement of crowd flows towards visible destinations are both perceived on average as repulsion (or disutility) effects (with the former showing significantly larger magnitude than the latter). The movement of crowd flows towards an invisible destination, however, is on average perceived as attraction (or utility) effect. Yet, further hypothesis testing showed that neither of those effects in isolation determines adequately whether an individual would merge with or diverge from the crowd. Rather, the social interaction factors act (at significant levels) in conjunction with the physical factors of the environments (including spatial distances to exit destinations and destinations' visibility). In brief, our finding disentangles the conditions under which individuals are more likely to show mass behaviour from the situations where they are more likely to break from the herd. It identifies two factors that moderate the perception of social interactions, ;crowds' jam/movement status; and ;environmental setup;. Our results particularly challenge the taxonomy of attraction-repulsion social interaction forces defined purely based on the distance of the individual to the surrounding crowd, by showing that crowds could be in far distance and yet be perceived as repulsion effect, or they could be in close distance and yet act as attraction effect.

An optimized full-configuration-interaction nuclear orbital approach to a ``hard-core'' interaction problem: Application to (3He)N-Cl2(B) clusters (N<=4)

NASA Astrophysics Data System (ADS)

de Lara-Castells, M. P.; Villarreal, P.; Delgado-Barrio, G.; Mitrushchenkov, A. O.

2009-11-01

An efficient full-configuration-interaction nuclear orbital treatment has been recently developed as a benchmark quantum-chemistry-like method to calculate ground and excited "solvent" energies and wave functions in small doped ΔEest clusters (N ≤4) [M. P. de Lara-Castells, G. Delgado-Barrio, P. Villarreal, and A. O. Mitrushchenkov, J. Chem. Phys. 125, 221101 (2006)]. Additional methodological and computational details of the implementation, which uses an iterative Jacobi-Davidson diagonalization algorithm to properly address the inherent "hard-core" He-He interaction problem, are described here. The convergence of total energies, average pair He-He interaction energies, and relevant one- and two-body properties upon increasing the angular part of the one-particle basis set (expanded in spherical harmonics) has been analyzed, considering Cl2 as the dopant and a semiempirical model (T-shaped) He-Cl2(B) potential. Converged results are used to analyze global energetic and structural aspects as well as the configuration makeup of the wave functions, associated with the ground and low-lying "solvent" excited states. Our study reveals that besides the fermionic nature of H3e atoms, key roles in determining total binding energies and wave-function structures are played by the strong repulsive core of the He-He potential as well as its very weak attractive region, the most stable arrangement somehow departing from the one of N He atoms equally spaced on equatorial "ring" around the dopant. The present results for N =4 fermions indicates the structural "pairing" of two H3e atoms at opposite sides on a broad "belt" around the dopant, executing a sort of asymmetric umbrella motion. This pairing is a compromise between maximizing the H3e-H3e and the He-dopant attractions, and suppressing at the same time the "hard-core" repulsion. Although the He-He attractive interaction is rather weak, its contribution to the total energy is found to scale as a power of three and it thus increasingly affects the pair density distributions as the cluster grows in size.

A molecular dynamics study on the role of attractive and repulsive forces in internal energy, internal pressure and structure of dense fluids

NASA Astrophysics Data System (ADS)

Goharshadi, Elaheh K.; Morsali, Ali; Mansoori, G. Ali

2007-01-01

Isotherms of experimental data of internal pressure of dense fluids versus molar volume, Vm are shown to have each a maximum point at a Vmax below the critical molar volume. In this study, we investigated the role of attractive and repulsive intermolecular energies on this behavior using a molecular dynamics simulation technique. In the simulation, we choose the Lennard-Jones (LJ) intermolecular potential energy function. The LJ potential is known to be an effective potential representing a statistical average of the true pair and many-body interactions in simple molecular systems. The LJ potential function is divided into attractive and repulsive parts. MD calculations have produced internal energy, potential energy, transitional kinetic energy, and radial distribution function (RDF) for argon at 180 K and 450 K using LJ potential, LJ repulsive, and LJ attractive parts. It is shown that the LJ potential function is well capable of predicting the inflection point in the internal energy-molar volume curve as well as maximum point in the internal pressure-molar volume curve. It is also shown that at molar volumes higher than Vmax, the attractive forces have strong influence on determination of internal energy and internal pressure. At volumes lower than Vmax, neither repulsive nor attractive forces are dominating. Also, the coincidence between RDFs resulting from LJ potential and repulsive parts of LJ potential improves as molar volume approaches Vmax from high molar volumes. The coincidence becomes complete at Vmax ⩾ V.

The Impact of the Nuclear Equation of State in Core Collapse Supernovae

NASA Astrophysics Data System (ADS)

Baird, M. L.; Lentz, E. J.; Hix, W. R.; Mezzacappa, A.; Messer, O. E. B.; Liebendoerfer, M.; TeraScale Supernova Initiative Collaboration

2005-12-01

One of the key ingredients to the core collapse supernova mechanism is the physics of matter at or near nuclear density. Included in simulations as part of the Equation of State (EOS), nuclear repulsion experienced at high densities are responsible for the bounce shock, which initially causes the outer envelope of the supernova to expand, as well as determining the structure of the newly formed proto-neutron star. Recent years have seen renewed interest in this fundamental piece of supernova physics, resulting in several promising candidate EOS parameterizations. We will present the impact of these variations in the nuclear EOS using spherically symmetric, Newtonian and General Relativistic neutrino transport simulations of stellar core collapse and bounce. This work is supported in part by SciDAC grants to the TeraScale Supernovae Initiative from the DOE Office of Science High Energy, Nuclear, and Advanced Scientific Computing Research Programs. Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for U.S. Department of Energy under contract DEAC05-00OR22725

Thermodynamic curvature for attractive and repulsive intermolecular forces

NASA Astrophysics Data System (ADS)

May, Helge-Otmar; Mausbach, Peter; Ruppeiner, George

2013-09-01

The thermodynamic curvature scalar R for the Lennard-Jones system is evaluated in phase space, including vapor, liquid, and solid state. We paid special attention to the investigation of R along vapor-liquid, liquid-solid, and vapor-solid equilibria. Because R is a measure of interaction strength, we traced out the line R=0 dividing the phase space into regions with effectively attractive (R<0) or repulsive (R>0) interactions. Furthermore, we analyzed the dependence of R on the strength of attraction applying a perturbation ansatz proposed by Weeks-Chandler-Anderson. Our results show clearly a transition from R>0 (for poorly repulsive interaction) to R<0 when loading attraction in the intermolecular potential.

Quasi-one-dimensional spin-orbit- and Rabi-coupled bright dipolar Bose-Einstein-condensate solitons

NASA Astrophysics Data System (ADS)

Chiquillo, Emerson

2018-01-01

We study the formation of stable bright solitons in quasi-one-dimensional (quasi-1D) spin-orbit- (SO-) and Rabi-coupled two pseudospinor dipolar Bose-Einstein condensates (BECs) of 164Dy atoms in the presence of repulsive contact interactions. As a result of the combined attraction-repulsion effect of both interactions and the addition of SO and Rabi couplings, two kinds of ground states in the form of self-trapped bright solitons can be formed, a plane-wave soliton (PWS) and a stripe soliton (SS). These quasi-1D solitons cannot exist in a condensate with purely repulsive contact interactions and SO and Rabi couplings (no dipole). Neglecting the repulsive contact interactions, our findings also show the possibility of creating PWSs and SSs. When the strengths of the two interactions are close to each other, the SS develops an oscillatory instability indicating a possibility of a breather solution, eventually leading to its destruction. We also obtain a phase diagram showing regions where the solution is a PWS or SS.

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.

Repulsive hydration forces between calcite surfaces and their effect on the brittle strength of calcite-bearing rocks

NASA Astrophysics Data System (ADS)

Røyne, Anja; Dalby, Kim N.; Hassenkam, Tue

2015-06-01

The long-term mechanical strength of calcite-bearing rocks is highly dependent on the presence and nature of pore fluids, and it has been suggested that the observed effects are due to changes in nanometer-scale surface forces near fracture tips and grain contacts. In this letter, we present measurements of forces between two calcite surfaces in air and water-glycol mixtures using the atomic force microscope. We show a time- and load-dependent adhesion at low water concentrations and a strong repulsion in the presence of water, which is most likely due to hydration of the strongly hydrophilic calcite surfaces. We argue that this hydration repulsion can explain the commonly observed water-induced decrease in strength in calcitic rocks and single calcite crystals. Furthermore, this relatively simple experimental setup may serve as a useful tool for analyzing surface forces in other mineral-fluid combinations.

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.

The temperature dependent collective dynamics of liquid sodium

NASA Astrophysics Data System (ADS)

Patel, A. B.; Khambholja, S. G.; Bhatt, N. K.; Thakore, B. Y.; Vyas, P. R.; Jani, A. R.

2012-06-01

Liquid alkali metals show, near the melting point, an upward bending of the dispersion relation at small momentum transfer values. This so-called positive dispersion can be described within generalized hydrodynamics as a visco-elastic reaction of the liquid. There is a speculation that long-living clusters could be the physical reason behind this phenomenon. To shed light on this question a treatment of pseudopotential theory on liquid sodium was performed at different temperatures starting at the melting point. In the present study, we used the modified empty core potential due to Hasegawa et al. (J. Non-Cryst. Solids, 117/118 (1990) 300) along with a local field correction due to Ichimaru-Utsumi (IU) to explain electron-ion interaction. The potential used is composed of a full electron-ion interaction and a repulsive delta function, which represents the orthogonalisation effect due to the s core states. The temperature dependence of pair potential is calculated by using the damping term exp(-πkBTr/2kF). While the expression for phonon dispersions are derived within the memory function formalism. Results thus obtained are well compared with the other theoretical and experimental results.

Ion size effects upon ionic exclusion from dielectric interfaces and slit nanopores

NASA Astrophysics Data System (ADS)

Buyukdagli, Sahin; Achim, C. V.; Ala-Nissila, T.

2011-05-01

A previously developed field-theoretic model (Coalson et al 1995 J. Chem. Phys. 102 4584) that treats core collisions and Coulomb interactions on the same footing is investigated in order to understand ion size effects on the partition of neutral and charged particles at planar interfaces and the ionic selectivity of slit nanopores. We introduce a variational scheme that can go beyond the mean-field (MF) regime and couple in a consistent way pore-modified core interactions, steric effects, electrostatic solvation and image-charge forces, and surface charge induced electrostatic potential. Density profiles of neutral particles in contact with a neutral hard wall, obtained from Monte Carlo (MC) simulations are compared with the solutions of mean-field and variational equations. A recently proposed random-phase approximation (RPA) method is tested as well. We show that in the dilute limit, the MF and the variational theories agree well with simulation results, in contrast to the RPA method. The partition of charged Yukawa particles at a neutral dielectric interface (e.g. an air-water or protein-water interface) is investigated. It is shown that as a result of the competition between core collisions that push the ions toward the surface, and repulsive solvation and image forces that exclude them from the interface, a concentration peak of finite size ions sets in close to the dielectric interface. This effect is amplified with increasing ion size and bulk concentration. An integral expression for the surface tension that accounts for excluded volume effects is computed and the decrease of the surface tension with increasing ion size is illustrated. We also characterize the role played by the ion size in the ionic selectivity of neutral slit nanopores. We show that the complex interplay between electrostatic forces, excluded volume effects induced by core collisions and steric effects leads to an unexpected reversal in the ionic selectivity of the pore with varying pore size: while large pores exhibit a higher conductivity for large ions, narrow pores exclude large ions more efficiently than small ones.

Hierarchical self-assembly of nanoparticles in polymer matrix and the nature of the interparticle interaction

NASA Astrophysics Data System (ADS)

Lin, Yu-Chiao; Chen, Chun-Yu; Chen, Hsin-Lung; Hashimoto, Takeji; Chen, Show-An; Li, Yen-Cheng

2015-06-01

Using small angle X-ray scattering (SAXS), we elucidated the spatial organization of palladium (Pd) nanoparticles (NPs) in the polymer matrix of poly(2-vinylpyridine) (P2VP) and the nature of inter-nanoparticle interactions, where the NPs were synthesized in the presence of P2VP by the reduction of palladium acetylacetonate (Pd(acac)2). The experimental SAXS profiles were analysed on the basis of a hierarchical structure model considering the following two types of interparticle potential: (i) hard-core repulsion only (i.e., the hard-sphere interaction) and (ii) hard-core repulsion together with an attractive potential well (i.e., the sticky hard-sphere interaction). The corresponding theoretical scattering functions, which were used for analysing the experimental SAXS profiles, were obtained within the context of the Percus-Yevick closure and the Ornstein-Zernike equation in the fundamental liquid theory. The analyses revealed that existence of the attractive potential well is indispensable to account for the experimental SAXS profiles. Moreover, the morphology of the hybrids was found to be characterized by a hierarchical structure with three levels, where about six primary NPs with the diameter of ca. 1.8 nm (level one) formed local clusters (level two), and these clusters aggregated to build up a large-scale mass-fractal structure (level three) with the fractal dimension of ca. 2.3. The scattering function developed here is of general use for quantitatively characterizing the morphological structures of polymer/NP hybrids and, in particular, for exploring the interaction potential of the NPs on the basis of the fundamental liquid theory.

Cosmicflows-3: Cold Spot Repeller?

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

Courtois, Hélène M.; Graziani, Romain; Dupuy, Alexandra

The three-dimensional gravitational velocity field within z ∼ 0.1 has been modeled with the Wiener filter methodology applied to the Cosmicflows-3 compilation of galaxy distances. The dominant features are a basin of attraction and two basins of repulsion. The major basin of attraction is an extension of the Shapley concentration of galaxies. One basin of repulsion, the Dipole Repeller, is located near the anti-apex of the cosmic microwave background dipole. The other basin of repulsion is in the proximate direction toward the “Cold Spot” irregularity in the cosmic microwave background. It has been speculated that a vast void might contributemore » to the amplitude of the Cold Spot from the integrated Sachs–Wolfe effect.« less

Pair interactions of heavy vortices in quantum fluids

NASA Astrophysics Data System (ADS)

Pshenichnyuk, Ivan A.

2018-02-01

The dynamics of quantum vortex pairs carrying heavy doping matter trapped inside their cores is studied. The nonlinear classical matter field formalism is used to build a universal mathematical model of a heavy vortex applicable to different types of quantum mixtures. It is shown how the usual vortex dynamics typical for undoped pairs qualitatively changes when heavy dopants are used: heavy vortices with opposite topological charges (chiralities) attract each other, while vortices with the same charge are repelled. The force responsible for such behavior appears as a result of superposition of vortices velocity fields in the presence of doping substance and can be considered as a special realization of the Magnus effect. The force is evaluated quantitatively and its inverse proportionality to the distance is demonstrated. The mechanism described in this paper gives an example of how a light nonlinear classical field may realize repulsive and attractive interactions between embedded heavy impurities.

Physicochemical properties of micelles of poly(styrene-b-[3-(methacryloylamino)propyl]trimethylammonium chloride-b-ethylene oxide) in aqueous solutions.

PubMed

Liu, Jingjing; Liu, Dian; Yokoyama, Yuuichi; Yusa, Shin-Ichi; Nakashima, Kenichi

2009-01-20

Polymeric micelles from a new triblock copolymer, polystyrene-block-poly[(3-(methacryloylamino)propyl)trimethylammonium chloride]-block-poly(ethylene oxide) (PS-b-PMAPTAC-b-PEO), were prepared in aqueous solutions and characterized by various techniques including dynamic light scattering (DLS), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and fluorescence spectroscopy. The micelle consists of a PS core, PMAPTAC shell, and PEO corona. It was revealed by SEM and DLS measurements that the micelles have a spherical structure with a hydrodynamic diameter about 75 nm. The addition of tungstate to the micellar solution caused a morphological change in the micelles from extended to shrunken spheres, which can be attributed to the fact that electrostatic repulsion among the cationic PMAPTAC blocks is canceled by the negative charge of the bound tungstate ions. Effective incorporation of tungstate ions into the micelles were confirmed by TEM and zeta-potential measurements.

Review of 72.5kV double-break vacuum circuit breaker based on rapid repulsion actuator

NASA Astrophysics Data System (ADS)

Zhuofan, Tang; Lijun, Qin

2017-07-01

72.5kV double-break vacuum circuit breakers based on rapid repulsion actuator remain blank in China. Based on the theoretical analysis and experimental results from researchers, the design of 72.5kV double-break vacuum circuit breakers based on rapid repulsion actuator was presented. It takes the form of double-break, using two standard 40.5kV vacuum interrupter in series at the bottom, which adopt a permanent magnetic repulsion actuator. The permanent magnetic repulsion actuator consists of rapid repulsion actuator and magnetic retentivity actuator. On the basis above, we produced the prototype, and the superiority of the design was verified through the experiments.

Investigation of attractive and repulsive interactions associated with ketones in supercritical CO2, based on Raman spectroscopy and theoretical calculations.

PubMed

Kajiya, Daisuke; Saitow, Ken-ichi

2013-08-07

Carbonyl compounds are solutes that are highly soluble in supercritical CO2 (scCO2). Their solubility governs the efficiency of chemical reactions, and is significantly increased by changing a chromophore. To effectively use scCO2 as solvent, it is crucial to understand the high solubility of carbonyl compounds, the solvation structure, and the solute-solvent intermolecular interactions. We report Raman spectroscopic data, for three prototypical ketones dissolved in scCO2, and four theoretical analyses. The vibrational Raman spectra of the C=O stretching modes of ketones (acetone, acetophenone, and benzophenone) were measured in scCO2 along the reduced temperature Tr = T∕Tc = 1.02 isotherm as a function of the reduced density ρr = ρ∕ρc in the range 0.05-1.5. The peak frequencies of the C=O stretching modes shifted toward lower energies as the fluid density increased. The density dependence was analyzed by using perturbed hard-sphere theory, and the shift was decomposed into attractive and repulsive energy components. The attractive energy between the ketones and CO2 was up to nine times higher than the repulsive energy, and its magnitude increased in the following order: acetone < acetophenone < benzophenone. The Mulliken charges of the three solutes and CO2 molecules obtained by using quantum chemistry calculations described the order of the magnitude of the attractive energy and optimized the relative configuration between each solute and CO2. According to theoretical calculations for the dispersion energy, the dipole-induced-dipole interaction energy, and the frequency shift due to their interactions, the experimentally determined attractive energy differences in the three solutes were attributed to the dispersion energies that depended on a chromophore attached to the carbonyl groups. It was found that the major intermolecular interaction with the attractive shift varied from dipole-induced dipole to dispersion depending on the chromophore in the ketones in scCO2. As the common conclusion for the Raman spectral measurements and the four theoretical calculations, solute polarizability, modified by the chromophore, was at the core of the solute-solvent interactions of the ketones in scCO2.

Initial Stage of Aerosol Formation from Oversaturated Vapors

NASA Astrophysics Data System (ADS)

Lushnikov, A. A.; Zagainov, V. A.; Lyubovtseva, Yu. S.

2018-03-01

The formation of aerosol particles from oversaturated vapor was considered assuming that the stable nuclei of the new phase contain two (dimers) or three (trimers) condensing vapor molecules. Exact expressions were derived and analyzed for the partition functions of the dimer and trimer suspended in a carrier gas for the rectangular well and repulsive core intermolecular potentials. The equilibrium properties of these clusters and the nucleation rate of aerosol particles were discussed. The bound states of clusters were introduced using a limitation on their total energy: molecular clusters with a negative total energy were considered to exclude configurations with noninteracting fragments.

Nucleon matter equation of state, particle number fluctuations, and shear viscosity within UrQMD box calculations

NASA Astrophysics Data System (ADS)

Motornenko, A.; Bravina, L.; Gorenstein, M. I.; Magner, A. G.; Zabrodin, E.

2018-03-01

Properties of equilibrated nucleon system are studied within the ultra-relativistic quantum molecular dynamics (UrQMD) transport model. The UrQMD calculations are done within a finite box with periodic boundary conditions. The system achieves thermal equilibrium due to nucleon-nucleon elastic scattering. For the UrQMD-equilibrium state, nucleon energy spectra, equation of state, particle number fluctuations, and shear viscosity η are calculated. The UrQMD results are compared with both, statistical mechanics and Chapman-Enskog kinetic theory, for a classical system of nucleons with hard-core repulsion.

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

Lefschetz thimbles in fermionic effective models with repulsive vector-field

NASA Astrophysics Data System (ADS)

Mori, Yuto; Kashiwa, Kouji; Ohnishi, Akira

2018-06-01

We discuss two problems in complexified auxiliary fields in fermionic effective models, the auxiliary sign problem associated with the repulsive vector-field and the choice of the cut for the scalar field appearing from the logarithmic function. In the fermionic effective models with attractive scalar and repulsive vector-type interaction, the auxiliary scalar and vector fields appear in the path integral after the bosonization of fermion bilinears. When we make the path integral well-defined by the Wick rotation of the vector field, the oscillating Boltzmann weight appears in the partition function. This "auxiliary" sign problem can be solved by using the Lefschetz-thimble path-integral method, where the integration path is constructed in the complex plane. Another serious obstacle in the numerical construction of Lefschetz thimbles is caused by singular points and cuts induced by multivalued functions of the complexified scalar field in the momentum integration. We propose a new prescription which fixes gradient flow trajectories on the same Riemann sheet in the flow evolution by performing the momentum integration in the complex domain.

Magnetoresistance effect of heat generation in a single-molecular spin-valve

NASA Astrophysics Data System (ADS)

Jiang, Feng; Yan, Yonghong; Wang, Shikuan; Yan, Yijing

2016-02-01

Based on non-equilibrium Green's functions' theory and small polaron transformation's technology, we study the heat generation by current through a single-molecular spin-valve. Numerical results indicate that the variation of spin polarization degree can change heat generation effectively, the spin-valve effect happens not only in electrical current but also in heat generation when Coulomb repulsion in quantum dot is smaller than phonon frequency and interestingly, when Coulomb repulsion is larger than phonon frequency, the inverse spin-valve effect appears by sweeping gate voltage and is enlarged with bias increasing. The inverse spin-valve effect will induce the unique heat magnetoresistance effect, which can be modulated from heat-resistance to heat-gain by gate voltage easily.

Repulsive four-body interactions of α particles and quasistable nuclear α -particle condensates in heavy self-conjugate nuclei

NASA Astrophysics Data System (ADS)

Bai, Dong; Ren, Zhongzhou

2018-05-01

We study the effects of repulsive four-body interactions of α particles on nuclear α -particle condensates in heavy self-conjugate nuclei using a semianalytic approach, and find that the repulsive four-body interactions could decrease the critical number of α particles, beyond which quasistable α -particle condensate states can no longer exist, even if these four-body interactions make only tiny contributions to the total energy of the Hoyle-like state of 16O. Explicitly, we study eight benchmark parameter sets, and find that the critical number Ncr decreases by |Δ Ncr|˜1 -4 from Ncr˜11 with vanishing four-body interactions. We also discuss the effects of four-body interactions on energies and radii of α -particle condensates. Our study can be useful for future experiments to study α -particle condensates in heavy self-conjugate nuclei. Also, the experimental determination of Ncr will eventually help establish a better understanding on the α -particle interactions, especially the four-body interactions.

Competing Hydrophobic and Screened-Coulomb Interactions in Hepatitis B Virus Capsid Assembly

PubMed Central

Kegel, Willem K.; Schoot, Paul van der

2004-01-01

Recent experiments show that, in the range from ∼15 to 45°C, an increase in the temperature promotes the spontaneous assembly into capsids of the Escherichia coli-expressed coat proteins of hepatitis B virus. Within that temperature interval, an increase in ionic strength up to five times that of standard physiological conditions also acts to promote capsid assembly. To explain both observations we propose an interaction of mean force between the protein subunits that is the sum of an attractive hydrophobic interaction, driving the self-assembly, and a repulsive electrostatic interaction, opposing the self-assembly. We find that the binding strength of the capsid subunits increases with temperature virtually independently of the ionic strength, and that, at fixed temperature, the binding strength increases with the square root of ionic strength. Both predictions are in quantitative agreement with experiment. We point out the similarities of capsid assembly in general and the micellization of surfactants. Finally we make plausible that electrostatic repulsion between the native core subunits of a large class of virus suppresses the formation in vivo of empty virus capsids, that is, without the presence of the charge-neutralizing nucleic acid. PMID:15189887

Probing the Repulsive Core of the Nucleon-Nucleon Interaction via the 4He(e,e`pN) Triple-Coincidence Reaction

DOE PAGES

Korover, Igor; Muangma, Navaphon; Hen, Or; ...

2014-07-01

We studied simultaneously the 4He(e,e'p), 4He(e,e'pp), and 4He(e,e'pn) reactions at Q 2=2 [GeV/c] 2 and x B >1, for a (e,e'p) missing-momentum range of 400 to 830 MeV/c. The knocked-out proton was detected in coincidence with a proton or neutron recoiling almost back to back to the missing momentum, leaving the residual A=2 system at low excitation energy. These data were used to identify two-nucleon short-range correlated pairs and to deduce their isospin structure as a function of missing momentum in a region where the nucleon-nucleon force is expected to change from predominantly tensor to repulsive. Neutron-proton pairs dominate themore » high-momentum tail of the nucleon momentum distributions, but their abundance is reduced as the nucleon momentum increases beyond ~500 MeV/c. The extracted fraction of proton-proton pairs is small and almost independent of the missing momentum in the range we studied. Our data are compared with ab-initio calculations of two-nucleon momentum distributions in 4He.« less

Repulsive force support system feasibility study

NASA Technical Reports Server (NTRS)

Boom, R. W.; Abdelsalam, M. K.; Eyssa, Y. M.; Mcintosh, G. E.

1987-01-01

A new concept in magnetic levitation and control is introduced for levitation above a plane. A set of five vertical solenoid magnets mounted flush below the plane supports and controls the model in five degrees of freedom. The compact system of levitation coils is contained in a space 2.4 m (96 in) diameter by 1 m (40 in) deep with the top of the levitation system 0.9 m (36 in) below the center line of the suspended model. The levitated model has a permanent magnet core held in position by the five parallel superconductive solenoids symmetrically located in a circle. The control and positioning system continuously corrects for model position in five dimensions using computer current pulses superimposed on the levitation coil base currents. The conceptual designs include: superconductive and Nd-Fe-B permanent magnet model cores and levitation solenoids of either superconductive, cryoresistive, or room temperature windings.

Quantum phases of dipolar soft-core bosons

NASA Astrophysics Data System (ADS)

Grimmer, D.; Safavi-Naini, A.; Capogrosso-Sansone, B.; Söyler, Ş. G.

2014-10-01

We study the phase diagram of a system of soft-core dipolar bosons confined to a two-dimensional optical lattice layer. We assume that dipoles are aligned perpendicular to the layer such that the dipolar interactions are purely repulsive and isotropic. We consider the full dipolar interaction and perform path-integral quantum Monte Carlo simulations using the worm algorithm. Besides a superfluid phase, we find various solid and supersolid phases. We show that, unlike what was found previously for the case of nearest-neighbor interaction, supersolid phases are stabilized by doping the solids not only with particles but with holes as well. We further study the stability of these quantum phases against thermal fluctuations. Finally, we discuss pair formation and the stability of the pair checkerboard phase formed in a bilayer geometry, and we suggest experimental conditions under which the pair checkerboard phase can be observed.

Influence of flow constraints on the properties of the critical endpoint of symmetric nuclear matter

NASA Astrophysics Data System (ADS)

Ivanytskyi, A. I.; Bugaev, K. A.; Sagun, V. V.; Bravina, L. V.; Zabrodin, E. E.

2018-06-01

We propose a novel family of equations of state for symmetric nuclear matter based on the induced surface tension concept for the hard-core repulsion. It is shown that having only four adjustable parameters the suggested equations of state can, simultaneously, reproduce not only the main properties of the nuclear matter ground state, but the proton flow constraint up its maximal particle number densities. Varying the model parameters we carefully examine the range of values of incompressibility constant of normal nuclear matter and its critical temperature, which are consistent with the proton flow constraint. This analysis allows us to show that the physically most justified value of nuclear matter critical temperature is 15.5-18 MeV, the incompressibility constant is 270-315 MeV and the hard-core radius of nucleons is less than 0.4 fm.

Synthesis and Self-Assembly of Block Copolymers Containing Temperature Sensitive and Degradable Chain Segments.

PubMed

Gong, Hong-Liang; Lei, Lei; Shi, Shu-Xian; Xia, Yu-Zheng; Chen, Xiao-Nong

2018-05-01

In this work, polylactide-b-poly(N-isopropylacrylamide) were synthesized by the combination of controlled ring-opening polymerization and reversible addition fragmentation chain transfer polymerization. These block copolymers with molecular weight range from 7,900 to 12,000 g/mol and narrow polydispersity (≤1.19) can self-assemble into micelles (polylactide core, poly(N-isopropylacrylamide) shell) in water at certain temperature range, which have been evidenced by laser particle size analyzer proton nuclear magnetic resonance and transmission electron microscopy. Such micelles exhibit obvious thermo-responsive properties: (1) Poly(N-isopropylacrylamide) blocks collapse on the polylactide core as system temperature increase, leading to reduce of micelle size. (2) Micelles with short poly(N-isopropylacrylamide) blocks tend to aggregate together when temperature increased, which is resulted from the reduction of the system hydrophilicity and the decreased repulsive force between micelles.

Experimental and theoretical studies of the colloidal stability of nanoparticles-a general interpretation based on stability maps.

PubMed

Segets, Doris; Marczak, Renata; Schäfer, Stefan; Paula, Carolin; Gnichwitz, Jan-Frederik; Hirsch, Andreas; Peukert, Wolfgang

2011-06-28

The current work addresses the understanding of the stabilization of nanoparticles in suspension. Specifically, we study ZnO in ethanol for which the influence of particle size and reactant ratio as well as surface coverage on colloidal stability in dependence of the purification progress was investigated. The results revealed that the well-known ζ-potential determines not only the colloidal stability but also the surface coverage of acetate groups bound to the particle surface. The acetate groups act as molecular spacers between the nanoparticles and prevent agglomeration. Next to DLVO calculations based on the theory of Derjaguin, Landau, Verwey and Overbeek using a core-shell model we find that the stability is better understood in terms of dimensionless numbers which represent attractive forces as well as electrostatic repulsion, steric effects, transport properties, and particle concentration. Evaluating the colloidal stability in dependence of time by means of UV-vis absorption measurements a stability map for ZnO is derived. From this map it becomes clear that the dimensionless steric contribution to colloidal stability scales with a stability parameter including dimensionless repulsion and attraction as well as particle concentration and diffusivity of the particles according to a power law with an exponent of -0.5. Finally, we show that our approach is valid for other stabilizing molecules like cationic dendrons and is generally applicable for a wide range of other material systems within the limitations of vanishing van der Waals forces in refractive index matched situations, vanishing ζ-potential and systems without a stabilizing shell around the particle surface.

Casimir effect for perfect electromagnetic conductors (PEMCs): a sum rule for attractive/repulsive forces

NASA Astrophysics Data System (ADS)

Rode, Stefan; Bennett, Robert; Yoshi Buhmann, Stefan

2018-04-01

We discuss the Casimir effect for boundary conditions involving perfect electromagnetic conductors, which interpolate between perfect electric conductors and perfect magnetic conductors. Based on the corresponding reciprocal Green’s tensor we construct the Green’s tensor for two perfectly reflecting plates with magnetoelectric coupling (non-reciprocal media) within the framework of macroscopic quantum electrodynamics. We calculate the Casimir force between two arbitrary perfect electromagnetic conductor plates, resulting in a universal analytic expression that connects the attractive Casimir force with the repulsive Boyer force. We relate the results to a duality symmetry of electromagnetism.

Repulsive gravity induced by a conformally coupled scalar field implies a bouncing radiation-dominated universe

NASA Astrophysics Data System (ADS)

Antunes, V.; Novello, M.

2017-04-01

In the present work we revisit a model consisting of a scalar field with a quartic self-interaction potential non-minimally (conformally) coupled to gravity (Novello in Phys Lett 90A:347 1980). When the scalar field vacuum is in a broken symmetry state, an effective gravitational constant emerges which, in certain regimes, can lead to gravitational repulsive effects when only ordinary radiation is coupled to gravity. In this case, a bouncing universe is shown to be the only cosmological solution admissible by the field equations when the scalar field is in such broken symmetry state.

Hadron resonance gas with repulsive interactions and fluctuations of conserved charges

DOE PAGES

Huovinen, Pasi; Petreczky, Peter

2017-12-11

We discuss the role of repulsive baryon-baryon interactions in a hadron gas using relativistic virial expansion and repulsive mean field approaches. The fluctuations of the baryon number as well as strangeness-baryon correlations are calculated in the hadron resonance gas with repulsive interactions and compared with the recent lattice QCD results. In particular, we calculate the difference between the second and fourth order fluctuations and correlations of baryon number and strangeness, that have been proposed as probes of deconfinement. We show that for not too high temperatures these differences could be understood in terms of repulsive interactions.

Effects of a hyperonic many-body force on BΛ values of hypernuclei

NASA Astrophysics Data System (ADS)

Isaka, M.; Yamamoto, Y.; Rijken, Th. A.

2017-04-01

The stiff equation of state (EoS) giving the neutron-star mass of 2 M⊙ suggests the existence of strongly repulsive many-body effects (MBE) not only in nucleon channels but also in hyperonic ones. As a specific model for MBE, the repulsive multi-Pomeron exchange potential (MPP) is added to the two-body interaction together with the phenomenological three-body attraction. For various versions of the Nijmegen interaction models, the MBE parts are determined so as to reproduce the observed data of BΛ. The mass dependence of BΛ values is shown to be reproduced well by adding MBE to the strong MPP repulsion, assuring the stiff EoS of hyperon-mixed neutron-star matter, in which P -state components of the adopted interaction model lead to almost vanishing contributions. The nuclear matter Λ N G -matrix interactions are derived and used in Λ hypernuclei on the basis of the averaged-density approximation (ADA). The BΛ values of hypernuclei with 9 ≤A ≤59 are analyzed in the framework of antisymmetrized molecular dynamics with use of the two types of Λ N G -matrix interactions including strong and weak MPP repulsions. The calculated values of BΛ reproduce the experimental data well within a few hundred keV. The values of BΛ in p states also can be reproduced well, when the ADA is modified to be suitable also for weakly bound Λ states.

Flexible histone tails in a new mesoscopic oligonucleosome model.

PubMed

Arya, Gaurav; Zhang, Qing; Schlick, Tamar

2006-07-01

We describe a new mesoscopic model of oligonucleosomes that incorporates flexible histone tails. The nucleosome cores are modeled using the discrete surface-charge optimization model, which treats the nucleosome as an electrostatic surface represented by hundreds of point charges; the linker DNAs are treated using a discrete elastic chain model; and the histone tails are modeled using a bead/chain hydrodynamic approach as chains of connected beads where each bead represents five protein residues. Appropriate charges and force fields are assigned to each histone chain so as to reproduce the electrostatic potential, structure, and dynamics of the corresponding atomistic histone tails at different salt conditions. The dynamics of resulting oligonucleosomes at different sizes and varying salt concentrations are simulated by Brownian dynamics with complete hydrodynamic interactions. The analyses demonstrate that the new mesoscopic model reproduces experimental results better than its predecessors, which modeled histone tails as rigid entities. In particular, our model with flexible histone tails: correctly accounts for salt-dependent conformational changes in the histone tails; yields the experimentally obtained values of histone-tail mediated core/core attraction energies; and considers the partial shielding of electrostatic repulsion between DNA linkers as a result of the spatial distribution of histone tails. These effects are crucial for regulating chromatin structure but are absent or improperly treated in models with rigid histone tails. The development of this model of oligonucleosomes thus opens new avenues for studying the role of histone tails and their variants in mediating gene expression through modulation of chromatin structure.

Collision-induced dissociation of [4Fe-4S] cubane cluster complexes: [Fe4S4Cl4 - x(SC2H5)x]2-/1- (x = 0-4)

NASA Astrophysics Data System (ADS)

Fu, You-Jun; Laskin, Julia; Wang, Lai-Sheng

2006-09-01

Collision-induced dissociation (CID) experiments on a series of [4Fe-4S] cluster ions, [Fe4S4Cl4 - x(SC2H5)x]2-/1- (x = 0-4), revealed that their fragmentation channels change with the coordination environment. Among the three Coulomb repulsion related channels for the doubly charged species, the collision induced electron detachment channel was found to become more significant from x = 0 to 4 due to the decreasing electron binding energies and the magnitude of repulsion Coulomb barrier, while both the ligand detachment of Cl- and the fission of the [Fe4S4]2+ core became more and more significant with the increase of the Cl- coordination, and eventually became the dominant channel at x = 0. From the parents containing the SC2H5 ligand, neutral losses of HSC2H5 (62 u) and/or HSCHCH2 (60 u) were observed. It was proposed that inter- and intra-ligand proton transfer could happen during the CID process, resulting in hydrogen coordination to the [4Fe-4S] cluster. In the presence of O2, [Fe4S4Cl3(SC2H5)]2- and [Fe4S4Cl4]2- can form the O2-substituted products [Fe4S4Cl2(SC2H5)O2]- and [Fe4S4Cl3O2]-, respectively. It was shown that the O2 complexation occurs by coordination to the empty iron site of the [4Fe-4S] cubane core after dissociation of one Cl- ligand.

Giant magnetoelectric effect in pure manganite-manganite heterostructures

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

Paul, Sanjukta; Pankaj, Ravindra; Yarlagadda, Sudhakar

2017-11-01

Obtaining strong magnetoelectric couplings in bulk materials and heterostructures is an ongoing challenge. We demonstrate that manganite heterostructures of the form (Insulator) /(LaMnO3)(n)/Interface/(CaMnO3)(n)/(Insulator) show strong multiferroicity in magnetic manganites where ferroelectric polarization is realized by charges leaking from LaMnO3 to CaMnO3 due to repulsion. Here, an effective nearest-neighbor electron-electron (electron-hole) repulsion (attraction) is generated by cooperative electron-phonon interaction. Double exchange, when a particle virtually hops to its unoccupied neighboring site and back, produces magnetic polarons that polarize antiferromagnetic regions. Thus a striking giant magnetoelectric effect ensues when an external electrical field enhances the electron leakage across the interface.

Theoretical analysis of the rotational barrier of ethane.

PubMed

Mo, Yirong; Gao, Jiali

2007-02-01

The understanding of the ethane rotation barrier is fundamental for structural theory and the conformational analysis of organic molecules and requires a consistent theoretical model to differentiate the steric and hyperconjugation effects. Due to recently renewed controversies over the barrier's origin, we developed a computational approach to probe the rotation barriers of ethane and its congeners in terms of steric repulsion, hyperconjugative interaction, and electronic and geometric relaxations. Our study reinstated that the conventional steric repulsion overwhelmingly dominates the barriers.

Scale-Dependent Stiffness and Internal Tension of a Model Brush Polymer

NASA Astrophysics Data System (ADS)

Berezney, John P.; Marciel, Amanda B.; Schroeder, Charles M.; Saleh, Omar A.

2017-09-01

Bottle-brush polymers exhibit closely grafted side chains that interact by steric repulsion, thereby causing stiffening of the main polymer chain. We use single-molecule elasticity measurements of model brush polymers to quantify this effect. We find that stiffening is only significant on long length scales, with the main chain retaining flexibility on short scales. From the elasticity data, we extract an estimate of the internal tension generated by side-chain repulsion; this estimate is consistent with the predictions of blob-based scaling theories.

High-Tc superconductivity: The t-J-V model and its applications

NASA Astrophysics Data System (ADS)

Roy, K.; Pal, P.; Nath, S.; Ghosh, N. K.

2017-05-01

We present numerical results of the t-J-V model in an 8-site tilted square cluster using exact diagonalization (ED) method with periodic boundary conditions. Effective hopping amplitude initially increases with inter-site Coulomb repulsion (V), but decreases at larger V's. The hole-hole correlation decreases with inter-site distances at smaller V. With the increase of Coulomb repulsion, the system becomes ordered. The specific heat curves confirm the non-Fermi liquid behavior of the system under t-J-V model.

The Adam family metalloprotease Kuzbanian regulates the cleavage of the roundabout receptor to control axon repulsion at the midline

PubMed Central

Coleman, Hope A.; Labrador, Juan-Pablo; Chance, Rebecca K.; Bashaw, Greg J.

2010-01-01

Slits and their Roundabout (Robo) receptors mediate repulsive axon guidance at the Drosophila ventral midline and in the vertebrate spinal cord. Slit is cleaved to produce fragments with distinct signaling properties. In a screen for genes involved in Slit-Robo repulsion, we have identified the Adam family metalloprotease Kuzbanian (Kuz). Kuz does not regulate midline repulsion through cleavage of Slit, nor is Slit cleavage essential for repulsion. Instead, Kuz acts in neurons to regulate repulsion and Kuz can cleave the Robo extracellular domain in Drosophila cells. Genetic rescue experiments using an uncleavable form of Robo show that this receptor does not maintain normal repellent activity. Finally, Kuz activity is required for Robo to recruit its downstream signaling partner, Son of sevenless (Sos). These observations support the model that Kuz-directed cleavage is important for Robo receptor activation. PMID:20570941

Distinct collective states due to trade-off between attractive and repulsive couplings

NASA Astrophysics Data System (ADS)

Sathiyadevi, K.; Chandrasekar, V. K.; Senthilkumar, D. V.; Lakshmanan, M.

2018-03-01

We investigate the effect of repulsive coupling together with an attractive coupling in a network of nonlocally coupled oscillators. To understand the complex interaction between these two couplings we introduce a control parameter in the repulsive coupling which plays a crucial role in inducing distinct complex collective patterns. In particular, we show the emergence of various cluster chimera death states through a dynamically distinct transition route, namely the oscillatory cluster state and coherent oscillation death state as a function of the repulsive coupling in the presence of the attractive coupling. In the oscillatory cluster state, the oscillators in the network are grouped into two distinct dynamical states of homogeneous and inhomogeneous oscillatory states. Further, the network of coupled oscillators follow the same transition route in the entire coupling range. Depending upon distinct coupling ranges, the system displays different number of clusters in the death state and oscillatory state. We also observe that the number of coherent domains in the oscillatory cluster state exponentially decreases with increase in coupling range and obeys a power-law decay. Additionally, we show analytical stability for observed solitary state, synchronized state, and incoherent oscillation death state.

Self-assembly of self-limiting monodisperse supraparticles from polydisperse nanoparticles

NASA Astrophysics Data System (ADS)

Xia, Yunsheng; Nguyen, Trung Dac; Yang, Ming; Lee, Byeongdu; Santos, Aaron; Podsiadlo, Paul; Tang, Zhiyong; Glotzer, Sharon C.; Kotov, Nicholas A.

2011-09-01

Nanoparticles are known to self-assemble into larger structures through growth processes that typically occur continuously and depend on the uniformity of the individual nanoparticles. Here, we show that inorganic nanoparticles with non-uniform size distributions can spontaneously assemble into uniformly sized supraparticles with core-shell morphologies. This self-limiting growth process is governed by a balance between electrostatic repulsion and van der Waals attraction, which is aided by the broad polydispersity of the nanoparticles. The generic nature of the interactions creates flexibility in the composition, size and shape of the constituent nanoparticles, and leads to a large family of self-assembled structures, including hierarchically organized colloidal crystals.

Interaction and particle{endash}hole symmetry of Laughlin quasiparticles

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

Wojs, Arkadiusz

2001-06-15

The pseudopotentials describing interaction of Laughlin quasielectrons (QE) and quasiholes (QH) in an infinite fractional quantum Hall system are studied. The QE and QH pseudopotentials are similar, which suggests the (approximate) particle{endash}hole symmetry recovered in the thermodynamical limit. The problem of the hypothetical symmetry-breaking QE hard-core repulsion is resolved by the estimate that the {open_quotes}forbidden{close_quotes} QE pair state has too high an energy and is unstable. Strong oscillations of the QE and QH pseudopotentials persist in an infinite system, and the analogous QE and QH pair states with small relative angular momentum and nearly vanishing interaction energy are predicted.

Aggregation behavior of TiO2 nanoparticles in municipal effluent: Influence of ionic strengthen and organic compounds.

PubMed

Ren, Meijie; Horn, Harald; Frimmel, Fritz H

2017-10-15

The influence of ionic strengthen and dissolved organic matter (DOM) on the aggregation of TiO 2 nanoparticles (NPs) in municipal effluent was investigated. The results demonstrated that DOM promoted the mobility of NPs in aquatic system by synergism between static repulsion and steric effect, while electrolytes were opposite by charge-neutralization. The physical-chemical characteristics of DOM played the major role on the mobility of NPs. Bovine serum albumin (BSA) showed the strongest enhancement on the mobility of TiO 2 NPs. High adsorption of BSA introduced vast negative charges on the TiO 2 NPs' surface, leading to static repulsion and neutralizing positive charges of electrolytes in surrounding as well. By contrast, another protein α-amylase retarded the aggregation rate of TiO 2 NPs through steric repulsion of the long-chain construction. Humic substances (Fulvic acid and alginate) also reflected the combination of static repulsion and steric effect. However, in the high electrolytes concentration (especially Ca 2+ ), the long-chain aliphatic compounds were prone to form calcium bridge which increased the hydrodynamic diameter of TiO 2 aggregates consequently. Sodium dodecylbenzene sulfonate (SDBS) showed low adsorption capacity, while the unabsorbed SDBS retarded the aggregates caused by the changes of pH and electrolytes. These data indicated that decreasing of DOC concentration in aqueous system was important to reduce the mobility and potential risk of NPs in aqueous system. Copyright © 2017 Elsevier Ltd. All rights reserved.

Influence of a repulsive vector coupling in magnetized quark matter

NASA Astrophysics Data System (ADS)

Denke, Robson Z.; Pinto, Marcus Benghi

2013-09-01

We consider two flavor magnetized quark matter in the presence of a repulsive vector coupling (GV) devoting special attention to the low temperature region of the phase diagram to show how this type of interaction counterbalances the effects produced by a strong magnetic field. The most important effects occur at intermediate and low temperatures affecting the location of the critical end point as well as the region of first order chiral transitions. When GV=0 the presence of high magnetic fields (eB≥10mπ2) increases the density coexistence region with respect to the case when B and GV are absent while a decrease of this region is observed at high GV values and vanishing magnetic fields. Another interesting aspect observed at the low temperature region is that the usual decrease of the coexistence chemical value (inverse magnetic catalysis) at GV=0 is highly affected by the presence of the vector interaction which acts in the opposite way. Our investigation also shows that the presence of a repulsive vector interaction enhances the de Haas-van Alphen oscillations which, for very low temperatures, take place at eB≲6mπ2. We observe that the presence of a magnetic field, together with a repulsive vector interaction, gives rise to a complex transition pattern since B favors the appearance of multiple solutions to the gap equation whereas GV turns some metastable solutions into stable ones allowing for a cascade of transitions to occur.

Controlling the growth of multiple ordered heteromolecular phases by utilizing intermolecular repulsion

NASA Astrophysics Data System (ADS)

Henneke, Caroline; Felter, Janina; Schwarz, Daniel; Stefan Tautz, F.; Kumpf, Christian

2017-06-01

Metal/organic interfaces and their structural, electronic, spintronic and thermodynamic properties have been investigated intensively, aiming to improve and develop future electronic devices. In this context, heteromolecular phases add new design opportunities simply by combining different molecules. However, controlling the desired phases in such complex systems is a challenging task. Here, we report an effective way of steering the growth of a bimolecular system composed of adsorbate species with opposite intermolecular interactions--repulsive and attractive, respectively. The repulsive species forms a two-dimensional lattice gas, the density of which controls which crystalline phases are stable. Critical gas phase densities determine the constant-area phase diagram that describes our experimental observations, including eutectic regions with three coexisting phases. We anticipate the general validity of this type of phase diagram for binary systems containing two-dimensional gas phases, and also show that the density of the gas phase allows engineering of the interface structure.

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

Transport coefficients of Lennard-Jones fluids: A molecular-dynamics and effective-hard-sphere treatment

NASA Astrophysics Data System (ADS)

Heyes, David M.

1988-04-01

This study evaluates the shear viscosity, self-diffusion coefficient, and thermal conductivity of the Lennard-Jones (LJ) fluid over essentially the entire fluid range by molecular-dynamics (MD) computer simulation. The Green-Kubo (GK) method is mainly used. In addition, for shear viscosity, homogeneous shear nonequilibrium MD (NEMD) is also employed and compared with experimental data on argon along isotherms. Reasonable agreement between GK, NEMD, and experiment is found. Hard-sphere MD modified Chapman-Enskog expressions for these transport coefficients are tested with use of a temperature-dependent effective hard-sphere diameter. Excellent agreement is found for shear viscosity. The thermal conductivity and, more so, self-diffusion coefficient is less successful in this respect. This behavior is attributed to the attractive part to the LJ potential and its soft repulsive core. Expressions for the constant-volume and -pressure activation energies for these transport coefficients are derived solely in terms of the thermodynamic properties of the LJ fluid. Also similar expressions for the activation volumes are given, which should have a wider range of applications than just for the LJ system.

Density of Electronic States in Impurity-Doped Quantum Well Wires

NASA Astrophysics Data System (ADS)

Sierra-Ortega, J.; Mikhailov, I. D.

2003-03-01

We analyze the electronic states in a cylindrical quantum well-wire (QWW) with randomly distributed neutral, D^0 and negatively charged D^- donors. In order to calculate the ground state energies of the off-center donors D^0 and D^- as a function of the distance from the axis of the QWW, we use the recently developed fractal dimension method [1]. There the problems are reduced to those similar for a hydrogen-like atom and a negative-hydrogen-like ion respectively, in an isotropic effective space with variable fractional dimension. The numerical trigonometric sweep method [2] and the three-parameter Hylleraas-type trial function are used to solve these problems. Novel curves for the density of impurity states in cylindrical QWWs with square-well, parabolic and soft-edge barrier potentials are present. Additionally we analyze the effect of the repulsive core on the density of the impurity states. [1] I.D. Mikhailov, F. J. Betancur, R. Escorcia and J. Sierra-Ortega, Phys. Stat. Sol., 234(b), 590 (2002) [2] F. J. Betancur, I. D. Mikhailov and L. E. Oliveira, J. Appl. Phys. D, 31, 3391(1998)

Phase diagrams for sticky rods in bulk and in a monolayer from a lattice free-energy functional for anisotropic particles with depletion attractions

NASA Astrophysics Data System (ADS)

Mortazavifar, M.; Oettel, M.

2017-09-01

A density functional of fundamental measure type for a lattice model of anisotropic particles with hard-core repulsions and effective attractions is derived in the spirit of the Asakura-Oosawa model. Through polymeric lattice particles of various size and shape, effective attractions of different strength and range between the colloids can be generated. The functional is applied to the determination of phase diagrams for sticky rods of length L in two dimensions, in three dimensions, and in a monolayer system on a neutral substrate. In all cases, there is a competition between ordering and gas-liquid transitions. In two dimensions, this gives rise to a tricritical point, whereas in three dimensions, the isotropic-nematic transition crosses over smoothly to a gas-nematic liquid transition. The richest phase behavior is found for the monolayer system. For L =2 , two stable critical points are found corresponding to a standard gas-liquid transition and a nematic liquid-liquid transition. For L =3 , the gas-liquid transition becomes metastable.

Wnt5a Evokes Cortical Axon Outgrowth and Repulsive Guidance by Tau Mediated Reorganization of Dynamic Microtubules

PubMed Central

Li, Li; Fothergill, Thomas; Hutchins, B Ian; Dent, Erik W; Kali, Katherine

2014-01-01

Wnt5a guides cortical axons in vivo by repulsion and in vitro evokes cortical axon outgrowth and repulsion by calcium signaling pathways. Here we examined the role of microtubule (MT) reorganization and dynamics in mediating effects of Wnt5a. Inhibiting MT dynamics with nocodazole and taxol abolished Wnt5a evoked axon outgrowth and repulsion of cultured hamster cortical neurons. EGFP-EB3 labeled dynamic MTs visualized in live cell imaging revealed that growth cone MTs align with the nascent axon. Wnt5a increased axon outgrowth by reorganization of dynamic MTs from a splayed to a bundled array oriented in the direction of axon extension, and Wnt5a gradients induced asymmetric redistribution of dynamic MTs toward the far side of the growth cone. Wnt5a gradients also evoked calcium transients that were highest on the far side of the growth cone. Calcium signaling and the reorganization of dynamic MTs could be linked by tau, a MT associated protein that stabilizes MTs. Tau is phosphorylated at the Ser 262 MT binding site by CaMKII, and is required for Wnt5a induced axon outgrowth and repulsive turning. Phosphorylation of tau at Ser262 is known to detach tau from MTs to increase their dynamics. Using transfection with tau constructs mutated at Ser262, we found that this site is required for the growth and guidance effects of Wnt5a by mediating reorganization of dynamic MTs in cortical growth cones. Moreover, CaMKII inhibition also prevents MT reorganization required for Wnt5a induced axon outgrowth, thus linking Wnt/calcium signaling to tau mediated MT reorganization during growth cone behaviors. © 2013 The Authors. Developmental Neurobiology Published by Wiley Periodicals, Inc.Develop Neurobiol 74: 797–817, 2014 PMID:23818454

Like-charge attraction and opposite-charge decomplexation between polymers and DNA molecules

NASA Astrophysics Data System (ADS)

Buyukdagli, Sahin

2017-02-01

We scrutinize the effect of polyvalent ions on polymer-DNA interactions. We extend a recently developed test-charge theory [S. Buyukdagli et al., Phys. Rev. E 94, 042502 (2016), 10.1103/PhysRevE.94.042502] to the case of a stiff polymer interacting with a DNA molecule in an electrolyte mixture. The theory accounts for one-loop level electrostatic correlation effects such as the ionic cloud deformation around the strongly charged DNA molecule as well as image-charge forces induced by the low DNA permittivity. Our model can reproduce and explain various characteristics of the experimental phase diagrams for polymer solutions. First, the addition of polyvalent cations to the electrolyte solution results in the attraction of the negatively charged polymer by the DNA molecule. The glue of the like-charge attraction is the enhanced shielding of the polymer charges by the dense counterion layer at the DNA surface. Second, through the shielding of the DNA-induced electrostatic potential, mono- and polyvalent cations of large concentration both suppress the like-charge attraction. Within the same formalism, we also predict a new opposite-charge repulsion effect between the DNA molecule and a positively charged polymer. In the presence of polyvalent anions such as sulfate or phosphate, their repulsion by the DNA charges leads to the charge screening deficiency of the region around the DNA molecule. This translates into a repulsive force that results in the decomplexation of the polymer from DNA. This opposite-charge repulsion phenomenon can be verified by current experiments and the underlying mechanism can be beneficial to gene therapeutic applications where the control over polymer-DNA interactions is the key factor.

Uhlenbeck-Ford model: Phase diagram and corresponding-states analysis

NASA Astrophysics Data System (ADS)

Paula Leite, Rodolfo; Santos-Flórez, Pedro Antonio; de Koning, Maurice

2017-09-01

Using molecular dynamics simulations and nonequilibrium thermodynamic-integration techniques we compute the Helmholtz free energies of the body-centered-cubic (bcc), face-centered-cubic (fcc), hexagonal close-packed, and fluid phases of the Uhlenbeck-Ford model (UFM) and use the results to construct its phase diagram. The pair interaction associated with the UFM is characterized by an ultrasoft, purely repulsive pair potential that diverges logarithmically at the origin. We find that the bcc and fcc are the only thermodynamically stable crystalline phases in the phase diagram. Furthermore, we report the existence of two reentrant transition sequences as a function of the number density, one featuring a fluid-bcc-fluid succession and another displaying a bcc-fcc-bcc sequence near the triple point. We find strong resemblances to the phase behavior of other soft, purely repulsive systems such as the Gaussian-core model (GCM), inverse-power-law, and Yukawa potentials. In particular, we find that the fcc-bcc-fluid triple point and the phase boundaries in its vicinity are in good agreement with the prediction supplied by a recently proposed corresponding-states principle [J. Chem. Phys. 134, 241101 (2011), 10.1063/1.3605659; Europhys. Lett. 100, 66004 (2012), 10.1209/0295-5075/100/66004]. The particularly strong resemblance between the behavior of the UFM and GCM models are also discussed.

Effects of interactions on the generalized Hong–Ou–Mandel effect

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

Gertjerenken, B.; Kevrekidis, P. G.

2015-04-11

We numerically investigate the influence of interactions on the generalized Hong–Ou–Mandel (HOM) effect for bosonic particles in a (quasi-)one-dimensional set-up with weak harmonic confinement and show results for the cases of N = 2, N = 3 and N = 4 bosons interacting with a beam splitter, whose role is played by a δ-barrier. In particular, we focus on the effect of attractive interactions and compare the results with the repulsive case, as well as with the analytically available results for the non-interacting case (that we use as a benchmark). In addition, we observe a fermionization effect both for growingmore » repulsive and attractive interactions, i.e., the dip in the HOM coincidence count is progressively smeared out, for increasing interaction strengths. The role of input asymmetries is also explored.« less

Enhanced stiffness of silk-like fibers by loop formation in the corona leads to stronger gels.

PubMed

Rombouts, Wolf H; Domeradzka, Natalia E; Werten, Marc W T; Leermakers, Frans A M; de Vries, Renko J; de Wolf, Frits A; van der Gucht, Jasper

2016-11-01

We study the self-assembly of protein polymers consisting of a silk-like block flanked by two hydrophilic blocks, with a cysteine residue attached to the C-terminal end. The silk blocks self-assemble to form fibers while the hydrophilic blocks form a stabilizing corona. Entanglement of the fibers leads to the formation of hydrogels. Under oxidizing conditions the cysteine residues form disulfide bridges, effectively connecting two corona chains at their ends to form a loop. We find that this leads to a significant increase in the elastic modulus of the gels. Using atomic force microscopy, we show that this stiffening is due to an increase of the persistence length of the fibers. Self-consistent-field calculations indicate a slight decrease of the lateral pressure in the corona upon loop formation. We argue that this small decrease in the repulsive interactions affects the stacking of the silk-like blocks in the core, resulting in a more rigid fiber. © 2016 Wiley Periodicals, Inc.

Induced Hyperon-Nucleon-Nucleon Interactions and the Hyperon Puzzle.

PubMed

Wirth, Roland; Roth, Robert

2016-10-28

We present the first ab initio calculations for p-shell hypernuclei including hyperon-nucleon-nucleon (YNN) contributions induced by a similarity renormalization group transformation of the initial hyperon-nucleon interaction. The transformation including the YNN terms conserves the spectrum of the Hamiltonian while drastically improving model-space convergence of the importance-truncated no-core model, allowing a precise extraction of binding and excitation energies. Results using a hyperon-nucleon interaction at leading order in chiral effective field theory for lower- to mid-p-shell hypernuclei show a good reproduction of experimental excitation energies while hyperon separation energies are typically overestimated. The induced YNN contributions are strongly repulsive and we show that they are related to a decoupling of the Σ hyperons from the hypernuclear system, i.e., a suppression of the Λ-Σ conversion terms in the Hamiltonian. This is linked to the so-called hyperon puzzle in neutron-star physics and provides a basic mechanism for the explanation of strong ΛNN three-baryon forces.

A Drosophila Gustatory Receptor Required for Strychnine Sensation

PubMed Central

Lee, Youngseok; Moon, Seok Jun; Wang, Yijin

2015-01-01

Strychnine is a potent, naturally occurring neurotoxin that effectively protects plants from animal pests by deterring feeding behavior. In insects, such as the fruit fly, Drosophila melanogaster, bitter-tasting aversive compounds are detected primarily through a family of gustatory receptors (GRs), which are expressed in gustatory receptor neurons. We previously described multiple GRs that eliminate the behavioral avoidance to all bitter compounds tested, with the exception of strychnine. Here, we report the identity of a strychnine receptor, referred to as GR47a. We generated a mutation in Gr47a and found that it eliminated strychnine repulsion and strychnine-induced action potentials. GR47a was narrowly tuned, as the responses to other avoidance compounds were unaffected in the mutant animals. This analysis supports an emerging model that Drosophila GRs fall broadly into two specificity classes—one class is comprised of core receptors that are broadly required, whereas the other class, which includes GR47a, consists of narrowly tuned receptors that define chemical specificity. PMID:26187906

Molecular dynamics simulation of Coulomb explosion, melting and shock wave creation in silicon after an ionization pulse

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

Li, Zhongyu; Shao, Lin, E-mail: lshao@tamu.edu; Chen, Di

Strong electronic stopping power of swift ions in a semiconducting or insulating substrate can lead to localized electron stripping. The subsequent repulsive interactions among charged target atoms can cause Coulomb explosion. Using molecular dynamics simulation, we simulate Coulomb explosion in silicon by introducing an ionization pulse lasting for different periods, and at different substrate temperatures. We find that the longer the pulse period, the larger the melting radius. The observation can be explained by a critical energy density model assuming that melting required thermal energy density is a constant value and the total thermal energy gained from Coulomb explosion ismore » linearly proportional to the ionization period. Our studies also show that melting radius is larger at higher substrate temperatures. The temperature effect is explained due to a longer structural relaxation above the melting temperature at original ionization boundary due to lower heat dissipation rates. Furthermore, simulations show the formation of shock waves, created due to the compression from the melting core.« less

Is repulsion good for the health of chimeras?

NASA Astrophysics Data System (ADS)

Jalan, Sarika; Ghosh, Saptarshi; Patra, Bibhabasu

2017-10-01

Yes! Very much so. A chimera state refers to the coexistence of a coherent-incoherent dynamical evolution of identically coupled oscillators. We investigate the impact of multiplexing of a layer having repulsively coupled oscillators on the occurrence of chimeras in the layer having attractively coupled identical oscillators. We report that there exists an enhancement in the appearance of the chimera state in one layer of the multiplex network in the presence of repulsive coupling in the other layer. Furthermore, we show that a small amount of inhibition or repulsive coupling in one layer is sufficient to yield the chimera state in another layer by destroying its synchronized behavior. These results can be used to obtain insight into dynamical behaviors of those systems where both attractive and repulsive couplings exist among their constituents.

Compensation effects in molecular interactions and the quantum chemical le Chatelier principle.

PubMed

Mezey, Paul G

2015-05-28

Components of molecular interactions and various changes in the components of total energy changes during molecular processes typically exhibit some degrees of compensation. This may be as prominent as the over 90% compensation of the electronic energy and nuclear repulsion energy components of the total energy in some conformational changes. Some of these compensations are enhanced by solvent effects. For various arrangements of ions in a solvent, however, not only compensation but also a formal, mutual enhancement between the electronic energy and nuclear repulsion energy components of the total energy may also occur, when the tools of nuclear charge variation are applied to establish quantum chemically rigorous energy inequalities.

Effect of pairwise additivity on finite-temperature behavior of classical ideal gas

NASA Astrophysics Data System (ADS)

Shekaari, Ashkan; Jafari, Mahmoud

2018-05-01

Finite-temperature molecular dynamics simulations have been applied to inquire into the effect of pairwise additivity on the behavior of classical ideal gas within the temperature range of T = 250-4000 K via applying a variety of pair potentials and then examining the temperature dependence of a number of thermodynamical properties. Examining the compressibility factor reveals the most deviation from ideal-gas behavior for the Lennard-Jones system mainly due to the presence of both the attractive and repulsive terms. The systems with either attractive or repulsive intermolecular potentials are found to present no resemblance to real gases, but the most similarity to the ideal one as temperature rises.

Binding of Alkali Metal Ions with 1,3,5-Tri(phenyl)benzene and 1,3,5-Tri(naphthyl)benzene: The Effect of Phenyl and Naphthyl Ring Substitution on Cation-π Interactions Revealed by DFT Study.

PubMed

Mirchi, Ali; Sizochenko, Natalia; Dinadayalane, Tandabany; Leszczynski, Jerzy

2017-11-22

The effect of substitution of phenyl and naphthyl rings to benzene was examined to elucidate the cation-π interactions involving alkali metal ions with 1,3,5-tri(phenyl)benzene (TPB) and 1,3,5-tri(naphthyl)benzene (TNB). Benzene, TPB, and four TNB isomers (with ααα, ααβ, αββ, and βββ types of fusion) and their complexes with Li + , Na + , K + , Rb + , and Cs + were optimized using DFT approach with B3LYP and M06-2X functionals in conjunction with the def2-QZVP basis set. Higher relative stability of β,β,β-TNB over α,α,α-TNB can be attributed to peri repulsion, which is defined as the nonbonding repulsive interaction between substituents in the 1- and the 8-positions on the naphthalene core. Binding energies, distances between ring centroid and the metal ions, and the distance to metal ions from the center of other six-membered rings were compared for all complexes. Our computational study reveals that the binding affinity of alkali metal cations increases significantly with the 1,3,5-trisubstitution of phenyl and naphthyl rings to benzene. The detailed computational analyses of geometries, partial charges, binding energies, and ligand organization energies reveal the possibility of favorable C-H···M + interactions when a α-naphthyl group exists in complexes of TNB structures. Like benzene-alkali metal ion complexes, the binding affinity of metal ions follows the order: Li + > Na + > K + > Rb + > Cs + for any considered 1,3,5-trisubstituted benzene systems. In case of TNB, we found that the strength of interactions increases as the fusion point changes from α to β position of naphthalene.

Hyperfine structure of the hydroxyl free radical (OH) in electric and magnetic fields

NASA Astrophysics Data System (ADS)

Maeda, Kenji; Wall, Michael L.; Carr, Lincoln D.

2015-05-01

We investigate single-particle energy spectra of the hydroxyl free radical (OH) in the lowest electronic and rovibrational level under combined static electric and magnetic fields, as an example of heteronuclear polar diatomic molecules. In addition to the fine-structure interactions, the hyperfine interactions and centrifugal distortion effects are taken into account to yield the zero-field spectrum of the lowest 2Π3 / 2 manifold to an accuracy of less than 2kHz. We also examine level crossings and repulsions in the hyperfine structure induced by applied electric and magnetic fields. Compared to previous work, we found more than 10 percent reduction of the magnetic fields at level repulsions in the Zeeman spectrum subjected to a perpendicular electric field. In addition, we find new level repulsions, which we call Stark-induced hyperfine level repulsions, that require both an electric field and hyperfine structure. It is important to take into account hyperfine structure when we investigate physics of OH molecules at micro-Kelvin temperatures and below. This research was supported in part by AFOSR Grant No.FA9550-11-1-0224 and by the NSF under Grants PHY-1207881 and NSF PHY-1125915. We appreciate the Aspen Center for Physics, supported in part by the NSF Grant No.1066293, for hospitality.

Development of Repulsive Barrier Discharge from Twin Needles

NASA Astrophysics Data System (ADS)

Ueno, Hideki; Hata, Koji; Nakayama, Hiroshi

2007-03-01

Barrier discharge characteristics have been investigated for a twin needles-to-plane electrode configuration in dry air. The characteristics of barrier discharge under ac voltage application have been investigated for various distances between two needle tips (d=1.0--4.0 mm). We have found that corona discharge behavior strongly depends on needle-tip distance. In the case of a twin-needles configuration with a long needle-tip distance (d=4.0 mm), discharges from the two needle tips develop into a dielectric barrier with almost a straight path. On the contrary, the development of repulsive discharges from two needle tips in the gap between needles and a barrier was obtained for the shortest needle-tip distance investigated here (d=1.0 mm) and it was enhanced by increasing the peak voltage. From detailed time-resolved observations, development of repulsive discharge was observed only during positive polarity upon ac voltage application. Moreover, the degree of repulsion increased with increasing applied voltage of positive polarity. The observed unique discharge behavior can be interpreted as the effect of field relaxation induced not only by charge accumulation on the barrier surface, which is markedly enhanced at a short needle-tip distance, but also by space charge by coronas between two needles.

Broadband photon-photon interactions mediated by cold atoms in a photonic crystal fiber

PubMed Central

Litinskaya, Marina; Tignone, Edoardo; Pupillo, Guido

2016-01-01

We demonstrate theoretically that photon-photon attraction can be engineered in the continuum of scattering states for pairs of photons propagating in a hollow-core photonic crystal fiber filled with cold atoms. The atoms are regularly spaced in an optical lattice configuration and the photons are resonantly tuned to an internal atomic transition. We show that the hard-core repulsion resulting from saturation of the atomic transitions induces bunching in the photonic component of the collective atom-photon modes (polaritons). Bunching is obtained in a frequency range as large as tens of GHz, and can be controlled by the inter-atomic separation. We provide a fully analytical explanation for this phenomenon by proving that correlations result from a mismatch of the quantization volumes for atomic excitations and photons in the continuum. Even stronger correlations can be observed for in-gap two-polariton bound states. Our theoretical results use parameters relevant for current experiments and suggest a simple and feasible way to induce interactions between photons. PMID:27170160

Sources and components of ball lightning theory

NASA Astrophysics Data System (ADS)

Nikitin, A. I.; Bychkov, V. L.; Nikitina, T. F.; Velichko, A. M.; Abakumov, V. I.

2018-03-01

The article describes the cases when ball lightning (BL) exhibited an extremely high specific energy store (up to 1010 J/m3), a presence of uncompensated electric charge (up to 10‑3 C) and an ability to generate high frequency pulses (up to 10 MW). It is shown that the realization of a combination of these properties of BL is possible if to consider it as a heterogeneous system consisting of a unipolarly charged core and a dielectric shell. In the electric field of the core charge, arises a force owing to the polarization of the shell that opposes the Coulomb repulsion force of the charges. BL models constructed according to the indicated principle are described: the electrodynamic model and the chemical-thermal model, which treats BL as a hollow sphere filled with steam. The requirement to take into account the main three properties of BL makes it possible to reduce the number of models of this natural phenomenon. Detailed cases of observations of high-energy lightning are analyzed.

The Layered Structure of The Universe

NASA Astrophysics Data System (ADS)

Kursunoglu, Behram N.

2003-06-01

It has now become a habit for the cosmologists to introduce attraction or repulsion generating substances to describe the observed cosmological behavior of matter. Examples are dark energy to provide repulsive force to cause increasing acceleration accompanying the expansion of the universe, quintessence providing repulsive force. In this paper we believe that what is needed in the final analysis is attraction and repulsion. We show here that universe can be conceived to consist of attractive and repulsive layers of matter expanding with increasing acceleration. The generalized theory of gravitation as developed originally by Einstein and Schrödinger as a non-symmetric theory was modified by this author using Bianchi-Einstein Identities yielding coupling between the field and electric charge as well as between the field and magnetic charge, and there appears a fundamental length parameter ro where quintessence constitute magnetic repulsive layers while dark energy and all other kinds of names invented by cosmologists refer to attractive electric layers. This layered structure of the universe resembles the layered structure of the elementary particle predicted by this theory decades ago (1, 3, and 6). This implies a layer Doughnut structure of the universe. We have therefore, obtained a unification of the structure of the universe and the structure of elementary particles. Overall the forces consist of long range attractive, long range repulsive, short-range attractive, and short-range repulsive variety. We further discovered the existence of space oscillations whose roles in the expansion of the universe with increasing acceleration and further the impact in the propagation of the gravitational waves can be expected to play a role in their observation.

Origins of microstructural transformations in charged vesicle suspensions: the crowding hypothesis.

PubMed

Seth, Mansi; Ramachandran, Arun; Murch, Bruce P; Leal, L Gary

2014-09-02

It is observed that charged unilamellar vesicles in a suspension can spontaneously deflate and subsequently transition to form bilamellar vesicles, even in the absence of externally applied triggers such as salt or temperature gradients. We provide strong evidence that the driving force for this deflation-induced transition is the repulsive electrostatic pressure between charged vesicles in concentrated suspensions, above a critical effective volume fraction. We use volume fraction measurements and cryogenic transmission electron microscopy imaging to quantitatively follow both the macroscopic and microstructural time-evolution of cationic diC18:1 DEEDMAC vesicle suspensions at different surfactant and salt concentrations. A simple model is developed to estimate the extent of deflation of unilamellar vesicles caused by electrostatic interactions with neighboring vesicles. It is determined that when the effective volume fraction of the suspension exceeds a critical value, charged vesicles in a suspension can experience "crowding" due to overlap of their electrical double layers, which can result in deflation and subsequent microstructural transformations to reduce the effective volume fraction of the suspension. Ordinarily in polydisperse colloidal suspensions, particles interacting via a repulsive potential transform into a glassy state above a critical volume fraction. The behavior of charged vesicle suspensions reported in this paper thus represents a new mechanism for the relaxation of repulsive interactions in crowded situations.

Electronic and Structural Properties of ABO3: Role of the B-O Coulomb Repulsions for Ferroelectricity

PubMed Central

Miura, Kaoru; Azuma, Masaki; Funakubo, Hiroshi

2011-01-01

We have investigated the role of the Ti–O Coulomb repulsions in the appearance of the ferroelectric state in BaTiO3 as well as the role of the Zn–O Coulomb repulsions in BiZn0.5Ti0.5O3, using a first-principles calculation with optimized structures. In tetragonal BaTiO3, it is found that the Coulomb repulsions between Ti 3s and 3p states and O 2s and 2p states have an important role for the appearance of Ti ion displacement. In BiZn0.5Ti0.5O3, on the other hand, the stronger Zn–O Coulomb repulsions, which are due to the 3s, 3p, and 3d (d10) states of the Zn ion, have more important role than the Ti–O Coulomb repulsions for the appearance of the tetragonal structure. Our suggestion is consistent with the other ferroelectric perovskite oxides ABO3 in the appearance of tetragonal structures as well as rhombohedral structures. PMID:28879987

Electronic and Structural Properties of ABO3: Role of the B-O Coulomb Repulsions for Ferroelectricity.

PubMed

Miura, Kaoru; Azuma, Masaki; Funakubo, Hiroshi

2011-01-17

We have investigated the role of the Ti-O Coulomb repulsions in the appearance of the ferroelectric state in BaTiO3 as well as the role of the Zn-O Coulomb repulsions in BiZn0.5Ti0.5O3, using a first-principles calculation with optimized structures. In tetragonal BaTiO3, it is found that the Coulomb repulsions between Ti 3s and 3p states and O 2s and 2p states have an important role for the appearance of Ti ion displacement. In BiZn0.5Ti0.5O3, on the other hand, the stronger Zn-O Coulomb repulsions, which are due to the 3s, 3p, and 3d (d10) states of the Zn ion, have more important role than the Ti-O Coulomb repulsions for the appearance of the tetragonal structure. Our suggestion is consistent with the other ferroelectric perovskite oxides ABO3 in the appearance of tetragonal structures as well as rhombohedral structures.

Cavity-photon contribution to the effective interaction of electrons in parallel quantum dots

NASA Astrophysics Data System (ADS)

Gudmundsson, Vidar; Sitek, Anna; Abdullah, Nzar Rauf; Tang, Chi-Shung; Manolescu, Andrei

2016-05-01

A single cavity photon mode is expected to modify the Coulomb interaction of an electron system in the cavity. Here we investigate this phenomena in a parallel double quantum dot system. We explore properties of the closed system and the system after it has been opened up for electron transport. We show how results for both cases support the idea that the effective electron-electron interaction becomes more repulsive in the presence of a cavity photon field. This can be understood in terms of the cavity photons dressing the polarization terms in the effective mutual electron interaction leading to nontrivial delocalization or polarization of the charge in the double parallel dot potential. In addition, we find that the effective repulsion of the electrons can be reduced by quadrupolar collective oscillations excited by an external classical dipole electric field.

Switching between attractive and repulsive Coulomb-interaction-mediated drag in an ambipolar GaAs/AlGaAs bilayer device

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

Zheng, B.; Croxall, A. F.; Waldie, J., E-mail: jw353@cam.ac.uk

2016-02-08

We present measurements of Coulomb drag in an ambipolar GaAs/AlGaAs double quantum well structure that can be configured as both an electron-hole bilayer and a hole-hole bilayer, with an insulating barrier of only 10 nm between the two quantum wells. Coulomb drag resistivity is a direct measure of the strength of interlayer particle-particle interactions. We explore the strongly interacting regime of low carrier densities (2D interaction parameter r{sub s} up to 14). Our ambipolar device design allows a comparison between the effects of the attractive electron-hole and repulsive hole-hole interactions and also shows the effects of the different effective masses ofmore » electrons and holes in GaAs.« less

An Anzatz about Gravity, Cosmology, and the Pioneer Anomaly

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

Murad, Paul

2010-01-28

The Pulsar 1913+16 binary system may represent a 'young' binary system where previously it is claimed that the dynamics are due to either a third body or a gravitational vortex. Usually a binary system's trajectory could reside in a single ellipse or circular orbit; the double ellipse implies that the 1913+16 system may be starting to degenerate into a single elliptical trajectory. This could be validated only after a considerably long time period. In a majority of binary star systems, the weights of both stars are claimed by analysis to be the same. It may be feasible that the trajectorymore » of the primary spinning star could demonstrate repulsive gravitational effects where the neutron star's high spin rate induces a repulsive gravitational source term that compensates for inertia. If true, then it provides evidence that angular momentum may be translated into linear momentum as a repulsive source that has propulsion implications. This also suggests mass differences may dictate the neutron star's spin rate as an artifact of a natural gravitational process. Moreover, the reduced matter required by the 'dark' mass hypothesis may not exist but these effects could be due to repulsive gravity residing in rotating celestial bodies.The Pioneer anomaly observed on five different deep-space spacecraft, is the appearance of a constant gravitational force directed toward the sun. Pioneer spacecraft data reveals that a vortex-like magnetic field exists emanating from the sun. The spiral arms of the Sun's magnetic vortex field may be causal to this constant acceleration. This may profoundly provide a possible experimental verification on a cosmic scale of Gertsenshtein's principle relating gravity to electromagnetism. Furthermore, the anomalous acceleration may disappear once the spacecraft passes out into a magnetic spiral furrow, which is something that needs to be observed in the future. Other effects offer an explanation from space-time geometry to the Yarkovsky thermal effects are discussed.« less

Casimir repulsion in sphere-plate geometry

NASA Astrophysics Data System (ADS)

Pirozhenko, Irina G.; Bordag, Michael

2013-04-01

The electromagnetic vacuum energy is considered in the presence of a perfectly conducting plane and a ball with dielectric permittivity ɛ and magnetic permeability μ, μ≠1. The attention is focused on the Casimir repulsion in this system caused by the magnetic permeability of the sphere. In the case of a perfectly permeable sphere, μ=∞, the vacuum energy is estimated numerically. The short- and long-distance asymptotes corresponding to the repulsive force and respective low-temperature corrections and high-temperature limits are found for a wide range of μ. The constraints on the Casimir repulsion in this system are discussed.

Critical parameters, thermodynamic functions, and shock Hugoniot of aluminum fluid at high energy density

NASA Astrophysics Data System (ADS)

Zaghloul, Mofreh R.

2018-03-01

We present estimates of the critical properties, thermodynamic functions, and principal shock Hugoniot of hot dense aluminum fluid as predicted from a chemical model for the equation-of-state of hot dense, partially ionized and partially degenerate plasma. The essential features of strongly coupled plasma of metal vapors, such as multiple ionization, Coulomb interactions among charged particles, partial degeneracy, and intensive short range hard core repulsion are taken into consideration. Internal partition functions of neutral, excited, and multiply ionized species are carefully evaluated in a statistical-mechanically consistent way. Results predicted from the present model are presented, analyzed and compared with available experimental measurements and other theoretical predictions in the literature.

A Monte Carlo (N,V,T) study of the stability of charged interfaces: A simulation on a hypersphere

NASA Astrophysics Data System (ADS)

Delville, A.; Pellenq, R. J.-M.; Caillol, J. M.

1997-05-01

We have used an exact expression of the Coulombic interactions derived on a hypersphere of an Euclidian space of dimension four to determine the swelling behavior of two infinite charged plates neutralized by exchangeable counterions. Monte Carlo simulations in the (N,V,T) ensemble allows for a derivation of short-ranged hard core repulsions and long-ranged electrostatic forces, which are the two components of the interionic forces in the context of the primitive model. Comparison with numerical results obtained by a classical Euclidian method illustrates the efficiency of the hyperspherical approach, especially at strong coupling between the charged particles, i.e., for divalent counterions and small plate separation.

Lower Bound on the Mean Square Displacement of Particles in the Hard Disk Model

NASA Astrophysics Data System (ADS)

Richthammer, Thomas

2016-08-01

The hard disk model is a 2D Gibbsian process of particles interacting via pure hard core repulsion. At high particle density the model is believed to show orientational order, however, it is known not to exhibit positional order. Here we investigate to what extent particle positions may fluctuate. We consider a finite volume version of the model in a box of dimensions 2 n × 2 n with arbitrary boundary configuration, and we show that the mean square displacement of particles near the center of the box is bounded from below by c log n. The result generalizes to a large class of models with fairly arbitrary interaction.

An efficient implementation of semi-numerical computation of the Hartree-Fock exchange on the Intel Phi processor

NASA Astrophysics Data System (ADS)

Liu, Fenglai; Kong, Jing

2018-07-01

Unique technical challenges and their solutions for implementing semi-numerical Hartree-Fock exchange on the Phil Processor are discussed, especially concerning the single- instruction-multiple-data type of processing and small cache size. Benchmark calculations on a series of buckyball molecules with various Gaussian basis sets on a Phi processor and a six-core CPU show that the Phi processor provides as much as 12 times of speedup with large basis sets compared with the conventional four-center electron repulsion integration approach performed on the CPU. The accuracy of the semi-numerical scheme is also evaluated and found to be comparable to that of the resolution-of-identity approach.

The Discovery of Gravitational Repulsion by Johannes Droste

NASA Astrophysics Data System (ADS)

McGruder, Charles Hosewell; VanDerMeer, B. Wieb

2018-01-01

In 1687 Newton published his universal law of gravitation, which states that the gravitational force is always attractive. This law is based on our terrestrial experience with slowly moving bodies (v << c). In 1915 Einstein completed his theory of general relativity (also referred to as Einstein’s Theory of Gravitation), which is valid not just for slowly moving bodies but also for those with relativistic velocities. In 1916 Johannes Droste submitted a PhD thesis on general relativity to his advisor, H.A. Lorentz. In it he calculated the motion of a particle in what he called a “single center” and today we call the Schwarzschild field and found that highly relativistic particles experience gravitational repulsion. Thus, his thesis written in Dutch and never before translated contains the discovery of gravitational repulsion. Because of its historical importance we translate the entire section of his thesis containing the discovery of gravitational repulsion. We also translate his thesis in the hope of clearing up a major historical misconception. Namely, that David Hilbert in 1917 discovered gravitational repulsion. In fact, Hilbert rediscovered it, apparently completely independent of Droste’s work. Finally we note that one of the biggest mysteries of astrophysics is the question of how highly energetic particles in relativistic jets and cosmic rays are accelerated. It has been suggested that gravitational repulsion is the mechanism responsible for these phenomena. An historical understanding of gravitational repulsion is therefore pertinent.

Color Improves Speed of Processing But Not Perception in a Motion Illusion

PubMed Central

Perry, Carolyn J.; Fallah, Mazyar

2012-01-01

When two superimposed surfaces of dots move in different directions, the perceived directions are shifted away from each other. This perceptual illusion has been termed direction repulsion and is thought to be due to mutual inhibition between the representations of the two directions. It has further been shown that a speed difference between the two surfaces attenuates direction repulsion. As speed and direction are both necessary components of representing motion, the reduction in direction repulsion can be attributed to the additional motion information strengthening the representations of the two directions and thus reducing the mutual inhibition. We tested whether bottom-up attention and top-down task demands, in the form of color differences between the two surfaces, would also enhance motion processing, reducing direction repulsion. We found that the addition of color differences did not improve direction discrimination and reduce direction repulsion. However, we did find that adding a color difference improved performance on the task. We hypothesized that the performance differences were due to the limited presentation time of the stimuli. We tested this in a follow-up experiment where we varied the time of presentation to determine the duration needed to successfully perform the task with and without the color difference. As we expected, color segmentation reduced the amount of time needed to process and encode both directions of motion. Thus we find a dissociation between the effects of attention on the speed of processing and conscious perception of direction. We propose four potential mechanisms wherein color speeds figure-ground segmentation of an object, attentional switching between objects, direction discrimination and/or the accumulation of motion information for decision-making, without affecting conscious perception of the direction. Potential neural bases are also explored. PMID:22479255

The effects of attractive vs. repulsive instructional cuing on balance performance.

PubMed

Kinnaird, Catherine; Lee, Jaehong; Carender, Wendy J; Kabeto, Mohammed; Martin, Bernard; Sienko, Kathleen H

2016-03-16

Torso-based vibrotactile feedback has been shown to improve postural performance during quiet and perturbed stance in healthy young and older adults and individuals with balance impairments. These systems typically include tactors distributed around the torso that are activated when body motion exceeds a predefined threshold. Users are instructed to "move away from the vibration". However, recent studies have shown that in the absence of instructions, vibrotactile stimulation induces small (~1°) non-volitional responses in the direction of its application location. It was hypothesized that an attractive cuing strategy (i.e., "move toward the vibration") could improve postural performance by leveraging this natural tendency. Eight healthy older adults participated in two non-consecutive days of computerized dynamic posturography testing while wearing a vibrotactile feedback system comprised of an inertial measurement unit and four tactors that were activated in pairs when body motion exceeded 1° anteriorly or posteriorly. A crossover design was used. On each day participants performed 24 repetitions of Sensory Organization Test condition 5 (SOT5), three repetitions each of SOT 1-6, three repetitions of the Motor Control Test, and five repetitions of the Adaptation Test. Performance metrics included A/P RMS, Time-in-zone and 95 % CI Ellipse. Performance improved with both cuing strategies but participants performed better when using repulsive cues. However, the rate of improvement was greater for attractive versus repulsive cuing. The results suggest that when the cutaneous signal is interpreted as an alarm, cognition overrides sensory information. Furthermore, although repulsive cues resulted in better performance, attractive cues may be as good, if not better, than repulsive cues following extended training.

Color improves speed of processing but not perception in a motion illusion.

PubMed

Perry, Carolyn J; Fallah, Mazyar

2012-01-01

When two superimposed surfaces of dots move in different directions, the perceived directions are shifted away from each other. This perceptual illusion has been termed direction repulsion and is thought to be due to mutual inhibition between the representations of the two directions. It has further been shown that a speed difference between the two surfaces attenuates direction repulsion. As speed and direction are both necessary components of representing motion, the reduction in direction repulsion can be attributed to the additional motion information strengthening the representations of the two directions and thus reducing the mutual inhibition. We tested whether bottom-up attention and top-down task demands, in the form of color differences between the two surfaces, would also enhance motion processing, reducing direction repulsion. We found that the addition of color differences did not improve direction discrimination and reduce direction repulsion. However, we did find that adding a color difference improved performance on the task. We hypothesized that the performance differences were due to the limited presentation time of the stimuli. We tested this in a follow-up experiment where we varied the time of presentation to determine the duration needed to successfully perform the task with and without the color difference. As we expected, color segmentation reduced the amount of time needed to process and encode both directions of motion. Thus we find a dissociation between the effects of attention on the speed of processing and conscious perception of direction. We propose four potential mechanisms wherein color speeds figure-ground segmentation of an object, attentional switching between objects, direction discrimination and/or the accumulation of motion information for decision-making, without affecting conscious perception of the direction. Potential neural bases are also explored.

Inner-shell photoionization and core-hole decay of Xe and XeF2.

PubMed

Southworth, Stephen H; Wehlitz, Ralf; Picón, Antonio; Lehmann, C Stefan; Cheng, Lan; Stanton, John F

2015-06-14

Photoionization cross sections and partial ion yields of Xe and XeF2 from Xe 3d(5/2), Xe 3d(3/2), and F 1s subshells in the 660-740 eV range are compared to explore effects of the F ligands. The Xe 3d-ϵf continuum shape resonances dominate the photoionization cross sections of both the atom and molecule, but prominent resonances appear in the XeF2 cross section due to nominal excitation of Xe 3d and F 1s electrons to the lowest unoccupied molecular orbital (LUMO), a delocalized anti-bonding MO. Comparisons of the ion products from the atom and molecule following Xe 3d photoionization show that the charge-state distribution of Xe ions is shifted to lower charge states in the molecule along with production of energetic F(+) and F(2+) ions. This suggests that, in decay of a Xe 3d core hole, charge is redistributed to the F ligands and the system dissociates due to Coulomb repulsion. The ion products from excitation of the F 1s-LUMO resonance are different and show strong increases in the yields of Xe(+) and F(+) ions. The subshell ionization thresholds, the LUMO resonance energies, and their oscillator strengths are calculated by relativistic coupled-cluster methods and agree well with measurements.

Inner-shell photoionization and core-hole decay of Xe and XeF 2

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

Southworth, Stephen H.; Wehlitz, Ralf; Picón, Antonio

2015-06-14

Photoionization cross sections and partial ion yields of Xe and XeF2 from Xe 3d5/2, Xe 3d3/2, and F 1s subshells in the 660–740 eV range are compared to explore effects of the F ligands. The Xe 3d-ϵf continuum shape resonances dominate the photoionization cross sections of both the atom and molecule, but prominent resonances appear in the XeF2 cross section due to nominal excitation of Xe 3d and F 1s electrons to the lowest unoccupied molecular orbital (LUMO), a delocalized anti-bonding MO. Comparisons of the ion products from the atom and molecule following Xe 3d photoionization show that the charge-statemore » distribution of Xe ions is shifted to lower charge states in the molecule along with production of energetic F+ and F2+ ions. This suggests that, in decay of a Xe 3d core hole, charge is redistributed to the F ligands and the system dissociates due to Coulomb repulsion. The ion products from excitation of the F 1s-LUMO resonance are different and show strong increases in the yields of Xe+ and F+ ions. The subshell ionization thresholds, the LUMO resonance energies, and their oscillator strengths are calculated by relativistic coupled-cluster methods and agree well with measurements.« less

Transition state region in the A-Band photodissociation of allyl iodide—A femtosecond extreme ultraviolet transient absorption study

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

Bhattacherjee, Aditi, E-mail: abhattacherjee@berkeley.edu, E-mail: andrewattar@berkeley.edu; Attar, Andrew R., E-mail: abhattacherjee@berkeley.edu, E-mail: andrewattar@berkeley.edu; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720

2016-03-28

Femtosecond extreme ultraviolet (XUV) transient absorption spectroscopy based on a high-harmonic generation source is used to study the 266 nm induced A-band photodissociation dynamics of allyl iodide (CH{sub 2} =CHCH{sub 2}I). The photolysis of the C—I bond at this wavelength produces iodine atoms both in the ground ({sup 2}P{sub 3/2}, I) and spin-orbit excited ({sup 2}P{sub 1/2}, I*) states, with the latter as the predominant channel. Using XUV absorption at the iodine N{sub 4/5} edge (45–60 eV), the experiments constitute a direct probe of not only the long-lived atomic iodine reaction products but also the fleeting transition state region ofmore » the repulsive n{sub I}σ{sup ∗}{sub C—I} excited states. Specifically, three distinct features are identified in the XUV transient absorption spectrum at 45.3 eV, 47.4 eV, and 48.4 eV (denoted transients A, B, and C, respectively), which arise from the repulsive valence-excited nσ{sup ∗} states and project onto the high-lying core-excited states of the dissociating molecule via excitation of 4d(I) core electrons. Transients A and B originate from 4d(I) → n(I) core-to-valence transitions, whereas transient C is best assigned to a 4d(I) →σ{sup ∗}(C—I) transition. The measured differential absorbance of these new features along with the I/I* branching ratios known from the literature is used to suggest a more definitive assignment, albeit provisional, of the transients to specific dissociative states within the A-band manifold. The transients are found to peak around 55 fs–65 fs and decay completely by 145 fs–185 fs, demonstrating the ability of XUV spectroscopy to map the evolution of reactants into products in real time. The similarity in the energies of transients A and B with analogous features observed in methyl iodide [Attar et al. J. Phys. Chem. Lett. 6, 5072, (2015)] together with the new observation of transient C in the present work provides a more complete picture of the valence electronic structure in the transition state region. The results provide a benchmark for theoretical calculations on the nature of core-excited states in halogenated hydrocarbons, especially in the transition state region along the C—I reaction coordinate.« less

Pairing from strong repulsion in triangular lattice Hubbard model

NASA Astrophysics Data System (ADS)

Zhang, Shang-Shun; Zhu, Wei; Batista, Cristian D.

2018-04-01

We propose a pairing mechanism between holes in the dilute limit of doped frustrated Mott insulators. Hole pairing arises from a hole-hole-magnon three-body bound state. This pairing mechanism has its roots on single-hole kinetic energy frustration, which favors antiferromagnetic (AFM) correlations around the hole. We demonstrate that the AFM polaron (hole-magnon bound state) produced by a single hole propagating on a field-induced polarized background is strong enough to bind a second hole. The effective interaction between these three-body bound states is repulsive, implying that this pairing mechanism is relevant for superconductivity.

Electromagnetic Meissner effect launcher

NASA Technical Reports Server (NTRS)

Robertson, Glen A. (Inventor)

1991-01-01

An electromagnetic projectile launcher provides acceleration of a superconducting projectile through the diamagnetic repulsion of the superconducting projectile. A superconducting layer is provided aft of the projectile, either directly on the projectile or on a platform upon which the projectile is carried, and a traveling magnetic field is caused to propagate along a magnetic field drive coil in which the projectile is disposed. The resulting diamagnetic repulsion between the superconducting projectile and the traveling magnetic field causes the projectile to be propelled along the coil. In one embodiment, a segmented drive coil is used to generate the traveling magnetic field.

Segregated nodal domains of two-dimensional multispecies Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Chang, Shu-Ming; Lin, Chang-Shou; Lin, Tai-Chia; Lin, Wen-Wei

2004-09-01

In this paper, we study the distribution of m segregated nodal domains of the m-mixture of Bose-Einstein condensates under positive and large repulsive scattering lengths. It is shown that components of positive bound states may repel each other and form segregated nodal domains as the repulsive scattering lengths go to infinity. Efficient numerical schemes are created to confirm our theoretical results and discover a new phenomenon called verticillate multiplying, i.e., the generation of multiple verticillate structures. In addition, our proposed Gauss-Seidel-type iteration method is very effective in that it converges linearly in 10-20 steps.

Spontaneous repulsion in the A +B →0 reaction on coupled networks

NASA Astrophysics Data System (ADS)

Lazaridis, Filippos; Gross, Bnaya; Maragakis, Michael; Argyrakis, Panos; Bonamassa, Ivan; Havlin, Shlomo; Cohen, Reuven

2018-04-01

We study the transient dynamics of an A +B →0 process on a pair of randomly coupled networks, where reactants are initially separated. We find that, for sufficiently small fractions q of cross couplings, the concentration of A (or B ) particles decays linearly in a first stage and crosses over to a second linear decrease at a mixing time tx. By numerical and analytical arguments, we show that for symmetric and homogeneous structures tx∝(/q)log(/q) where is the mean degree of both networks. Being this behavior is in marked contrast with a purely diffusive process, where the mixing time would go simply like /q , we identify the logarithmic slowing down in tx to be the result of a spontaneous mechanism of repulsion between the reactants A and B due to the interactions taking place at the networks' interface. We show numerically how this spontaneous repulsion effect depends on the topology of the underlying networks.

Gravitational waves during inflation from a 5D large-scale repulsive gravity model

NASA Astrophysics Data System (ADS)

Reyes, Luz M.; Moreno, Claudia; Madriz Aguilar, José Edgar; Bellini, Mauricio

2012-10-01

We investigate, in the transverse traceless (TT) gauge, the generation of the relic background of gravitational waves, generated during the early inflationary stage, on the framework of a large-scale repulsive gravity model. We calculate the spectrum of the tensor metric fluctuations of an effective 4D Schwarzschild-de Sitter metric on cosmological scales. This metric is obtained after implementing a planar coordinate transformation on a 5D Ricci-flat metric solution, in the context of a non-compact Kaluza-Klein theory of gravity. We found that the spectrum is nearly scale invariant under certain conditions. One interesting aspect of this model is that it is possible to derive the dynamical field equations for the tensor metric fluctuations, valid not just at cosmological scales, but also at astrophysical scales, from the same theoretical model. The astrophysical and cosmological scales are determined by the gravity-antigravity radius, which is a natural length scale of the model, that indicates when gravity becomes repulsive in nature.

Attractive versus repulsive interactions in the Bose-Einstein condensation dynamics of relativistic field theories

NASA Astrophysics Data System (ADS)

Berges, J.; Boguslavski, K.; Chatrchyan, A.; Jaeckel, J.

2017-10-01

We study the impact of attractive self-interactions on the nonequilibrium dynamics of relativistic quantum fields with large occupancies at low momenta. Our primary focus is on Bose-Einstein condensation and nonthermal fixed points in such systems. For a model system, we consider O (N ) -symmetric scalar field theories. We use classical-statistical real-time simulations as well as a systematic 1 /N expansion of the quantum (two-particle-irreducible) effective action to next-to-leading order. When the mean self-interactions are repulsive, condensation occurs as a consequence of a universal inverse particle cascade to the zero-momentum mode with self-similar scaling behavior. For attractive mean self-interactions, the inverse cascade is absent, and the particle annihilation rate is enhanced compared to the repulsive case, which counteracts the formation of coherent field configurations. For N ≥2 , the presence of a nonvanishing conserved charge can suppress number-changing processes and lead to the formation of stable localized charge clumps, i.e., Q balls.

Equilibrium configurations of perfect fluid orbiting Schwarzschild-de Sitter black holes

NASA Astrophysics Data System (ADS)

Stuchlík, Z.; Slaný, P.; Hledík, S.

2000-11-01

The hydrodynamical structure of perfect fluid orbiting Schwarzschild-de Sitter black holes is investigated for configurations with uniform distribution of angular momentum density. It is shown that in the black-hole backgrounds admitting the existence of stable circular geodesics, closed equipotential surfaces with a cusp, allowing the existence of toroidal accretion disks, can exist. Two surfaces with a cusp exist for the angular momentum density smaller than the one corresponding to marginally bound circular geodesics; the equipotential surface corresponding to the marginally bound circular orbit has just two cusps. The outer cusp is located nearby the static radius where the gravitational attraction is compensated by the cosmological repulsion. Therefore, due to the presence of a repulsive cosmological constant, the outflow from thick accretion disks can be driven by the same mechanism as the accretion onto the black hole. Moreover, properties of open equipotential surfaces in vicinity of the axis of rotation suggest a strong collimation effects of the repulsive cosmological constant acting on jets produced by the accretion disks.

Repulsive vacuum-induced forces on a magnetic particle

NASA Astrophysics Data System (ADS)

Sinha, Kanupriya

2018-03-01

We study the possibility of obtaining a repulsive vacuum-induced force for a magnetic point particle near a surface. Considering the toy model of a particle with an electric-dipole transition and a large magnetic spin, we analyze the interplay between the repulsive magnetic-dipole and the attractive electric-dipole contributions to the total Casimir-Polder force. Particularly noting that the magnetic-dipole interaction is longer ranged than the electric dipole due to the difference in their respective characteristic transition frequencies, we find a regime where the repulsive magnetic contribution to the total force can potentially exceed the attractive electric part in magnitude for a sufficiently large spin. We analyze ways to further enhance the magnitude of the repulsive magnetic Casimir-Polder force for an excited particle, such as by preparing it in a "super-radiant" magnetic sublevel and designing surface resonances close to the magnetic transition frequency.

Repulsion of polarized particles from two-dimensional materials

NASA Astrophysics Data System (ADS)

Rodríguez-Fortuño, Francisco J.; Picardi, Michela F.; Zayats, Anatoly V.

2018-05-01

Repulsion of nanoparticles, molecules, and atoms from surfaces can have important applications in nanomechanical devices, microfluidics, optical manipulation, and atom optics. Here, through the solution of a classical scattering problem, we show that a dipole source oscillating at a frequency ω can experience a robust and strong repulsive force when its near-field interacts with a two-dimensional material. As an example, the case of graphene is considered, showing that a broad bandwidth of repulsion can be obtained at frequencies for which propagation of plasmon modes is allowed 0 <ℏ ω <(5 /3 ) μc , where μc is the chemical potential tunable electrically or by chemical doping.

Mean transverse momenta correlations in hadron-hadron collisions in MC toy model with repulsing strings

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

Altsybeev, Igor

2016-01-22

In the present work, Monte-Carlo toy model with repulsing quark-gluon strings in hadron-hadron collisions is described. String repulsion creates transverse boosts for the string decay products, giving modifications of observables. As an example, long-range correlations between mean transverse momenta of particles in two observation windows are studied in MC toy simulation of the heavy-ion collisions.

Effects of Temperature on Aggregation Kinetics of Graphene Oxide in Aqueous Solutions

NASA Astrophysics Data System (ADS)

Wang, M.; Gao, B.; Tang, D.; Sun, H.; Yin, X.; Yu, C.

2017-12-01

Temperature may play an important role in controlling graphene oxide (GO) stability in aqueous solutions, but it has been overlooked in the literature. In this work, laboratory experiments were conducted to determine the effects of temperature (6, 25, and 40 °C) on GO aggregation kinetics under different combinations of ionic strength, cation type, humic acid (HA) concentration by monitoring GO hydrodynamic radii and attachment efficiencies. The results showed that, without HA, temperature increase promoted GO aggregation in both monovalent (Na+ and K+) and divalent (Ca2+) solutions. This phenomenon might be caused by multiple processes including enhanced collision frequency, enhanced cation dehydration, and reduced electrostatic repulsion. The presence of HA introduced steric repulsion forces that enhanced GO stability and temperature showed different effects GO aggregation kinetics in monovalent and divalent electrolytes. In monovalent electrolytes, cold temperature diminished the steric repulsion of HA-coated GO. As a result, the fastest increasing rate of GO hydrodynamic radius and the smallest critical coagulation concentration value appeared at the lowest temperature (6 °C). Conversely, in divalent electrolyte solutions with HA, high temperate favored GO aggregation, probably because the interactions between Ca2+ and HA increased with temperature resulting in lower HA coating on GO. Findings of this work emphasized the importance of temperature as well as solution chemistry on the stability and fate of GO nanoparticles in aquatic environment.

Two-dimensional assemblies of soft repulsive colloids confined at fluid interfaces

NASA Astrophysics Data System (ADS)

Isa, L.; Buttinoni, I.; Fernandez-Rodriguez, M. A.; Vasudevan, S. A.

2017-07-01

Colloidal systems are an excellent example of a materials class for which interrogating fundamental questions leads to answers of direct applied relevance. In our group, we in particular focus on two-dimensional assemblies of micro- and nano-particles confined at the interface between two fluids, e.g., oil-water. Here, we review our work on systems interacting through soft repulsive forces of different origin, i.e., electrostatic and steric. By starting from the paradigmatic case of charged colloids at an interface, we show how they are both offering great opportunities as model systems to investigate the structural and mechanical response of materials and as versatile patterning tools for surface nanostructuring. We then move to the case of deformable particles interacting via steric contacts. We first examine microgel particles, which we also demonstrate as very promising models for structural investigations and robust elements for tunable nanolithography. We conclude by briefly discussing the case of particles comprising a hard inorganic core and a deformable polymer shell, which maintain some of the advantageous features of microgel particles, but also enable the realization of two-dimensional functional materials. This article offers our perspective on a very active field of research, where many interesting developments are expected in the near future. Contribution to the Focus Issue Self-assemblies of Inorganic and Organic Nanomaterials edited by Marie-Paule Pileni.

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

Umino, Satoru; Takahashi, Hideaki, E-mail: hideaki@m.tohoku.ac.jp; Morita, Akihiro

In a recent work, we developed a method [H. Takahashi et al., J. Chem. Phys. 143, 084104 (2015)] referred to as exchange-core function (ECF) approach, to compute exchange repulsion E{sub ex} between solute and solvent in the framework of the quantum mechanical (QM)/molecular mechanical (MM) method. The ECF, represented with a Slater function, plays an essential role in determining E{sub ex} on the basis of the overlap model. In the work of Takahashi et al. [J. Chem. Phys. 143, 084104 (2015)], it was demonstrated that our approach is successful in computing the hydrogen bond energies of minimal QM/MM systems includingmore » a cationic QM solute. We provide in this paper the extension of the ECF approach to the free energy calculation in condensed phase QM/MM systems by combining the ECF and the QM/MM-ER approach [H. Takahashi et al., J. Chem. Phys. 121, 3989 (2004)]. By virtue of the theory of solutions in energy representation, the free energy contribution δμ{sub ex} from the exchange repulsion was naturally formulated. We found that the ECF approach in combination with QM/MM-ER gives a substantial improvement on the calculation of the hydration free energy of a hydronium ion. This can be attributed to the fact that the ECF reasonably realizes the contraction of the electron density of the cation due to the deficit of an electron.« less

Slow relaxation mode in concentrated oil-in-water microemulsions consisting of repulsive droplets

NASA Astrophysics Data System (ADS)

Hattori, Y.; Ushiki, H.; Courbin, L.; Panizza, P.

2007-02-01

The present contribution reports on the observation of two diffusive relaxation modes in a concentrated microemulsion made of repulsive droplets. These two modes can be interpreted in the frame of Weissman’s and Pusey’s theoretical pioneering works. The fast mode is associated to the collective diffusion of droplets whereas the slow one corresponds to the relaxation of droplet concentration fluctuations associated with composition and/or size. We show that (i) repulsive interactions considerably slow down the latter and (ii) a generalized Stokes Einstein relationship between its coefficient of diffusion and the Newtonian viscosity of the solutions, similar to the Walden’s rule for electrolytes, holds for concentrated microemulsion systems made of repulsive droplets.

Small traveling clusters in attractive and repulsive Hamiltonian mean-field models.

PubMed

Barré, Julien; Yamaguchi, Yoshiyuki Y

2009-03-01

Long-lasting small traveling clusters are studied in the Hamiltonian mean-field model by comparing between attractive and repulsive interactions. Nonlinear Landau damping theory predicts that a Gaussian momentum distribution on a spatially homogeneous background permits the existence of traveling clusters in the repulsive case, as in plasma systems, but not in the attractive case. Nevertheless, extending the analysis to a two-parameter family of momentum distributions of Fermi-Dirac type, we theoretically predict the existence of traveling clusters in the attractive case; these findings are confirmed by direct N -body numerical simulations. The parameter region with the traveling clusters is much reduced in the attractive case with respect to the repulsive case.

Small-angle neutron scattering study of the short-range organization of dispersed CsNi[Cr(CN){sub 6}] nanoparticles

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

Ridier, Karl; Gillon, Béatrice; André, Gilles

2015-09-21

Prussian blue analogues magnetic nanoparticles (of radius R{sub 0} = 2.4–8.6 nm) embedded in PVP (polyvinylpyrrolidone) or CTA{sup +} (cetyltrimethylammonium) matrices have been studied using neutron diffraction and small angle neutron scattering (SANS) at several concentrations. For the most diluted particles in neutral PVP, the SANS signal is fully accounted for by a “single-particle” spherical form factor with no structural correlations between the nanoparticles and with radii comparable to those inferred from neutron diffraction. For higher concentration in PVP, structural correlations modify the SANS signal with the appearance of a structure factor peak, which is described using an effective “mean-field” model. A newmore » length scale R{sup * }≈ 3R{sub 0}, corresponding to an effective repulsive interaction radius, is evidenced in PVP samples. In CTA{sup +}, electrostatic interactions play a crucial role and lead to a dense layer of CTA{sup +} around the nanoparticles, which considerably alter the SANS patterns as compared to PVP. The SANS data of nanoparticles in CTA{sup +} are best described by a core-shell model without visible inter-particle structure factor.« less

Electrostatic repulsive out-of-plane actuator using conductive substrate.

PubMed

Wang, Weimin; Wang, Qiang; Ren, Hao; Ma, Wenying; Qiu, Chuankai; Chen, Zexiang; Fan, Bin

2016-10-07

A pseudo-three-layer electrostatic repulsive out-of-plane actuator is proposed. It combines the advantages of two-layer and three-layer repulsive actuators, i.e., fabrication requirements and fill factor. A theoretical model for the proposed actuator is developed and solved through the numerical calculation of Schwarz-Christoffel mapping. Theoretical and simulated results show that the pseudo-three-layer actuator offers higher performance than the two-layer and three-layer actuators with regard to the two most important characteristics of actuators, namely, driving force and theoretical stroke. Given that the pseudo-three-layer actuator structure is compatible with both the parallel-plate actuators and these two types of repulsive actuators, a 19-element two-layer repulsive actuated deformable mirror is operated in pseudo-three-layer electrical connection mode. Theoretical and experimental results demonstrate that the pseudo-three-layer mode produces a larger displacement of 0-4.5 μm for a dc driving voltage of 0-100 V, when compared with that in two-layer mode.

Electrostatic repulsive out-of-plane actuator using conductive substrate

PubMed Central

Wang, Weimin; Wang, Qiang; Ren, Hao; Ma, Wenying; Qiu, Chuankai; Chen, Zexiang; Fan, Bin

2016-01-01

A pseudo-three-layer electrostatic repulsive out-of-plane actuator is proposed. It combines the advantages of two-layer and three-layer repulsive actuators, i.e., fabrication requirements and fill factor. A theoretical model for the proposed actuator is developed and solved through the numerical calculation of Schwarz-Christoffel mapping. Theoretical and simulated results show that the pseudo-three-layer actuator offers higher performance than the two-layer and three-layer actuators with regard to the two most important characteristics of actuators, namely, driving force and theoretical stroke. Given that the pseudo-three-layer actuator structure is compatible with both the parallel-plate actuators and these two types of repulsive actuators, a 19-element two-layer repulsive actuated deformable mirror is operated in pseudo-three-layer electrical connection mode. Theoretical and experimental results demonstrate that the pseudo-three-layer mode produces a larger displacement of 0–4.5 μm for a dc driving voltage of 0–100 V, when compared with that in two-layer mode. PMID:27713542

Slit stimulation recruits Dock and Pak to the roundabout receptor and increases Rac activity to regulate axon repulsion at the CNS midline.

PubMed

Fan, Xueping; Labrador, Juan Pablo; Hing, Huey; Bashaw, Greg J

2003-09-25

Drosophila Roundabout (Robo) is the founding member of a conserved family of repulsive axon guidance receptors that respond to secreted Slit proteins. Here we present evidence that the SH3-SH2 adaptor protein Dreadlocks (Dock), the p21-activated serine-threonine kinase (Pak), and the Rac1/Rac2/Mtl small GTPases can function during Robo repulsion. Loss-of-function and genetic interaction experiments suggest that limiting the function of Dock, Pak, or Rac partially disrupts Robo repulsion. In addition, Dock can directly bind to Robo's cytoplasmic domain, and the association of Dock and Robo is enhanced by stimulation with Slit. Furthermore, Slit stimulation can recruit a complex of Dock and Pak to the Robo receptor and trigger an increase in Rac1 activity. These results provide a direct physical link between the Robo receptor and an important cytoskeletal regulatory protein complex and suggest that Rac can function in both attractive and repulsive axon guidance.

High School Forum

ERIC Educational Resources Information Center

Herron, J. Dudley, Ed.

1977-01-01

Discusses a comparison of the relative effects on the stomach of a strong acid, hydrochloric acid, and a weak acid, aspirin. Also discusses molecular geometrics using the Valence Shell Electron Repulsion Theory. (MLH)

Polymer Brushes under High Load

PubMed Central

Balko, Suzanne M.; Kreer, Torsten; Costanzo, Philip J.; Patten, Tim E.; Johner, Albert; Kuhl, Tonya L.; Marques, Carlos M.

2013-01-01

Polymer coatings are frequently used to provide repulsive forces between surfaces in solution. After 25 years of design and study, a quantitative model to explain and predict repulsion under strong compression is still lacking. Here, we combine experiments, simulations, and theory to study polymer coatings under high loads and demonstrate a validated model for the repulsive forces, proposing that this universal behavior can be predicted from the polymer solution properties. PMID:23516470

Attractive and repulsive magnetic suspension systems overview

NASA Technical Reports Server (NTRS)

Cope, David B.; Fontana, Richard R.

1992-01-01

Magnetic suspension systems can be used in a wide variety of applications. The decision of whether to use an attractive or repulsive suspension system for a particular application is a fundamental one which must be made during the design process. As an aid to the designer, we compare and contrast attractive and repulsive magnetic suspension systems and indicate whether and under what conditions one or the other system is preferred.

Attractive and Repulsive Forces on Particles in Oscillatory Flow

NASA Astrophysics Data System (ADS)

Agarwal, Siddhansh; Rallabandi, Bhargav; Raju, David; Thameem, Raqeeb; Hilgenfeldt, Sascha

2016-11-01

A large class of oscillating flows gives rise to rectified streaming motion of the fluid. It has recently been shown that particle transport in such flows, excited by bubbles oscillating at ultrasound frequencies, leads to differential displacement and efficient sorting of microparticles by size. We derive a general expression for the instantaneous radial force experienced by a small spherical particle in the vicinity of an oscillating interface, and generalize the radial projection of the Maxey-Riley equation to include this effect. Varying relevant system parameters, we show that the net effect on the particle can be either an attraction to or a repulsion from the bubble surface, depending in particular on the particle size and the particle/fluid density contrast. We demonstrate that these predictions are in agreement with a variety of experiments.

Statics and dynamics of atomic dark-bright solitons in the presence of impurities

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

Achilleos, V.; Frantzeskakis, D. J.; Kevrekidis, P. G.

2011-11-15

Adopting a mean-field description for a two-component atomic Bose-Einstein condensate, we study the statics and dynamics of dark-bright solitons in the presence of localized impurities. We use adiabatic perturbation theory to derive an equation of motion for the dark-bright soliton center. We show that, counterintuitively, an attractive (repulsive) delta-like impurity, acting solely on the bright-soliton component, induces an effective localized barrier (well) in the effective potential felt by the soliton; this way, dark-bright solitons are reflected from (transmitted through) attractive (repulsive) impurities. Our analytical results for the small-amplitude oscillations of solitons are found to be in good agreement with resultsmore » obtained via a Bogoliubov-de Gennes analysis and direct numerical simulations.« less

Fluid-sensitive nanoscale switching with quantum levitation controlled by α -Sn/β -Sn phase transition

NASA Astrophysics Data System (ADS)

Boström, Mathias; Dou, Maofeng; Malyi, Oleksandr I.; Parashar, Prachi; Parsons, Drew F.; Brevik, Iver; Persson, Clas

2018-03-01

We analyze the Lifshitz pressure between silica and tin separated by a liquid mixture of bromobenzene and chlorobenzene. We show that the phase transition from semimetallic α -Sn to metallic β -Sn can switch Lifshitz forces from repulsive to attractive. This effect is caused by the difference in dielectric functions of α -Sn and β -Sn , giving both attractive and repulsive contributions to the total Lifshitz pressure in different frequency regions controlled by the composition of the intervening liquid mixture. In this way, one may be able to produce phase-transition-controlled quantum levitation in a liquid medium.

Effects of Complementary DNA and Salt on the Thermoresponsiveness of Poly(N-isopropylacrylamide)-b-DNA.

PubMed

Fujita, Masahiro; Hiramine, Hayato; Pan, Pengju; Hikima, Takaaki; Maeda, Mizuo

2016-02-02

The thermoresponsive structural transition of poly(N-isopropylacrylamide) (PNIPAAm)-b-DNA copolymers was explored. Molecular assembly of the block copolymers was facilitated by adding salt, and this assembly was not nucleated by the association between DNA strands but by the coil-globule transition of PNIPAAm blocks. Below the lower critical solution temperature (LCST) of PNIPAAm, the copolymer solution remained transparent even at high salt concentrations, regardless of whether DNA was hybridized with its complementary partner to form a double-strand (or single-strand) structure. At the LCST, the hybridized copolymer assembled in spherical nanoparticles, surrounded by double-stranded DNA; subsequently, the non-cross-linking aggregation occurred, while the nanoparticles were dispersed if the salt concentration was low or DNA blocks were unhybridized. When the DNA duplex was denatured to a single-stranded state by heating, the aggregated nanoparticles redispersed owing to the recovery of the steric repulsion of the DNA strands. The changes in the steric and electrostatic effects by hybridization and the addition of salt did not result in any specific attraction between DNA strands but merely decreased the repulsive interactions. The van der Waals attraction between the nanoparticles overcame such repulsive interactions so that the non-cross-linking aggregation of the micellar particles was mediated.

Single Additive Enables 3D Printing of Highly Loaded Iron Oxide Suspensions.

PubMed

Hodaei, Amin; Akhlaghi, Omid; Khani, Navid; Aytas, Tunahan; Sezer, Dilek; Tatli, Buse; Menceloglu, Yusuf Z; Koc, Bahattin; Akbulut, Ozge

2018-03-21

A single additive, a grafted copolymer, is designed to ensure the stability of suspensions of highly loaded iron oxide nanoparticles (IOPs) and to facilitate three-dimensional (3D) printing of these suspensions in the filament form. This poly (ethylene glycol)-grafted copolymer of N-[3(dimethylamino)propyl]methacrylamide and acrylic acid harnesses both electrostatic and steric repulsion to realize an optimum formulation for 3D printing. When used at 1.15 wt % (by the weight of IOPs), the suspension attains ∼81 wt % solid loading-96% of the theoretical limit as calculated by the Krieger-Dougherty equation. Rectangular, thick-walled toroidal, and thin-walled toroidal magnetic cores and a porous lattice structure are fabricated to demonstrate the utilization of this suspension as an ink for 3D printing. The electrical and magnetic properties of the magnetic cores are characterized through impedance spectroscopy (IS) and vibrating sample magnetometry (VSM), respectively. The IS indicates the possibility of utilizing wire-wound 3D printed cores as the inductive coils. The VSM verifies that the magnetic properties of IOPs before and after the ink formulation are kept almost unchanged because of the low dosage of the additive. This particle-targeted approach for the formulation of 3D printing inks allows embodiment of a fully aqueous system with utmost target material content.

Nuclear force from lattice QCD.

PubMed

Ishii, N; Aoki, S; Hatsuda, T

2007-07-13

The nucleon-nucleon (NN) potential is studied by lattice QCD simulations in the quenched approximation, using the plaquette gauge action and the Wilson quark action on a 32(4) [approximately (4.4 fm)(4)] lattice. A NN potential V(NN)(r) is defined from the equal-time Bethe-Salpeter amplitude with a local interpolating operator for the nucleon. By studying the NN interaction in the (1)S(0) and (3)S(1) channels, we show that the central part of V(NN)(r) has a strong repulsive core of a few hundred MeV at short distances (r approximately < 0.5 fm) surrounded by an attractive well at medium and long distances. These features are consistent with the known phenomenological features of the nuclear force.

Collective translational and rotational Monte Carlo cluster move for general pairwise interaction

NASA Astrophysics Data System (ADS)

Růžička, Štěpán; Allen, Michael P.

2014-09-01

Virtual move Monte Carlo is a cluster algorithm which was originally developed for strongly attractive colloidal, molecular, or atomistic systems in order to both approximate the collective dynamics and avoid sampling of unphysical kinetic traps. In this paper, we present the algorithm in the form, which selects the moving cluster through a wider class of virtual states and which is applicable to general pairwise interactions, including hard-core repulsion. The newly proposed way of selecting the cluster increases the acceptance probability by up to several orders of magnitude, especially for rotational moves. The results have their applications in simulations of systems interacting via anisotropic potentials both to enhance the sampling of the phase space and to approximate the dynamics.

Thermodynamic properties of non-conformal soft-sphere fluids with effective hard-sphere diameters.

PubMed

Rodríguez-López, Tonalli; del Río, Fernando

2012-01-28

In this work we study a set of soft-sphere systems characterised by a well-defined variation of their softness. These systems represent an extension of the repulsive Lennard-Jones potential widely used in statistical mechanics of fluids. This type of soft spheres is of interest because they represent quite accurately the effective intermolecular repulsion in fluid substances and also because they exhibit interesting properties. The thermodynamics of the soft-sphere fluids is obtained via an effective hard-sphere diameter approach that leads to a compact and accurate equation of state. The virial coefficients of soft spheres are shown to follow quite simple relationships that are incorporated into the equation of state. The approach followed exhibits the rescaling of the density that produces a unique equation for all systems and temperatures. The scaling is carried through to the level of the structure of the fluids.

Searching for effective forces in laboratory insect swarms

NASA Astrophysics Data System (ADS)

Puckett, James G.; Kelley, Douglas H.; Ouellette, Nicholas T.

2014-04-01

Collective animal behaviour is often modeled by systems of agents that interact via effective social forces, including short-range repulsion and long-range attraction. We search for evidence of such effective forces by studying laboratory swarms of the flying midge Chironomus riparius. Using multi-camera stereoimaging and particle-tracking techniques, we record three-dimensional trajectories for all the individuals in the swarm. Acceleration measurements show a clear short-range repulsion, which we confirm by considering the spatial statistics of the midges, but no conclusive long-range interactions. Measurements of the mean free path of the insects also suggest that individuals are on average very weakly coupled, but that they are also tightly bound to the swarm itself. Our results therefore suggest that some attractive interaction maintains cohesion of the swarms, but that this interaction is not as simple as an attraction to nearest neighbours.

Modified interactions among globular proteins below isoelectric point in the presence of mono-, di- and tri-valent ions: A small angle neutron scattering study

NASA Astrophysics Data System (ADS)

Das, Kaushik; Kundu, Sarathi; Mehan, Sumit; Aswal, V. K.

2016-02-01

Both short range attraction and long range electrostatic repulsion exist among globular protein Bovine Serum Albumin in solution below its isoelectric point (pI ≈ 4.8). At pD ≈ 4.0, below pI, protein has a net positive surface charge although local charge inhomogeneity presents. Small angle neutron scattering study reveals that in the presence of both mono-(Na+) and di-(Ni2+) valent ions attractive interaction increases and repulsive interaction decreases with the increase of salt concentration. However, for tri-valent (Fe3+) ions, both attractive and repulsive interaction increases with increasing salt concentration but the relative strength of repulsion is more than the attraction.

Communication: Free-energy analysis of hydration effect on protein with explicit solvent: Equilibrium fluctuation of cytochrome c

NASA Astrophysics Data System (ADS)

Karino, Yasuhito; Matubayasi, Nobuyuki

2011-01-01

The relationship between the protein conformation and the hydration effect is investigated for the equilibrium fluctuation of cytochrome c. To elucidate the hydration effect with explicit solvent, the solvation free energy of the protein immersed in water was calculated using the molecular dynamics simulation coupled with the method of energy representation. The variations of the protein intramolecular energy and the solvation free energy are found to compensate each other in the course of equilibrium structural fluctuation. The roles of the attractive and repulsive components in the protein-water interaction are further examined for the solvation free energy. The attractive component represented as the average sum of protein-water interaction energy is dominated by the electrostatic effect and is correlated to the solvation free energy through the linear-response-type relationship. No correlation with the (total) solvation free energy is seen, on the other hand, for the repulsive component expressed as the excluded-volume effect.

Particle Trapping Mechanisms Are Different in Spatially Ordered and Disordered Interacting Gels.

PubMed

Hansing, Johann; Netz, Roland R

2018-06-05

Using stochastic simulations, we study the influence of spatial disorder on the diffusion of a single particle through a gel that consists of rigid, straight fibers. The interaction between the particle and the gel fibers consists of an invariant short-range repulsion, the steric part, and an interaction part that can be attractive or repulsive and of varying range. The effect that spatial disorder of the gel structure has on the particle diffusivity depends crucially on the presence of nonsteric interactions. For attractive interactions, disorder slows down diffusion, because in disordered gels, the particle becomes strongly trapped in regions of locally increased fiber density. For repulsive interactions, the diffusivity is minimal for intermediate disorder strength, because highly disordered lattices exhibit abundant passageways of locally low fiber density. The comparison with experimental data on protein and fluorophore diffusion through various hydrogels is favorable. Our findings shed light on particle-diffusion mechanisms in biogels and thus on biological barrier properties, which can be helpful for the optimal design of synthetic diffusors as well as synthetic mucus constructs. Copyright © 2018 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Microscopic Description of Thermodynamics of Lipid Membrane at Liquid-Gel Phase Transition

NASA Astrophysics Data System (ADS)

Kheyfets, B.; Galimzyanov, T.; Mukhin, S.

2018-05-01

A microscopic model of the lipid membrane is constructed that provides analytically tractable description of the physical mechanism of the first order liquid-gel phase transition. We demonstrate that liquid-gel phase transition is cooperative effect of the three major interactions: inter-lipid van der Waals attraction, steric repulsion and hydrophobic tension. The model explicitly shows that temperature-dependent inter-lipid steric repulsion switches the system from liquid to gel phase when the temperature decreases. The switching manifests itself in the increase of lateral compressibility of the lipids as the temperature decreases, making phase with smaller area more preferable below the transition temperature. The model gives qualitatively correct picture of abrupt change at transition temperature of the area per lipid, membrane thickness and volume per hydrocarbon group in the lipid chains. The calculated dependence of phase transition temperature on lipid chain length is in quantitative agreement with experimental data. Steric repulsion between the lipid molecules is shown to be the only driver of the phase transition, as van der Waals attraction and hydrophobic tension are weakly temperature dependent.

Repulsive force actuated rotary micromirror

NASA Astrophysics Data System (ADS)

He, Siyuan; Ben Mrad, Ridha

2004-09-01

In this paper, a novel repulsive force based rotary micromirror is proposed. A repulsive force is produced in the rotary micromirror and the mirror plate is pushed up and away from the substrate. Therefore the rotation angle of the micromirror is not limited to the space underneath the mirror plate and thus the "pull-in" effect is completely circumvented. The novel rotary micromirror can achieve a large rotation angle with a large mirror plate. In addition the novel micromirror has a very simple structure and can be fabricated by standard surface micromachining technology. Numerical simulation is used to verify the working principle of the novel micromirror. A prototype of the novel rotary micromirror is fabricated by a commercially available surface microfabrication process called MUMPs. The prototype has a mirror size of 300μm x 300μm. The experimental measurements show that the prototype can achieve a mechanical rotation of 2.25 degrees (an optical angle of 4.5 degrees) at a driving voltage of 170 volts. A conventional surface micromachined attractive force based rotary micromirror of the same size can only achieve an angle of 0.1~0.2 degree.

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.

Self-assembly of gold nanorods into symmetric superlattices directed by OH-terminated hexa(ethylene glycol) alkanethiol.

PubMed

Xie, Yong; Guo, Shengming; Ji, Yinglu; Guo, Chuanfei; Liu, Xinfeng; Chen, Ziyu; Wu, Xiaochun; Liu, Qian

2011-09-20

The self-assembly of anisotropic gold nanorods (GNRs) into ordered phases remains a challenge. Herein, we demonstrated the fabrication of symmetric circular- or semicircular-like self-assembled superlattices composed of multilayers of standing GNRs by fine-tuning the repulsive interactions among GNRs. The repulsive force is tailored from electrostatic interaction to steric force by replacing the surface coating of cetyltrimethylammonium bromide (CTAB) (ζ potential of 20-50 mV) with an OH-terminated hexa(ethylene glycol) alkanethiol (here termed as EG(6)OH, ζ potential of -10 mV). The assembly mechanism is discussed via theoretical analyses of the major interactions, and an effective balance between the repulsive steric and attractive depletion interactions is the main driving force for the self-assembly. The real-time observations of solution assembly (UV-vis-NIR absorption spectroscopy) supports the mechanism that we suggested. The superlattices obtained here not only enrich the categories of the self-assembled structures but more importantly deepen the insight of the self-assembly process and pave the way for various potential applications. © 2011 American Chemical Society

The shape and dynamics of local attraction

NASA Astrophysics Data System (ADS)

Strömbom, D.; Siljestam, M.; Park, J.; Sumpter, D. J. T.

2015-11-01

Moving animal groups, such as flocks of birds or schools of fish, exhibit a varity of self-organized complex dynamical behaviors and shapes. This kind of flocking behavior has been studied using self-propelled particle models, in which the "particles" interact with their nearest neighbors through repulsion, attraction and alignment responses. In particular, it has been shown that models based on attraction alone can generate a range of dynamic groups in 2D, with periodic boundary conditions, and in the absence of repulsion. Here we investigate the effects of changing these conditions on the type of groups observed in the model. We show that replacing the periodic boundary conditions with a weak global attaction term in 2D, and extending the model to 3D does not significantly change the type of groups observed. We also provide a description of how attraction strength and blind angle determine the groups generated in the 3D version of the model. Finally, we show that adding repulsion do change the type of groups oberved, making them appear and behave more like real moving animal groups. Our results suggest that many biological instances of collective motion may be explained without assuming that animals explicitly align with each other. Instead, complex collective motion is explained by the interplay of attraction and repulsion forces. Supplementary material in the form of four mp4 files available from the Journal web page at http://dx.doi.org/10.1140/epjst/e2015-50093-5

Design of a 7-DOF slave robot integrated with a magneto-rheological haptic master

NASA Astrophysics Data System (ADS)

Hwang, Yong-Hoon; Cha, Seung-Woo; Kang, Seok-Rae; Choi, Seung-Bok

2017-04-01

In this study, a 7-DOF slave robot integrated with the haptic master is designed and its dynamic motion is controlled. The haptic master is made using a controllable magneto-rheological (MR) clutch and brake and it provides the surgeon with a sense of touch by using both kinetic and kinesthetic information. Due to the size constraint of the slave robot, a wire actuating is adopted to make the desired motion of the end-effector which has 3-DOF instead of a conventional direct-driven motor. Another motions of the link parts that have 4-DOF use direct-driven motor. In total system, for working as a haptic device, the haptic master need to receive the information of repulsive forces applied on the slave robot. Therefore, repulsive forces on the end-effector are sensed by using three uniaxial torque transducer inserted in the wire actuating system and another repulsive forces applied on link part are sensed by using 6-axis transducer that is able to sense forces and torques. Using another 6-axis transducer, verify the reliability of force information on final end of slave robot. Lastly, integrated with a MR haptic master, psycho-physical test is conducted by different operators who can feel the different repulsive force or torque generated from the haptic master which is equivalent to the force or torque occurred on the end-effector to demonstrate the effectiveness of the proposed system.

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.

A Drosophila Gustatory Receptor Required for Strychnine Sensation.

PubMed

Lee, Youngseok; Moon, Seok Jun; Wang, Yijin; Montell, Craig

2015-09-01

Strychnine is a potent, naturally occurring neurotoxin that effectively protects plants from animal pests by deterring feeding behavior. In insects, such as the fruit fly, Drosophila melanogaster, bitter-tasting aversive compounds are detected primarily through a family of gustatory receptors (GRs), which are expressed in gustatory receptor neurons. We previously described multiple GRs that eliminate the behavioral avoidance to all bitter compounds tested, with the exception of strychnine. Here, we report the identity of a strychnine receptor, referred to as GR47a. We generated a mutation in Gr47a and found that it eliminated strychnine repulsion and strychnine-induced action potentials. GR47a was narrowly tuned, as the responses to other avoidance compounds were unaffected in the mutant animals. This analysis supports an emerging model that Drosophila GRs fall broadly into two specificity classes-one class is comprised of core receptors that are broadly required, whereas the other class, which includes GR47a, consists of narrowly tuned receptors that define chemical specificity. © The Author 2015. Published by Oxford University Press. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Water nanodroplet thermodynamics: quasi-solid phase-boundary dispersivity.

PubMed

Zhang, Xi; Sun, Peng; Huang, Yongli; Ma, Zengsheng; Liu, Xinjuan; Zhou, Ji; Zheng, Weitao; Sun, Chang Q

2015-04-23

It has long been puzzling that water nanodroplets undergo simultaneously "supercooling" at freezing and "superheating" at melting. Recent progress (Sun et al. J. Phys. Chem. Lett. 2013, 4, 2565, 3238) enables us to resolve this anomaly from the perspective of hydrogen bond (O:H-O) specific heat disparity. A superposition of the specific heat ηx(T) curves for the H-O bond (x = H) and the O:H nonbond (x = L) defines two intersecting temperatures that form the ice/quasi-solid/liquid phase boundaries. Molecular undercoordination (with fewer than four nearest neighbors in the bulk) stretches the ηH(T) curve by raising the Debye temperature ΘDH through H-O bond shortening and phonon stiffening. The ηH(T) stretching is coupled with the ηL(T) depressing because of the Coulomb repulsion between electron pairs on oxygen ions. The extent of dispersion varies with the size of a droplet that prefers a core-shell structure configuration-the bulk interior and the skin. Understandings may open an effective way of dealing with the thermodynamic behavior of water droplets and bubbles from the perspective of O:H-O bond cooperativity.

Resolving intramolecular-distortion changes induced by the partial fluorination of pentacene adsorbed on Cu(111)

NASA Astrophysics Data System (ADS)

Franco-Cañellas, Antoni; Wang, Qi; Broch, Katharina; Shen, Bin; Gerlach, Alexander; Bettinger, Holger F.; Duhm, Steffen; Schreiber, Frank

2018-04-01

We experimentally quantify the molecular bending of a partially fluorinated pentacene (PEN) compound, namely 2,3,9,10-tetrafluoropentacene (F4PEN), adsorbed on Cu(111). By means of the x-ray standing wave (XSW) technique, we directly measure the adsorption distance of three inequivalent carbon sites, the fluorine atoms as well as the total and backbone carbon average adsorption distances. The precise positioning of different sites within the carbon core allows us to resolve two adsorption behaviors, namely a PEN-like strong coupling between the backbone and the substrate, and a repulsive interaction involving the fluorinated short molecular edges, which are 0.91 ±0.09 Å above the central benzene ring. This finding is further supported by additional electronic and in-plane-structure measurements, thus showing that the selective fluorination of a PEN molecule has only a local conformational effect and it is not sufficient to modify its interface properties. Yet, in the multilayer regime, the electronic and growth properties of the film differ completely from those of PEN and its perfluorinated derivative.

Casimir Repulsion between Metallic Objects in Vacuum

DTIC Science & Technology

2010-08-27

levitation , as the particle is unstable to displacements away from the symmetry axis. DOI: 10.1103/PhysRevLett.105.090403 PACS numbers: 03.70.+k, 03.65.w...force. The geometry consists of an elongated metal particle centered above a metal plate with a hole. We prove that this geometry has a repulsive regime...ever be repulsive? In this Letter, we answer this question in the affirmative by showing that a small elongated metal particle centered above a thin

Casimir repulsion between metallic objects in vacuum.

PubMed

Levin, Michael; McCauley, Alexander P; Rodriguez, Alejandro W; Reid, M T Homer; Johnson, Steven G

2010-08-27

We give an example of a geometry in which two metallic objects in vacuum experience a repulsive Casimir force. The geometry consists of an elongated metal particle centered above a metal plate with a hole. We prove that this geometry has a repulsive regime using a symmetry argument and confirm it with numerical calculations for both perfect and realistic metals. The system does not support stable levitation, as the particle is unstable to displacements away from the symmetry axis.

An anisotropic hydrogel with electrostatic repulsion between cofacially aligned nanosheets

NASA Astrophysics Data System (ADS)

Liu, Mingjie; Ishida, Yasuhiro; Ebina, Yasuo; Sasaki, Takayoshi; Hikima, Takaaki; Takata, Masaki; Aida, Takuzo

2015-01-01

Machine technology frequently puts magnetic or electrostatic repulsive forces to practical use, as in maglev trains, vehicle suspensions or non-contact bearings. In contrast, materials design overwhelmingly focuses on attractive interactions, such as in the many advanced polymer-based composites, where inorganic fillers interact with a polymer matrix to improve mechanical properties. However, articular cartilage strikingly illustrates how electrostatic repulsion can be harnessed to achieve unparalleled functional efficiency: it permits virtually frictionless mechanical motion within joints, even under high compression. Here we describe a composite hydrogel with anisotropic mechanical properties dominated by electrostatic repulsion between negatively charged unilamellar titanate nanosheets embedded within it. Crucial to the behaviour of this hydrogel is the serendipitous discovery of cofacial nanosheet alignment in aqueous colloidal dispersions subjected to a strong magnetic field, which maximizes electrostatic repulsion and thereby induces a quasi-crystalline structural ordering over macroscopic length scales and with uniformly large face-to-face nanosheet separation. We fix this transiently induced structural order by transforming the dispersion into a hydrogel using light-triggered in situ vinyl polymerization. The resultant hydrogel, containing charged inorganic structures that align cofacially in a magnetic flux, deforms easily under shear forces applied parallel to the embedded nanosheets yet resists compressive forces applied orthogonally. We anticipate that the concept of embedding anisotropic repulsive electrostatics within a composite material, inspired by articular cartilage, will open up new possibilities for developing soft materials with unusual functions.

An anisotropic hydrogel with electrostatic repulsion between cofacially aligned nanosheets.

PubMed

Liu, Mingjie; Ishida, Yasuhiro; Ebina, Yasuo; Sasaki, Takayoshi; Hikima, Takaaki; Takata, Masaki; Aida, Takuzo

2015-01-01

Machine technology frequently puts magnetic or electrostatic repulsive forces to practical use, as in maglev trains, vehicle suspensions or non-contact bearings. In contrast, materials design overwhelmingly focuses on attractive interactions, such as in the many advanced polymer-based composites, where inorganic fillers interact with a polymer matrix to improve mechanical properties. However, articular cartilage strikingly illustrates how electrostatic repulsion can be harnessed to achieve unparalleled functional efficiency: it permits virtually frictionless mechanical motion within joints, even under high compression. Here we describe a composite hydrogel with anisotropic mechanical properties dominated by electrostatic repulsion between negatively charged unilamellar titanate nanosheets embedded within it. Crucial to the behaviour of this hydrogel is the serendipitous discovery of cofacial nanosheet alignment in aqueous colloidal dispersions subjected to a strong magnetic field, which maximizes electrostatic repulsion and thereby induces a quasi-crystalline structural ordering over macroscopic length scales and with uniformly large face-to-face nanosheet separation. We fix this transiently induced structural order by transforming the dispersion into a hydrogel using light-triggered in situ vinyl polymerization. The resultant hydrogel, containing charged inorganic structures that align cofacially in a magnetic flux, deforms easily under shear forces applied parallel to the embedded nanosheets yet resists compressive forces applied orthogonally. We anticipate that the concept of embedding anisotropic repulsive electrostatics within a composite material, inspired by articular cartilage, will open up new possibilities for developing soft materials with unusual functions.

Coulomb repulsion and the electron beam directed energy weapon

NASA Astrophysics Data System (ADS)

Retsky, Michael W.

2004-09-01

Mutual repulsion of discrete charged particles or Coulomb repulsion is widely considered to be an ultimate hard limit in charged particle optics. It prevents the ability to finely focus high current beams into small spots at large distances from defining apertures. A classic example is the 1970s era "Star Wars" study of an electron beam directed energy weapon as an orbiting antiballistic missile device. After much analysis, it was considered physically impossible to focus a 1000-amp 1-GeV beam into a 1-cm diameter spot 1000-km from the beam generator. The main reason was that a 1-cm diameter beam would spread to 5-m diameter at 1000-km due to Coulomb repulsion. Since this could not be overcome, the idea was abandoned. But is this true? What if the rays were reversed? That is, start with a 5-m beam converging slightly with the same nonuniform angular and energy distribution as the electrons from the original problem were spreading at 1000-km distance. Could Coulomb repulsion be overcome? Looking at the terms in computational studies, some are reversible while others are not. Based on estimates, the nonreversible terms should be small - of the order of 0.1 mm. If this is true, it is possible to design a practical electron beam directed weapon not limited by Coulomb repulsion.

Cyclic GMP-gated CNG channels function in Sema3A-induced growth cone repulsion.

PubMed

Togashi, Kazunobu; von Schimmelmann, Melanie J; Nishiyama, Makoto; Lim, Chae-Seok; Yoshida, Norihiro; Yun, Bokyoung; Molday, Robert S; Goshima, Yoshio; Hong, Kyonsoo

2008-06-12

Cyclic nucleotide-gated channels (CNGCs) transduce external signals required for sensory processes, e.g., photoreception, olfaction, and taste. Nerve growth cone guidance by diffusible attractive and repulsive molecules is regulated by differential growth cone Ca2+ signaling. However, the Ca2+-conducting ion channels that transduce guidance molecule signals are largely unknown. We show that rod-type CNGC-like channels function in the repulsion of cultured Xenopus spinal neuron growth cones by Sema3A, which triggers the production of the cGMP that activates the Xenopus CNGA1 (xCNGA1) subunit-containing channels in interneurons. Downregulation of xCNGA1 or overexpression of a mutant xCNGA1 incapable of binding cGMP abolished CNG currents and converted growth cone repulsion to attraction in response to Sema3A. We also show that Ca2+ entry through xCNGCs is required to mediate the repulsive Sema3A signal. These studies extend our knowledge of the function of CNGCs by demonstrating their requirement for signal transduction in growth cone guidance.

Controlling the rheological behavior of ceramic slurries and consolidated bodies: Interpenetrating networks and ion size effects

NASA Astrophysics Data System (ADS)

Fisher, Matthew Lyle

Colloidal processing has been demonstrated as an effective technique for increasing the reliability of ceramic components by reducing the flaw populations in sintered bodies. The formation of long-range repulsive potentials produces a dispersed slurry which can be filtered to remove heterogeneities and truncate the flaw size distribution. When the pair potentials are changed from repulsive to weakly attractive, a short-range repulsive potential can be developed in the slurry state which prevents mass segregation, allows particles to consolidate to high volume fractions, and produces plastic consolidated bodies. Plastic behavior in saturated ceramic compacts would allow plastic shape forming technologies to be implemented on advanced ceramic powders. Two networks of different interparticle potential have been mixed to control the rheological properties of slurries and develop clay-like plasticity in consolidated bodies. The elastic modulus and yield stress of slurries were found to increase with volume fraction in a power law fashion. Consolidated bodies containing mixtures of alkylated and non-alkylated powder pack to high volume fraction and exhibit similar flow properties to clay. The mixing of aqueous networks of different pair potential can also be effective in tailoring the flow properties. The flow stress of saturated compacts has been adjusted by the addition of a second network of uncoated particles which is stabilized electrostatically. The influence of the addition of silica of various sizes on the viscosity and zeta potentials of alumina suspensions has been investigated. The adsorption of nano-silica to the surface of alumina shifts the iep. The amount of silica at which the maximum shift in zeta potential occurs is consistent with the silica required to produce the minimum viscosity. This level of silica on the surface is consistent with calculations of the amount necessary for dense random parking of silica spheres around alumina. The influence of counterion size on short range repulsive forces at high salt concentrations was investigated with alumina and silica slurries coagulated with the chlorides of Li+, Na+, K+, Cs+ and TMA+ (tetramethylammonium+). The results clearly show that the range of the repulsive forces correlated with the size of the unhydrated ion, namely stronger particle networks are achieved with smaller counterions. The findings are contradictory to the widely accepted hydration force model. Silica and alumina slurries were also studied at and below the iep where the indifferent electrolyte cations would not be expected to adsorb. It appears that a lyotropic sequence for excluded ions exists and is correlated to the hydration of ions and surfaces.

Inner-shell photoionization and core-hole decay of Xe and XeF{sub 2}

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

Southworth, Stephen H.; Picón, Antonio; Lehmann, C. Stefan

2015-06-14

Photoionization cross sections and partial ion yields of Xe and XeF{sub 2} from Xe 3d{sub 5/2}, Xe 3d{sub 3/2}, and F 1s subshells in the 660–740 eV range are compared to explore effects of the F ligands. The Xe 3d-ϵf continuum shape resonances dominate the photoionization cross sections of both the atom and molecule, but prominent resonances appear in the XeF{sub 2} cross section due to nominal excitation of Xe 3d and F 1s electrons to the lowest unoccupied molecular orbital (LUMO), a delocalized anti-bonding MO. Comparisons of the ion products from the atom and molecule following Xe 3d photoionizationmore » show that the charge-state distribution of Xe ions is shifted to lower charge states in the molecule along with production of energetic F{sup +} and F{sup 2+} ions. This suggests that, in decay of a Xe 3d core hole, charge is redistributed to the F ligands and the system dissociates due to Coulomb repulsion. The ion products from excitation of the F 1s-LUMO resonance are different and show strong increases in the yields of Xe{sup +} and F{sup +} ions. The subshell ionization thresholds, the LUMO resonance energies, and their oscillator strengths are calculated by relativistic coupled-cluster methods and agree well with measurements.« less

Many-body quantum dynamics in the decay of bent dark solitons of Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Katsimiga, G. C.; Mistakidis, S. I.; Koutentakis, G. M.; Kevrekidis, P. G.; Schmelcher, P.

2017-12-01

The beyond mean-field (MF) dynamics of a bent dark soliton (BDS) embedded in a two-dimensional repulsively interacting Bose-Einstein condensate is explored. We examine the case of a single BDS comparing the MF dynamics to a correlated approach, the multi-configuration time-dependent Hartree method for bosons. Dynamical snaking of this bent structure is observed, signaling the onset of fragmentation which becomes significant during the vortex nucleation. In contrast to the MF approximation ‘filling’ of the vortex core is observed, leading in turn to the formation of filled-core vortices, instead of the MF vortex-antivortex pairs. The resulting smearing effect in the density is a rather generic feature, occurring when solitonic structures are exposed to quantum fluctuations. Here, we show that this filling owes its existence to the dynamical building of an antidark structure developed in the next-to-leading order orbital. We further demonstrate that the aforementioned beyond MF dynamics can be experimentally detected using the variance of single shot measurements. Additionally, a variety of excitations including vortices, oblique dark solitons, and open ring dark soliton-like structures building upon higher-lying orbitals is observed. We demonstrate that signatures of the higher-lying orbital excitations emerge in the total density, and can be clearly captured by inspecting the one-body coherence. In the latter context, the localization of one-body correlations exposes the existence of the multi-orbital vortex-antidark structure.

Characterization of the structural collapse undergone by an unstable system of ultrasoft particles

NASA Astrophysics Data System (ADS)

Prestipino, Santi; Malescio, Gianpietro

2016-09-01

The effective repulsion between macromolecules such as polymer chains or dendrimers is everywhere finite, implying that interaction centers can even coincide. If, in addition, the large-distance attraction is sufficiently strong, then the system is driven unstable. An unstable system lacks a conventional thermodynamics since, in the infinite-size limit, it eventually collapses to a finite-size cluster (for instance, a polymer dispersion undergoes irreversible coagulation when increasing the amount of dissolved salt beyond a certain limit). Using a double-Gaussian (DG) potential for demonstration, we study the phase behavior of a system of ultrasoft particles as a function of the attraction strength η. Above a critical threshold ηc, the DG system is unstable but its collective behavior is far from trivial since two separate regions of the thermodynamic plane can be identified, based on the value taken by the average waiting time for collapse: this is finite and small on one side of the boundary, while presumably infinite in the other region. In order to make sense of this evidence, we consider a stable system of particles interacting through a DG potential augmented with a hard core (stabilized DG, or SDG potential). We provide arguments supporting the view that the boundary line of the unstable DG model is the remnant of the spinodal line of a fluid-fluid phase transition occurring in the SDG model when the hard-core diameter is sent to zero.

Development of haptic system for surgical robot

NASA Astrophysics Data System (ADS)

Gang, Han Gyeol; Park, Jiong Min; Choi, Seung-Bok; Sohn, Jung Woo

2017-04-01

In this paper, a new type of haptic system for surgical robot application is proposed and its performances are evaluated experimentally. The proposed haptic system consists of an effective master device and a precision slave robot. The master device has 3-DOF rotational motion as same as human wrist motion. It has lightweight structure with a gyro sensor and three small-sized MR brakes for position measurement and repulsive torque generation, respectively. The slave robot has 3-DOF rotational motion using servomotors, five bar linkage and a torque sensor is used to measure resistive torque. It has been experimentally demonstrated that the proposed haptic system has good performances on tracking control of desired position and repulsive torque. It can be concluded that the proposed haptic system can be effectively applied to the surgical robot system in real field.

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.

Negative-mass mitigation of Coulomb repulsion for terahertz undulator radiation of electron bunches

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

Balal, N.; Magory, E.; Bandurkin, I. V.

2015-10-19

It is proposed to utilize the effect of negative mass for stabilization of the effective axial size of very dense and short electron bunches produced by photo-injector guns by using combined undulator and strong uniform magnetic fields. It has been shown that in the “abnormal” regime, an increase in the electron energy leads to a decrease in the axial velocity of the electron; due to the negative-mass effect, the Coulomb repulsion of electrons leads to their attraction and formation of a fairly stable and compact bunch “nucleus.” An undulator with a strong uniform magnetic field providing the negative-mass effect ismore » designed for an experimental source of terahertz radiation. The use of the negative-mass regime in this experiment should result in a long-pulse coherent spontaneous undulator emission from a short dense moderately relativistic (5.5 MeV) photo-injector electron bunch with a high (up to 20%) efficiency and a narrow frequency spectrum.« less

Energy-level repulsion by spin-orbit coupling in two-dimensional Rydberg excitons

NASA Astrophysics Data System (ADS)

Stephanovich, V. A.; Sherman, E. Ya.; Zinner, N. T.; Marchukov, O. V.

2018-05-01

We study the effects of Rashba spin-orbit coupling on two-dimensional Rydberg exciton systems. Using analytical and numerical arguments we demonstrate that this coupling considerably modifies the wave functions and leads to a level repulsion that results in a deviation from the Poissonian statistics of the adjacent level distance distribution. This signifies the crossover to nonintegrability of the system and hints at the possibility of quantum chaos emerging. Such behavior strongly differs from the classical realization, where spin-orbit coupling produces highly entangled, chaotic electron trajectories in an exciton. We also calculate the oscillator strengths and show that randomization appears in the transitions between states with different total momenta.

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.

Repulsive Casimir-Polder potential by a negative reflecting surface

NASA Astrophysics Data System (ADS)

Yuan, Qi-Zhang

2015-07-01

We present a scheme to generate an all-range long repulsive Casimir-Polder potential between a perfect negative reflecting surface and a ground-state atom. The repulsive potential is stable and does not decay with time. The Casimir-Polder potential is proportional to z-2 at short atom-surface distances and to z-4 at long atom-surface distances. Because of these advantages, this potential can help in building quantum reflectors, quantum levitating devices, and waveguides for matter waves.

Zeta potential in oil-brine-sandstone system and its role in oil recovery during controlled salinity waterflooding

NASA Astrophysics Data System (ADS)

Li, S.; Jackson, M.

2017-12-01

Wettability alteration is widely recognised as a primary role in improved oil recovery (IOR) during controlled salinity waterflooding (CSW) by modifying brine composition. The change of wettability of core sample depends on adsorption of polar oil compounds into the mineral surface which influences its surface charge density and zeta potential. It has been proved that zeta potentials can be useful to quantify the wettability and incremental oil recovery in natural carbonates. However, the study of zeta potential in oil-brine-sandstone system has not investigated yet. In this experimental study, the zeta potential is used to examine the controlled salinity effects on IOR in nature sandstone (Doddington) aged with two types of crude oils (Oil T and Oil D) over 4 weeks at 80 °C. Results show that the zeta potential measured in the Oil T-brine-sandstone system following primary waterflooding decreases compared to that in fully water saturation, which is consistent with the negative oil found in carbonates study, and IOR response during secondary waterflooding using diluted seawater was observed. In the case of negative oil, the injected low salinity brine induces a more repulsive electrostatic force between the mineral-brine interface and oil-brine interface, which results in an increase disjoining pressure and alters the rock surface to be more water-wet. For Oil D with a positive oil-brine interface, the zeta potential becomes more positive compared to that under single phase condition. The conventional waterflooding fails to observe the IOR in Oil D-brine-sandstone system due to a less repulsive electrostatic force built up between the two interfaces. After switching the injection brine from low salinity brine to formation brine, the IOR was observed. Measured zeta potentials shed some light on the mechanism of wettability alteration in the oil-brine-sandstone system and oil recovery during CSW.

Cheerios Effect Controlled by Electrowetting.

PubMed

Yuan, Junqi; Feng, Jian; Cho, Sung Kwon

2015-08-04

The Cheerios effect is a common phenomenon in which small floating objects are either attracted or repelled by the sidewall due to capillary interaction. This attractive or repulsive behavior is highly dependent on the slope angles (angles of the interface on the wall or floating object with respect to a horizontal line) that can be mainly controlled by the wettability of the wall and floating object and the density of the object. In this paper, electrowetting on dielectric (EWOD) is implemented to the wall or floating object in order to actively control the wettability and thus capillary interaction. As such, the capillary force on buoyant and dense floating objects can be easily switched between repulsion and attraction by simply applying an electrical input. In addition, the theoretical prediction for the capillary force is verified experimentally by measuring the motion of floating particle and the critical contact angle on the wall at which the capillary force changes from attraction to repulsion. This successive verification is enabled by the merit of EWOD that allows for continuous change in the contact angle. Finally, the control method is extended to continuously move a floating object along a linear path and to continuously rotate a dumbbell-like floating object in centimeter scales using arrays of EWOD electrodes. A continuous linear motion is also accomplished in a smaller scale where the channel width (3 mm) is comparable to the capillary length.

Forces of interactions between bare and polymer-coated iron and silica: effect of pH, ionic strength, and humic acids.

PubMed

Pensini, Erica; Sleep, Brent E; Yip, Christopher M; O'Carroll, Denis

2012-12-18

The interactions between a silica substrate and iron particles were investigated using atomic force microscopy-based force spectroscopy (AFM). The micrometer- and nanosized iron particles employed were either bare or coated with carboxymethyl cellulose (CMC), a polymer utilized to stabilize iron particle suspensions. The effect of water chemistry on the forces of interaction was probed by varying ionic strength (with 100 mM NaCl and 100 mM CaCl₂) or pH (4, 5.5, and 8) or by introducing 10 mg/L of humic acids (HA). When particles were uncoated, the forces upon approach between silica and iron were attractive at pH 4 and 5.5 and in 100 mM CaCl₂ at pH 8, but they were negligible in 100 mM NaCl buffered to pH 8 and repulsive in water buffered to pH 8 and in HA solutions. HA produced electrosteric repulsion between iron particles and silica, likely due to its sorption to iron particles. HA sorption to silica was excluded on the basis of experiments conducted with a quartz-crystal microbalance with dissipation monitoring. Repulsion with CMC-coated iron was attributed to electrosteric forces, which were damped at high ionic strength. An extended DLVO model and a modified version of Ohshima's theory were successfully utilized to model AFM data.

Chemical association in simple models of molecular and ionic fluids. III. The cavity function

NASA Astrophysics Data System (ADS)

Zhou, Yaoqi; Stell, George

1992-01-01

Exact equations which relate the cavity function to excess solvation free energies and equilibrium association constants are rederived by using a thermodynamic cycle. A zeroth-order approximation, derived previously by us as a simple interpolation scheme, is found to be very accurate if the associative bonding occurs on or near the surface of the repulsive core of the interaction potential. If the bonding radius is substantially less than the core radius, the approximation overestimates the association degree and the association constant. For binary association, the zeroth-order approximation is equivalent to the first-order thermodynamic perturbation theory (TPT) of Wertheim. For n-particle association, the combination of the zeroth-order approximation with a ``linear'' approximation (for n-particle distribution functions in terms of the two-particle function) yields the first-order TPT result. Using our exact equations to go beyond TPT, near-exact analytic results for binary hard-sphere association are obtained. Solvent effects on binary hard-sphere association and ionic association are also investigated. A new rule which generalizes Le Chatelier's principle is used to describe the three distinct forms of behaviors involving solvent effects that we find. The replacement of the dielectric-continuum solvent model by a dipolar hard-sphere model leads to improved agreement with an experimental observation. Finally, equation of state for an n-particle flexible linear-chain fluid is derived on the basis of a one-parameter approximation that interpolates between the generalized Kirkwood superposition approximation and the linear approximation. A value of the parameter that appears to be near optimal in the context of this application is obtained from comparison with computer-simulation data.

Latex-protein complexes from an acute phase recombinant antigen of Toxoplasma gondii for the diagnosis of recently acquired toxoplasmosis.

PubMed

Peretti, Leandro E; Gonzalez, Verónica D G; Marcipar, Iván S; Gugliotta, Luis M

2014-08-01

The synthesis and characterization of latex-protein complexes (LPC), from the acute phase recombinant antigen P35 (P35Ag) of Toxoplasma gondii and "core-shell" carboxylated or polystyrene (PS) latexes (of different sizes and charge densities) are considered, with the aim of producing immunoagglutination reagents able to detect recently acquired toxoplasmosis. Physical adsorption (PA) and chemical coupling (CC) of P35Ag onto latex particles at different pH were investigated. Greater amounts of adsorbed protein were obtained on PS latexes than on carboxylated latexes, indicating that hydrophobic forces govern the interactions between the protein and the particle surface. In the CC experiments, the highest amount of bound protein was obtained at pH 6, near the isoelectric point of the protein (IP=6.27). At this pH, it decreased both the repulsion between particle surface and protein, and the repulsion between neighboring molecules. The LPC were characterized and the antigenicity of the P35Ag protein coupled on the particles surface was evaluated by Enzyme-Linked ImmunoSorbent Assay (ELISA). Results from ELISA showed that the P35Ag coupled to the latex particles surface was not affected during the particles sensitization by PA and CC and the produced LPC were able to recognize specific anti-P35Ag antibodies present in the acute phase of the disease. Copyright © 2014 Elsevier B.V. All rights reserved.

Symmetric cumulants as a probe of the proton substructure at LHC energies

NASA Astrophysics Data System (ADS)

Albacete, Javier L.; Petersen, Hannah; Soto-Ontoso, Alba

2018-03-01

We present a systematic study of the normalized symmetric cumulants, NSC(n,m), at the eccentricity level in proton-proton interactions at √{ s } = 13TeV within a wounded hot spot approach. We focus our attention on the influence of spatial correlations between the proton constituents, in our case gluonic hot spots, on this observable. We notice that the presence of short-range repulsive correlations between the hot spots systematically decreases the values of NSC (2 , 3) and NSC (2 , 4) in mid- to ultra-central collisions while increases them in peripheral interactions. In the case of NSC (2 , 3) we find that, as suggested by data, an anti-correlation of ε2 and ε3 in ultra-central collisions, i.e. NSC (2 , 3) < 0, is possible within the correlated scenario while it never occurs without correlations when the number of gluonic hot spots is set to three. We attribute this fact to the decisive role of correlations on enlarging the probability of interaction topologies that reduce the value of NSC (2 , 3) and, eventually, make it negative. Further, we explore the dependence of our conclusions on the number of hot spots, the values of the hot spot radius and the repulsive core distance. Our results add evidence to the idea that considering spatial correlations between the subnucleonic degrees of freedom of the proton may have a strong impact on the initial state properties of proton-proton interactions [1].

Structure and stability of fluorine-substituted benzene-argon complexes: The decisive role of exchange-repulsion and dispersion interactions

NASA Astrophysics Data System (ADS)

Tarakeshwar, P.; Kim, Kwang S.; Kraka, Elfi; Cremer, Dieter

2001-10-01

The van der Waals complexes benzene-argon (BAr), fluorobenzene-argon (FAr), p-difluorobenzene-argon (DAr) are investigated at the second-order Møller-Plesset (MP2) level of theory using the 6-31+G(d), cc-pVDZ, aug-cc-pVTZ, and [7s4p2d1f/4s3p1d/3s1p] basis sets. Geometries, binding energies, harmonic vibrational frequencies, and density distribution are calculated where basis set superposition errors are corrected with the counterpoise method. Binding energies turn out to be almost identical (MP2/[7s4p2d1f/4s3p1d/3s1p]: 408, 409, 408 cm-1) for BAr, FAr, and DAr. Vibrationally corrected binding energies (357, 351, 364 cm-1) agree well with experimental values (340, 344, and 339 cm-1). Symmetry adapted perturbation theory (SAPT) is used to decompose binding energies and to examine the influence of attractive and repulsive components. Fluorine substituents lead to a contraction of the π density of the benzene ring, thus reducing the destabilizing exchange-repulsion and exchange-induction effects. At the same time, both the polarizing power and the polarizability of the π-density of the benzene derivative decreases thus reducing stabilizing induction and dispersion interactions. Stabilizing and destabilizing interactions largely cancel each other out to give comparable binding energies. The equilibrium geometry of the Ar complex is also a result of the decisive influence of exchange-repulsion and dispersive interactions.

Modulating the Electrochemical Performances of Layered Cathode Materials for Sodium Ion Batteries through Tuning Coulombic Repulsion between Negatively Charged TMO2 Slabs.

PubMed

Li, Zheng-Yao; Wang, Huibo; Yang, Wenyun; Yang, Jinbo; Zheng, Lirong; Chen, Dongfeng; Sun, Kai; Han, Songbai; Liu, Xiangfeng

2018-01-17

Exploiting advanced layered transition metal oxide cathode materials is of great importance to rechargeable sodium batteries. Layered oxides are composed of negatively charged TMO 2 slabs (TM = transition metal) separated by Na + diffusion layers. Herein, we propose a novel insight, for the first time, to control the electrochemical properties by tuning Coulombic repulsion between negatively charged TMO 2 slabs. Coulombic repulsion can finely tailor the d-spacing of Na ion layers and material structural stability, which can be achieved by employing Na + cations to serve as effective shielding layers between TMO 2 layers. A series of O3-type Na x Mn 1/3 Fe 1/3 Cu 1/6 Mg 1/6 O 2 (x = 1.0, 0.9, 0.8, and 0.7) have been prepared, and Na 0.7 Mn 1/3 Fe 1/3 Cu 1/6 Mg 1/6 O 2 shows the largest Coulombic repulsion between TMO 2 layers, the largest space for Na ion diffusion, the best structural stability, and also the longest Na-O chemical bond with weaker Coulombic attraction, thus leading to the best electrochemical performance. Meanwhile, the thermal stability depends on the Na concentration in pristine materials. Ex situ X-ray absorption (XAS) analysis indicates that Mn, Fe, and Cu ions are all electrochemically active components during insertion and extraction of sodium ion. This study enables some new insights to promote the development of advanced layered Na x TMO 2 materials for rechargeable sodium batteries in the future.

Quest for Casimir repulsion between Chern-Simons surfaces

NASA Astrophysics Data System (ADS)

Fialkovsky, Ignat; Khusnutdinov, Nail; Vassilevich, Dmitri

2018-04-01

In this paper we critically reconsider the Casimir repulsion between surfaces that carry the Chern-Simons interaction (corresponding to the Hall-type conductivity). We present a derivation of the Lifshitz formula valid for arbitrary planar geometries and discuss its properties. This analysis allows us to resolve some contradictions in the previous literature. We compute the Casimir energy for two surfaces that have constant longitudinal and Hall conductivities. The repulsion is possible only if both surfaces have Hall conductivities of the same sign. However, there is a critical value of the longitudinal conductivity above which the repulsion disappears. We also consider a model where both parity odd and parity even terms in the conductivity are produced by the polarization tensor of surface modes. In contrast to the previous publications [L. Chen and S.-L. Wan, Phys. Rev. B 84, 075149 (2011), 10.1103/PhysRevB.84.075149; Phys. Rev. B 85, 115102 (2012), 10.1103/PhysRevB.85.115102], we include the parity anomaly term. This term ensures that the conductivities vanish for infinitely massive surface modes. We find that at least for a single mode, regardless of the sign and value of its mass, there is no Casimir repulsion.

Construction and Self-Assembly of Single-Chain Polymer Nanoparticles via Coordination Association and Electrostatic Repulsion in Water.

PubMed

Zhu, Zhengguang; Xu, Na; Yu, Qiuping; Guo, Lei; Cao, Hui; Lu, Xinhua; Cai, Yuanli

2015-08-01

Simultaneous coordination-association and electrostatic-repulsion interactions play critical roles in the construction and stabilization of enzymatic function metal centers in water media. These interactions are promising for construction and self-assembly of artificial aqueous polymer single-chain nanoparticles (SCNPs). Herein, the construction and self-assembly of dative-bonded aqueous SCNPs are reported via simultaneous coordination-association and electrostatic-repulsion interactions within single chains of histamine-based hydrophilic block copolymer. The electrostatic-repulsion interactions are tunable through adjusting the imidazolium/imidazole ratio in response to pH, and in situ Cu(II)-coordination leads to the intramolecular association and single-chain collapse in acidic water. SCNPs are stabilized by the electrostatic repulsion of dative-bonded block and steric shielding of nonionic water-soluble block, and have a huge specific surface area of function metal centers accessible to substrates in acidic water. Moreover, SCNPs can assemble into micelles, networks, and large particles programmably in response to the solution pH. These unique media-sensitive phase-transformation behaviors provide a general, facile, and versatile platform for the fabrication of enzyme-inspired smart aqueous catalysts. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Spontaneous symmetry breaking due to the trade-off between attractive and repulsive couplings.

PubMed

Sathiyadevi, K; Karthiga, S; Chandrasekar, V K; Senthilkumar, D V; Lakshmanan, M

2017-04-01

Spontaneous symmetry breaking is an important phenomenon observed in various fields including physics and biology. In this connection, we here show that the trade-off between attractive and repulsive couplings can induce spontaneous symmetry breaking in a homogeneous system of coupled oscillators. With a simple model of a system of two coupled Stuart-Landau oscillators, we demonstrate how the tendency of attractive coupling in inducing in-phase synchronized (IPS) oscillations and the tendency of repulsive coupling in inducing out-of-phase synchronized oscillations compete with each other and give rise to symmetry breaking oscillatory states and interesting multistabilities. Further, we provide explicit expressions for synchronized and antisynchronized oscillatory states as well as the so called oscillation death (OD) state and study their stability. If the Hopf bifurcation parameter (λ) is greater than the natural frequency (ω) of the system, the attractive coupling favors the emergence of an antisymmetric OD state via a Hopf bifurcation whereas the repulsive coupling favors the emergence of a similar state through a saddle-node bifurcation. We show that an increase in the repulsive coupling not only destabilizes the IPS state but also facilitates the reentrance of the IPS state.

Discontinuous nature of the repulsive-to-attractive colloidal glass transition

PubMed Central

van de Laar, T.; Higler, R.; Schroën, K.; Sprakel, J.

2016-01-01

In purely repulsive colloidal systems a glass transition can be reached by increasing the particle volume fraction beyond a certain threshold. The resulting glassy state is governed by configurational cages which confine particles and restrict their motion. A colloidal glass may also be formed by inducing attractive interactions between the particles. When attraction is turned on in a repulsive colloidal glass a re-entrant solidification ensues. Initially, the repulsive glass melts as free volume in the system increases. As the attraction strength is increased further, this weakened configurational glass gives way to an attractive glass in which motion is hindered by the formation of physical bonds between neighboring particles. In this paper, we study the transition from repulsive-to-attractive glasses using three-dimensional imaging at the single-particle level. We show how the onset of cage weakening and bond formation is signalled by subtle changes in local structure. We then demonstrate the discontinuous nature of the solid-solid transition, which is marked by a critical onset at a threshold bonding energy. Finally, we highlight how the interplay between bonding and caging leads to complex and heterogeneous dynamics at the microscale. PMID:26940737

Discontinuous nature of the repulsive-to-attractive colloidal glass transition.

PubMed

van de Laar, T; Higler, R; Schroën, K; Sprakel, J

2016-03-04

In purely repulsive colloidal systems a glass transition can be reached by increasing the particle volume fraction beyond a certain threshold. The resulting glassy state is governed by configurational cages which confine particles and restrict their motion. A colloidal glass may also be formed by inducing attractive interactions between the particles. When attraction is turned on in a repulsive colloidal glass a re-entrant solidification ensues. Initially, the repulsive glass melts as free volume in the system increases. As the attraction strength is increased further, this weakened configurational glass gives way to an attractive glass in which motion is hindered by the formation of physical bonds between neighboring particles. In this paper, we study the transition from repulsive-to-attractive glasses using three-dimensional imaging at the single-particle level. We show how the onset of cage weakening and bond formation is signalled by subtle changes in local structure. We then demonstrate the discontinuous nature of the solid-solid transition, which is marked by a critical onset at a threshold bonding energy. Finally, we highlight how the interplay between bonding and caging leads to complex and heterogeneous dynamics at the microscale.

Condensates of p-wave pairs are exact solutions for rotating two-component Bose gases.

PubMed

Papenbrock, T; Reimann, S M; Kavoulakis, G M

2012-02-17

We derive exact analytical results for the wave functions and energies of harmonically trapped two-component Bose-Einstein condensates with weakly repulsive interactions under rotation. The isospin symmetric wave functions are universal and do not depend on the matrix elements of the two-body interaction. The comparison with the results from numerical diagonalization shows that the ground state and low-lying excitations consist of condensates of p-wave pairs for repulsive contact interactions, Coulomb interactions, and the repulsive interactions between aligned dipoles.

Singlet vs. triplet interelectronic repulsion in confined atoms

NASA Astrophysics Data System (ADS)

Sarsa, A.; Buendía, E.; Gálvez, F. J.; Katriel, J.

2018-06-01

Hund's multiplicity rule invariably holds for the ground configurations of few-electron atoms as well as those of multi-electron quantum dots. However, the ordering of the corresponding interelectronic repulsions exhibits a reversal in the former but not in the latter system, upon varying the system parameters. Here, we investigate the transition between these two types of behaviour by studying few-electron atoms confined in spherical cavities. "Counter-intuitive" ordering of the interelectronic repulsions is confirmed when the nuclear charge is low enough and the cavity radius is large enough.

Electrostatics of polymer translocation events in electrolyte solutions.

PubMed

Buyukdagli, Sahin; Ala-Nissila, T

2016-07-07

We develop an analytical theory that accounts for the image and surface charge interactions between a charged dielectric membrane and a DNA molecule translocating through the membrane. Translocation events through neutral carbon-based membranes are driven by a competition between the repulsive DNA-image-charge interactions and the attractive coupling between the DNA segments on the trans and the cis sides of the membrane. The latter effect is induced by the reduction of the coupling by the dielectric membrane. In strong salt solutions where the repulsive image-charge effects dominate the attractive trans-cis coupling, the DNA molecule encounters a translocation barrier of ≈10 kBT. In dilute electrolytes, the trans-cis coupling takes over image-charge forces and the membrane becomes a metastable attraction point that can trap translocating polymers over long time intervals. This mechanism can be used in translocation experiments in order to control DNA motion by tuning the salt concentration of the solution.

Experiment and modeling of paired effect on evacuation from a three-dimensional space

NASA Astrophysics Data System (ADS)

Jun, Hu; Huijun, Sun; Juan, Wei; Xiaodan, Chen; Lei, You; Musong, Gu

2014-10-01

A novel three-dimensional cellular automata evacuation model was proposed based on stairs factor for paired effect and variety velocities in pedestrian evacuation. In the model pedestrians' moving probability of target position at the next moment was defined based on distance profit and repulsive force profit, and evacuation strategy was elaborated in detail through analyzing variety velocities and repulsive phenomenon in moving process. At last, experiments with the simulation platform were conducted to study the relationships of evacuation time, average velocity and pedestrian velocity. The results showed that when the ratio of single pedestrian was higher in the system, the shortest route strategy was good for improving evacuation efficiency; in turn, if ratio of paired pedestrians was higher, it is good for improving evacuation efficiency to adopt strategy that avoided conflicts, and priority should be given to scattered evacuation.

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.

Effect of glycerol and dimethyl sulfoxide on the phase behavior of lysozyme: Theory and experiments

NASA Astrophysics Data System (ADS)

Gögelein, Christoph; Wagner, Dana; Cardinaux, Frédéric; Nägele, Gerhard; Egelhaaf, Stefan U.

2012-01-01

Salt, glycerol, and dimethyl sulfoxide (DMSO) are used to modify the properties of protein solutions. We experimentally determined the effect of these additives on the phase behavior of lysozyme solutions. Upon the addition of glycerol and DMSO, the fluid-solid transition and the gas-liquid coexistence curve (binodal) shift to lower temperatures and the gap between them increases. The experimentally observed trends are consistent with our theoretical predictions based on the thermodynamic perturbation theory and the Derjaguin-Landau-Verwey-Overbeek model for the lysozyme-lysozyme pair interactions. The values of the parameters describing the interactions, namely the refractive indices, dielectric constants, Hamaker constant and cut-off length, are extracted from literature or are experimentally determined by independent experiments, including static light scattering, to determine the second virial coefficient. We observe that both, glycerol and DMSO, render the potential more repulsive, while sodium chloride reduces the repulsion.

Repulsive Casimir effect from extra dimensions and Robin boundary conditions: From branes to pistons

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

Elizalde, E.; Odintsov, S. D.; Institucio Catalana de Recerca i Estudis Avanccats

2009-03-15

We evaluate the Casimir energy and force for a massive scalar field with general curvature coupling parameter, subject to Robin boundary conditions on two codimension-one parallel plates, located on a (D+1)-dimensional background spacetime with an arbitrary internal space. The most general case of different Robin coefficients on the two separate plates is considered. With independence of the geometry of the internal space, the Casimir forces are seen to be attractive for special cases of Dirichlet or Neumann boundary conditions on both plates and repulsive for Dirichlet boundary conditions on one plate and Neumann boundary conditions on the other. For Robinmore » boundary conditions, the Casimir forces can be either attractive or repulsive, depending on the Robin coefficients and the separation between the plates, what is actually remarkable and useful. Indeed, we demonstrate the existence of an equilibrium point for the interplate distance, which is stabilized due to the Casimir force, and show that stability is enhanced by the presence of the extra dimensions. Applications of these properties in braneworld models are discussed. Finally, the corresponding results are generalized to the geometry of a piston of arbitrary cross section.« less

Using Curved Crystals to Study Terrace-Width Distributions.

NASA Astrophysics Data System (ADS)

Einstein, Theodore L.

Recent experiments on curved crystals of noble and late transition metals (Ortega and Juurlink groups) have renewed interest in terrace width distributions (TWD) for vicinal surfaces. Thus, it is timely to discuss refinements of TWD analysis that are absent from the standard reviews. Rather than by Gaussians, TWDs are better described by the generalized Wigner surmise, with a power-law rise and a Gaussian decay, thereby including effects evident for weak step repulsion: skewness and peak shifts down from the mean spacing. Curved crystals allow analysis of several mean spacings with the same substrate, so that one can check the scaling with the mean width. This is important since such scaling confirms well-established theory. Failure to scale also can provide significant insights. Complicating factors can include step touching (local double-height steps), oscillatory step interactions mediated by metallic (but not topological) surface states, short-range corrections to the inverse-square step repulsion, and accounting for the offset between adjacent layers of almost all surfaces. We discuss how to deal with these issues. For in-plane misoriented steps there are formulas to describe the stiffness but not yet the strength of the elastic interstep repulsion. Supported in part by NSF-CHE 13-05892.

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

Structure and stability of charged colloid-nanoparticle mixtures

NASA Astrophysics Data System (ADS)

Weight, Braden M.; Denton, Alan R.

2018-03-01

Physical properties of colloidal materials can be modified by addition of nanoparticles. Within a model of like-charged mixtures of particles governed by effective electrostatic interactions, we explore the influence of charged nanoparticles on the structure and thermodynamic phase stability of charge-stabilized colloidal suspensions. Focusing on salt-free mixtures of particles of high size and charge asymmetry, interacting via repulsive Yukawa effective pair potentials, we perform molecular dynamics simulations and compute radial distribution functions and static structure factors. Analysis of these structural properties indicates that increasing the charge and concentration of nanoparticles progressively weakens correlations between charged colloids. We show that addition of charged nanoparticles to a suspension of like-charged colloids can induce a colloidal crystal to melt and can facilitate aggregation of a fluid suspension due to attractive van der Waals interactions. We attribute the destabilizing influence of charged nanoparticles to enhanced screening of electrostatic interactions, which weakens repulsion between charged colloids. This interpretation is consistent with recent predictions of an effective interaction theory of charged colloid-nanoparticle mixtures.

Quasiparticle-continuum level repulsion in a quantum magnet

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

Plumb, K. W.; Hwang, Kyusung; Qiu, Y.

2015-11-30

When the energy eigenvalues of two coupled quantum states approach each other in a certain parameter space, their energy levels repel each other and level crossing is avoided. Such level repulsion, or avoided level crossing, is commonly used to describe the dispersion relation of quasiparticles in solids. But, little is known about the level repulsion when more than two quasiparticles are present; for example, in a strongly interacting quantum system where a quasiparticle can spontaneously decay into a many-particle continuum. Here we show that even in this case level repulsion exists between a long-lived quasiparticle state and a continuum. Here,more » we observe a renormalization of the quasiparticle dispersion relation due to the presence of the continuum of multi-quasiparticle states, in our fine-resolution neutron spectroscopy study of magnetic quasiparticles in the frustrated quantum magnet BiCu 2PO 6.« less

Religion, Repulsion, and Reaction Formation: Transforming Repellent Attractions and Repulsions.

PubMed

Cohen, Dov; Kim, Emily; Hudson, Nathan W

2017-06-12

Protestants were more likely than non-Protestants to demonstrate phenomena consistent with the use of reaction formation. Lab experiments showed that when manipulations were designed to produce taboo attractions (to unconventional sexual practices), Protestants instead showed greater repulsion. When implicitly conditioned to produce taboo repulsions (to African Americans), Protestants instead showed greater attraction. Supportive evidence from other studies came from clinicians' judgments, defense mechanism inventories, and a survey of respondent attitudes. Other work showed that Protestants who diminished and displaced threatening affect were more likely to sublimate this affect into creative activities; the present work showed that Protestants who do not or cannot diminish or displace such threatening affect instead reverse it. Traditional individual difference variables showed little ability to predict reaction formation, suggesting that the observed processes go beyond what we normally study when we talk about self-control. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

Emergence of amplitude death scenario in a network of oscillators under repulsive delay interaction

NASA Astrophysics Data System (ADS)

Bera, Bidesh K.; Hens, Chittaranjan; Ghosh, Dibakar

2016-07-01

We report the existence of amplitude death in a network of identical oscillators under repulsive mean coupling. Amplitude death appears in a globally coupled network of identical oscillators with instantaneous repulsive mean coupling only when the number of oscillators is more than two. We further investigate that, amplitude death may emerge even in two coupled oscillators as well as network of oscillators if we introduce delay time in the repulsive mean coupling. We have analytically derived the region of amplitude death island and find out how strength of delay controls the death regime in two coupled or a large network of coupled oscillators. We have verified our results on network of delayed Mackey-Glass systems where parameters are set in hyperchaotic regime. We have also tested our coupling approach in two paradigmatic limit cycle oscillators: Stuart-Landau and Van der Pol oscillators.

On the Klein–Gordon oscillator subject to a Coulomb-type potential

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

Bakke, K., E-mail: kbakke@fisica.ufpb.br; Furtado, C., E-mail: furtado@fisica.ufpb.br

2015-04-15

By introducing the scalar potential as modification in the mass term of the Klein–Gordon equation, the influence of a Coulomb-type potential on the Klein–Gordon oscillator is investigated. Relativistic bound states solutions are achieved to both attractive and repulsive Coulomb-type potentials and the arising of a quantum effect characterized by the dependence of angular frequency of the Klein–Gordon oscillator on the quantum numbers of the system is shown. - Highlights: • Interaction between the Klein–Gordon oscillator and a modified mass term. • Relativistic bound states for both attractive and repulsive Coulomb-type potentials. • Dependence of the Klein–Gordon oscillator frequency on themore » quantum numbers. • Relativistic analogue of a position-dependent mass system.« less

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

A Bayesian Model of the Uncanny Valley Effect for Explaining the Effects of Therapeutic Robots in Autism Spectrum Disorder

PubMed Central

Ueyama, Yuki

2015-01-01

One of the core features of autism spectrum disorder (ASD) is impaired reciprocal social interaction, especially in processing emotional information. Social robots are used to encourage children with ASD to take the initiative and to interact with the robotic tools to stimulate emotional responses. However, the existing evidence is limited by poor trial designs. The purpose of this study was to provide computational evidence in support of robot-assisted therapy for children with ASD. We thus propose an emotional model of ASD that adapts a Bayesian model of the uncanny valley effect, which holds that a human-looking robot can provoke repulsion and sensations of eeriness. Based on the unique emotional responses of children with ASD to the robots, we postulate that ASD induces a unique emotional response curve, more like a cliff than a valley. Thus, we performed numerical simulations of robot-assisted therapy to evaluate its effects. The results showed that, although a stimulus fell into the uncanny valley in the typical condition, it was effective at avoiding the uncanny cliff in the ASD condition. Consequently, individuals with ASD may find it more comfortable, and may modify their emotional response, if the robots look like deformed humans, even if they appear “creepy” to typical individuals. Therefore, we suggest that our model explains the effects of robot-assisted therapy in children with ASD and that human-looking robots may have potential advantages for improving social interactions in ASD. PMID:26389805

Competition between excluded-volume and electrostatic interactions for nanogel swelling: effects of the counterion valence and nanogel charge.

PubMed

Adroher-Benítez, Irene; Martín-Molina, Alberto; Ahualli, Silvia; Quesada-Pérez, Manuel; Odriozola, Gerardo; Moncho-Jordá, Arturo

2017-03-01

In this work the equilibrium distribution of ions around a thermo-responsive charged nanogel particle in an electrolyte aqueous suspension is explored using coarse-grained Monte Carlo computer simulations and the Ornstein-Zernike integral equation theory. We explicitly consider the ionic size in both methods and study the interplay between electrostatic and excluded-volume effects for swollen and shrunken nanogels, monovalent and trivalent counterions, and for two different nanogel charges. We find good quantitative agreement between the ionic density profiles obtained using both methods when the excluded repulsive force exerted by the cross-linked polymer network is taken into account. For the shrunken conformation, the electrostatic repulsion between the charged groups provokes a heterogeneous polymer density profile, leading to a nanogel structure with an internal low density hole surrounded by a dense corona. The results show that the excluded-volume repulsion strongly hinders the ion permeation for shrunken nanogels, where volume exclusion is able to significantly reduce the concentration of counterions in the more dense regions of the nanogel. In general, we demonstrate that the thermosensitive behaviour of nanogels, as well as their internal structure, is strongly influenced by the valence of the counterions and also by the charge of the particles. On the one hand, an increase of the counterion valence moves the swelling transition to lower temperatures, and induces a major structuring of the charged monomers into internal and external layers around the crown for shrunken nanogels. On the other hand, increasing the particle charge shifts the swelling curve to larger values of the effective radius of the nanogel.

Attraction between like-charged monovalent ions.

PubMed

Zangi, Ronen

2012-05-14

Ions with like-charges repel each other with a magnitude given by the Coulomb law. The repulsion is also known to persist in aqueous solutions albeit factored by the medium's dielectric constant. In this paper, we report results from molecular dynamics simulations of alkali halides salt solutions indicating an effective attraction between some of the like-charged monovalent ions. The attraction is observed between anions, as well as between cations, leading to the formation of dimers with lifetimes on the order of few picoseconds. Two mechanisms have been identified to drive this counterintuitive attraction. The first is exhibited by high-charge density ions, such as fluoride, at low salt concentrations, yielding effective attractions with magnitude up to the order of 1-2 kT. In this case, the stronger local electric field generated when the two ions are in contact augments the alignment of neighboring waters toward the ions. This results in a gain of substantial favorable ion-water interaction energy. For fluorides, this interaction constitutes the major change among the different energy components compensating for the anion-anion repulsion, and therefore, rendering like-charge association possible. The second mechanism involves mediation by counterions, the attractions increase with salt concentration and are characterized by small magnitudes. In particular, clusters of ion triplets, in which a counterion is either bridging the two like-charged ions or is paired to only one of them, are formed. Although these two mechanisms may not yield net attractions in many cases, they might still be operational and significant, explaining effective repulsions between like-charged ions with magnitudes much smaller than expected based on continuum electrostatics.

Dynamical generation of a repulsive vector contribution to the quark pressure

NASA Astrophysics Data System (ADS)

Restrepo, Tulio E.; Macias, Juan Camilo; Pinto, Marcus Benghi; Ferrari, Gabriel N.

2015-03-01

Lattice QCD results for the coefficient c2 appearing in the Taylor expansion of the pressure show that this quantity increases with the temperature towards the Stefan-Boltzmann limit. On the other hand, model approximations predict that when a vector repulsion, parametrized by GV, is present this coefficient reaches a maximum just after Tc and then deviates from the lattice predictions. Recently, this discrepancy has been used as a guide to constrain the (presently unknown) value of GV within the framework of effective models at large Nc (LN). In the present investigation we show that, due to finite Nc effects, c2 may also develop a maximum even when GV=0 since a vector repulsive term can be dynamically generated by exchange-type radiative corrections. Here we apply the optimized perturbation theory (OPT) method to the two-flavor Polyakov-Nambu-Jona-Lasinio model (at GV=0 ) and compare the results with those furnished by lattice simulations and by the LN approximation at GV=0 and also at GV≠0 . The OPT numerical results for c2 are impressively accurate for T ≲1.2 Tc but, as expected, they predict that this quantity develops a maximum at high T . After identifying the mathematical origin of this extremum we argue that such a discrepant behavior may naturally arise within this type of effective quark theories (at GV=0 ) whenever the first 1 /Nc corrections are taken into account. We then interpret this hypothesis as an indication that beyond the large-Nc limit the correct high-temperature (perturbative) behavior of c2 will be faithfully described by effective models only if they also mimic the asymptotic freedom phenomenon.

In vitro assessment of fragmentation and repulsion of handheld lithotripsie devices

NASA Astrophysics Data System (ADS)

Sroka, Ronald; Pongratz, Thomas; Crameri, Giovanni; Haseke, Nicolas; Bader, Markus; Khoder, Wael

2013-03-01

Introduction: Different laser-systems are currently used for stone fragmentation in the upper urinary tract. The aim of our study was to evaluate probe velocity and displacement, retropulsion and fragmentation characteristics two novel devices the electromechanically driven EMS LithoBreaker® (EMS Medical), and of the CO2 cartridge driven LMA StoneBreaker® (Cook Urological) in vitro test models.Testing of the LithoBreaker® included additionally two different cushion guides (harder, softer) to assess the effect of the damper properties on the impulse characteristics. Patients and methods: Maximum probe velocities and displacements were measured using high-speed photography at a resolution of 100.000 frames per second. Repulsion testing was conducted through a 7.5 Fr ureteroscope in an underwater set-up. The probes were projected against a non-frangible led mass placed in a 15 Fr horizontally mounted silicone tube as an in-vitro model of the ureter. Repulsion was determined by measuring the distance the lead mass (0.98g) was displaced. Fragmentation efficiency was assessed by measuring the number of single shots required to break Bego Stone phantoms hard (15:3) and soft (15:6) with an average size of 7.5 mm x 5.5 mm placed on a metal mesh (edge length 3.15mm) into < 3 mm fragments. Mean and standard deviation were computed for all groups and statistical analysis was performed (student's t-test). Results: The StoneBreaker® yielded the highest velocity of 22.0 +/- 1.9 m/sec. followed by the LithoBreaker® assembled with the hard cushion guide of 14.2 +/- 0.5 m/sec and the soft probe guide of 11.5 +/-0.5 m/sec. accordingly. The maximum probe displacement for the StoneBreaker® was 1.04 mm and for the LithoBreaker® 0.9 mm and 1.1 mm (hard versus soft cushion guide). Repulsion produced using the 1mm probes showed no statistical differences between the devices. Using the 2mm probes, the hardness of the damper used significantly changed the repulsion behaviour of the LithoBreaker®. Using the 1mm probe, the amount of single shots for fragmentation of soft Bego Stones was significantly higher for the LithoBreaker® with soft cushion guide: mean 31.5 +/- 11.31 and hard cushion guide: mean 21.5 +/- 5.29 compared to the StoneBreaker®: mean 11.2 +/- 2.65. Fragmentation efficiency for the hard Bego Stones showed similar statistically significant results. Conclusion: The electromechanic LithoBreaker® and the pneumatic Stonebreaker® were shown to be effective in cracking stone phantoms with relatively low number of pulses. Fragmentation characteristics improved substantially with the higher hardness of the cushion support higher velocity equals higher fragmentation performance of the LithoBreaker®. Repulsion produced were at comparable levels. More testing is required to more detailed information on impulse frequency and capacity for stone clearance time to be used in clinical practice.

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.

Role of Hydrophobic/Aromatic Residues on the Stability of Double-Wall β-Sheet Structures Formed by a Triblock Peptide.

PubMed

Ozgur, Beytullah; Sayar, Mehmet

2017-04-27

Bioinspired self-assembling peptides serve as powerful building blocks in the manufacturing of nanomaterials with tailored features. Because of their ease of synthesis, biocompatibility, and tunable activity, this emerging branch of biomolecules has become very popular. The triblock peptide architecture designed by the Hartgerink group is a versatile system that allows control over its assembly and has been shown to demonstrate tunable bioactivity. Three main forces, Coulomb repulsion, hydrogen bonding and hydrophobicity act together to guide the triblock peptides' assembly into one-dimensional objects and hydrogels. It was shown previously that both the nanofiber morphology (e.g., intersheet spacing, formation of antiparallel/parallel β-sheets) and hydrogel rheology strictly depend on the choice of the core residue where the triblock peptide fibers with aromatic cores in general form shorter fibers and yield poor hydrogels with respect to the ones with aliphatic cores. However, an elaborate understanding of the molecular reasons behind these changes remained unclear. In this study, by using carefully designed computer based free energy calculations, we analyzed the influence of the core residue on the formation of double-wall fibers and single-wall β-sheets. Our results demonstrate that the aromatic substitution impairs the fiber cores and this impairment is mainly associated with a reduced hydrophobic character of the aromatic side chains. Such weakening is most obvious in tryptophan containing peptides where the fiber core absorbs a significant amount of water. We also show that the ability of tyrosine to form side chain hydrogen bonds plays an indispensable role in the fiber stability. As opposed to the impairment of the fiber cores, single-wall β-sheets with aromatic faces become more stable compared to the ones with aliphatic faces suggesting that the choice of the core residue can also affect the underlying assembly mechanism. We also provide an in-depth comparison of competing structures (zero-dimensional aggregates, short and long fibers) in the triblock peptides' assembly and show that by adjusting the length of the terminal blocks, the fiber growth can be turned on or off while keeping the nanofiber morphology intact.

Tiam–Rac signaling mediates trans-endocytosis of ephrin receptor EphB2 and is important for cell repulsion

PubMed Central

2016-01-01

Ephrin receptors interact with membrane-bound ephrin ligands to regulate contact-mediated attraction or repulsion between opposing cells, thereby influencing tissue morphogenesis. Cell repulsion requires bidirectional trans-endocytosis of clustered Eph–ephrin complexes at cell interfaces, but the mechanisms underlying this process are poorly understood. Here, we identified an actin-regulating pathway allowing ephrinB+ cells to trans-endocytose EphB receptors from opposing cells. Live imaging revealed Rac-dependent F-actin enrichment at sites of EphB2 internalization, but not during vesicle trafficking. Systematic depletion of Rho family GTPases and their regulatory proteins identified the Rac subfamily and the Rac-specific guanine nucleotide exchange factor Tiam2 as key components of EphB2 trans-endocytosis, a pathway previously implicated in Eph forward signaling, in which ephrins act as in trans ligands of Eph receptors. However, unlike in Eph signaling, this pathway is not required for uptake of soluble ligands in ephrinB+ cells. We also show that this pathway is required for EphB2-stimulated contact repulsion. These results support the existence of a conserved pathway for EphB trans-endocytosis that removes the physical tether between cells, thereby enabling cell repulsion. PMID:27597758

Spontaneous symmetry breaking in vortex systems with two repulsive lengthscales.

PubMed

Curran, P J; Desoky, W M; Milosević, M V; Chaves, A; Laloë, J-B; Moodera, J S; Bending, S J

2015-10-23

Scanning Hall probe microscopy (SHPM) has been used to study vortex structures in thin epitaxial films of the superconductor MgB2. Unusual vortex patterns observed in MgB2 single crystals have previously been attributed to a competition between short-range repulsive and long-range attractive vortex-vortex interactions in this two band superconductor; the type 1.5 superconductivity scenario. Our films have much higher levels of disorder than bulk single crystals and therefore both superconducting condensates are expected to be pushed deep into the type 2 regime with purely repulsive vortex interactions. We observe broken symmetry vortex patterns at low fields in all samples after field-cooling from above Tc. These are consistent with those seen in systems with competing repulsions on disparate length scales, and remarkably similar structures are reproduced in dirty two band Ginzburg-Landau calculations, where the simulation parameters have been defined by experimental observations. This suggests that in our dirty MgB2 films, the symmetry of the vortex structures is broken by the presence of vortex repulsions with two different lengthscales, originating from the two distinct superconducting condensates. This represents an entirely new mechanism for spontaneous symmetry breaking in systems of superconducting vortices, with important implications for pinning phenomena and high current density applications.

Can Coulomb repulsion for charged particle beams be overcome?

NASA Astrophysics Data System (ADS)

Retsky, Michael W.

2004-01-01

Mutual repulsion of discrete charged particles or Coulomb repulsion is widely considered to be an ultimate hard limit in charged particle optics. It prevents the ability to finely focus high current beams into a small spots at large distances from the defining apertures. A classic example is the 1970s era "Star Wars" study of an electron beam directed energy weapon as an orbiting antiballistic missile device. After much analysis, it was considered physically impossible to focus a 1000-amp 1-GeV beam into a 1-cm diameter spot 1000-km from the beam generator. The main reason was that a 1-cm diameter beam would spread to 5-m diameter at 1000-km due to Coulomb repulsion. Since this could not be overcome, the idea was abandoned. But is this true? What if the rays were reversed? That is, start with a 5-m beam converging slightly with the same nonuniform angular and energy distribution as the electrons from the original problem were spreading at 1000-km distance. Could Coulomb repulsion be overcome? Looking at the terms in computational studies, some are reversible while others are not. Since the nonreversible terms should be small, it might be possible to construct an electron beam directed energy weapon.

Dissecting repulsion linkage in the dwarfing gene Dw3 region for sorghum plant height provides insights into heterosis.

PubMed

Li, Xin; Li, Xianran; Fridman, Eyal; Tesso, Tesfaye T; Yu, Jianming

2015-09-22

Heterosis is a main contributor to yield increase in many crop species. Different mechanisms have been proposed for heterosis: dominance, overdominance, epistasis, epigenetics, and protein metabolite changes. However, only limited examples of molecular dissection and validation of these mechanisms are available. Here, we present an example of discovery and validation of heterosis generated by a combination of repulsion linkage and dominance. Using a recombinant inbred line population, a separate quantitative trait locus (QTL) for plant height (qHT7.1) was identified near the genomic region harboring the known auxin transporter Dw3 gene. With two loci having repulsion linkage between two inbreds, heterosis in the hybrid can appear as a single locus with an overdominance mode of inheritance (i.e., pseudo-overdominance). Individually, alleles conferring taller plant height exhibited complete dominance over alleles conferring shorter height. Detailed analyses of different height components demonstrated that qHT7.1 affects both the upper and lower parts of the plant, whereas Dw3 affects only the part below the flag leaf. Computer simulations show that repulsion linkage could influence QTL detection and estimation of effect in segregating populations. Guided by findings in linkage mapping, a genome-wide association study of plant height with a sorghum diversity panel pinpointed genomic regions underlying the trait variation, including Dw1, Dw2, Dw3, Dw4, and qHT7.1. Multilocus mixed model analysis confirmed the advantage of complex trait dissection using an integrated approach. Besides identifying a specific genetic example of heterosis, our research indicated that integrated molecular dissection of complex traits in different population types can enable plant breeders to fine tune the breeding process for crop production.

Polymers with nearest- and next nearest-neighbor interactions on the Husimi lattice

NASA Astrophysics Data System (ADS)

Oliveira, Tiago J.

2016-04-01

The exact grand-canonical solution of a generalized interacting self-avoid walk (ISAW) model, placed on a Husimi lattice built with squares, is presented. In this model, beyond the traditional interaction {ω }1={{{e}}}{ɛ 1/{k}BT} between (nonconsecutive) monomers on nearest-neighbor (NN) sites, an additional energy {ɛ }2 is associated to next-NN (NNN) monomers. Three definitions of NNN sites/interactions are considered, where each monomer can have, effectively, at most two, four, or six NNN monomers on the Husimi lattice. The phase diagrams found in all cases have (qualitatively) the same thermodynamic properties: a non-polymerized (NP) and a polymerized (P) phase separated by a critical and a coexistence surface that meet at a tricritical (θ-) line. This θ-line is found even when one of the interactions is repulsive, existing for {ω }1 in the range [0,∞ ), i.e., for {ɛ }1/{k}BT in the range [-∞ ,∞ ). Thus, counterintuitively, a θ-point exists even for an infinite repulsion between NN monomers ({ω }1=0), being associated to a coil-‘soft globule’ transition. In the limit of an infinite repulsive force between NNN monomers, however, the coil-globule transition disappears, and only NP-P continuous transition is observed. This particular case, with {ω }2=0, is also solved exactly on the square lattice, using a transfer matrix calculation where a discontinuous NP-P transition is found. For attractive and repulsive forces between NN and NNN monomers, respectively, the model becomes quite similar to the semiflexible-ISAW one, whose crystalline phase is not observed here, as a consequence of the frustration due to competing NN and NNN forces. The mapping of the phase diagrams in canonical ones is discussed and compared with recent results from Monte Carlo simulations on the square lattice.

Two-component fluid membranes near repulsive walls: Linearized hydrodynamics of equilibrium and nonequilibrium states.

PubMed

Sankararaman, Sumithra; Menon, Gautam I; Sunil Kumar, P B

2002-09-01

We study the linearized hydrodynamics of a two-component fluid membrane near a repulsive wall, using a model that incorporates curvature-concentration coupling as well as hydrodynamic interactions. This model is a simplified version of a recently proposed one [J.-B. Manneville et al., Phys. Rev. E 64, 021908 (2001)] for nonequilibrium force centers embedded in fluid membranes, such as light-activated bacteriorhodopsin pumps incorporated in phospholipid egg phosphatidyl choline (EPC) bilayers. The pump-membrane system is modeled as an impermeable, two-component bilayer fluid membrane in the presence of an ambient solvent, in which one component, representing active pumps, is described in terms of force dipoles displaced with respect to the bilayer midpoint. We first discuss the case in which such pumps are rendered inactive, computing the mode structure in the bulk as well as the modification of hydrodynamic properties by the presence of a nearby wall. These results should apply, more generally, to equilibrium fluid membranes comprised of two components, in which the effects of curvature-concentration coupling are significant, above the threshold for phase separation. We then discuss the fluctuations and mode structure in the steady state of active two-component membranes near a repulsive wall. We find that proximity to the wall smoothens membrane height fluctuations in the stable regime, resulting in a logarithmic scaling of the roughness even for initially tensionless membranes. This explicitly nonequilibrium result is a consequence of the incorporation of curvature-concentration coupling in our hydrodynamic treatment. This result also indicates that earlier scaling arguments which obtained an increase in the roughness of active membranes near repulsive walls upon neglecting the role played by such couplings may need to be reevaluated.

Ultracold fermions in a one-dimensional bipartite optical lattice: Metal-insulator transitions driven by shaking

NASA Astrophysics Data System (ADS)

Di Liberto, M.; Malpetti, D.; Japaridze, G. I.; Morais Smith, C.

2014-08-01

We theoretically investigate the behavior of a system of fermionic atoms loaded in a bipartite one-dimensional optical lattice that is under the action of an external time-periodic driving force. By using Floquet theory, an effective model is derived. The bare hopping coefficients are renormalized by zeroth-order Bessel functions of the first kind with different arguments for the nearest-neighbor and next-nearest-neighbor hopping. The insulating behavior characterizing the system at half filling in the absence of driving is dynamically suppressed, and for particular values of the driving parameter the system becomes either a standard metal or an unconventional metal with four Fermi points. The existence of the four-Fermi-point metal relies on the fact that, as a consequence of the shaking procedure, the next-nearest-neighbor hopping coefficients become significant compared to the nearest-neighbor ones. We use the bosonization technique to investigate the effect of on-site Hubbard interactions on the four-Fermi-point metal-insulator phase transition. Attractive interactions are expected to enlarge the regime of parameters where the unconventional metallic phase arises, whereas repulsive interactions reduce it. This metallic phase is known to be a Luther-Emery liquid (spin-gapped metal) for both repulsive and attractive interactions, contrary to the usual Hubbard model, which exhibits a Mott-insulator phase for repulsive interactions. Ultracold fermions in driven one-dimensional bipartite optical lattices provide an interesting platform for the realization of this long-studied four-Fermi-point unconventional metal.

Nano-colloid electrophoretic transport: Fully explicit modelling via dissipative particle dynamics

NASA Astrophysics Data System (ADS)

Hassanzadeh Afrouzi, Hamid; Farhadi, Mousa; Sedighi, Kurosh; Moshfegh, Abouzar

2018-02-01

In present study, a novel fully explicit approach using dissipative particle dynamics (DPD) method is introduced for modelling electrophoretic transport of nano-colloids in an electrolyte solution. Slater type charge smearing function included in 3D Ewald summation method is employed to treat electrostatic interaction. Moreover, capability of different thermostats are challenged to control the system temperature and study the dynamic response of colloidal electrophoretic mobility under practical ranges of external electric field in nano scale application (0.072 < E < 0.361 v / nm) covering non-linear response regime, and ionic salt concentration (0.049 < SC < 0.69 [M]) covering weak to strong Debye screening of the colloid. The effect of different colloidal repulsions are then studied on temperature, reduced mobility and zeta potential which is computed based on charge distribution within the spherical colloidal EDL. System temperature and electrophoretic mobility both show a direct and inverse relationship respectively with electric field and colloidal repulsion. Mobility declining with colloidal repulsion reaches a plateau which is a relatively constant value at each electrolyte salinity for Aii > 600 in DPD units regardless of electric field intensity. Nosé-Hoover-Lowe-Andersen and Lowe-Andersen thermostats are found to function more effectively under high electric fields (E > 0.145 [ v / nm ]) while thermal equilibrium is maintained. Reasonable agreements are achieved by benchmarking the radial distribution function with available electrolyte structure modellings, as well as comparing reduced mobility against conventional Smoluchowski and Hückel theories, and numerical solution of Poisson-Boltzmann equation.

Random pinning elucidates the nature of melting transition in two-dimensional core-softened potential system

NASA Astrophysics Data System (ADS)

Tsiok, E. N.; Fomin, Y. D.; Ryzhov, V. N.

2018-01-01

Despite about forty years of investigations, the nature of the melting transition in two dimensions is not completely clear. In the framework of the most popular Berezinskii-Kosterlitz-Thouless-Halperin-Nelson-Young (BKTHNY) theory, 2D systems melt through two continuous Berezinskii-Kosterlitz-Thouless (BKT) transitions with intermediate hexatic phase. The conventional first-order transition is also possible. On the other hand, recently on the basis of computer simulations the new melting scenario was proposed with continuous BKT type solid-hexatic transition and first order hexatic-liquid transition. However, in the simulations the hexatic phase is extremely narrow that makes its study difficult. In the present paper, we propose to apply the random pinning to investigate the hexatic phase in more detail. The results of molecular dynamics simulations of two dimensional system having core-softened potentials with narrow repulsive step which is similar to the soft disk system are outlined. The system has a small fraction of pinned particles giving quenched disorder. Random pinning widens the hexatic phase without changing the melting scenario and gives the possibility to study the behavior of the diffusivity and order parameters in the vicinity of the melting transition and inside the hexatic phase.

Study of long-range orders of hard-core bosons coupled to cooperative normal modes in two-dimensional lattices

NASA Astrophysics Data System (ADS)

Ghosh, A.; Yarlagadda, S.

2017-09-01

Understanding the microscopic mechanism of coexisting long-range orders (such as lattice supersolidity) in strongly correlated systems is a subject of immense interest. We study the possible manifestations of long-range orders, including lattice-supersolid phases with differently broken symmetry, in a two-dimensional square lattice system of hard-core bosons (HCBs) coupled to archetypal cooperative/coherent normal-mode distortions such as those in perovskites. At strong HCB-phonon coupling, using a duality transformation to map the strong-coupling problem to a weak-coupling one, we obtain an effective Hamiltonian involving nearest-neighbor, next-nearest-neighbor, and next-to-next-nearest-neighbor hoppings and repulsions. Using stochastic series expansion quantum Monte Carlo, we construct the phase diagram of the system. As coupling strength is increased, we find that the system undergoes a first-order quantum phase transition from a superfluid to a checkerboard solid at half-filling and from a superfluid to a diagonal striped solid [with crystalline ordering wave vector Q ⃗=(2 π /3 ,2 π /3 ) or (2 π /3 ,4 π /3 )] at one-third filling without showing any evidence of supersolidity. On tuning the system away from these commensurate fillings, checkerboard supersolid is generated near half-filling whereas a rare diagonal striped supersolid is realized near one-third filling. Interestingly, there is an asymmetry in the extent of supersolidity about one-third filling. Within our framework, we also provide an explanation for the observed checkerboard and stripe formations in La2 -xSrxNiO4 at x =1 /2 and x =1 /3 .

Diffusion, subdiffusion, and localization of active colloids in random post lattices

NASA Astrophysics Data System (ADS)

Morin, Alexandre; Lopes Cardozo, David; Chikkadi, Vijayakumar; Bartolo, Denis

2017-10-01

Combining experiments and theory, we address the dynamics of self-propelled particles in crowded environments. We first demonstrate that motile colloids cruising at constant speed through random lattices undergo a smooth transition from diffusive to subdiffusive to localized dynamics upon increasing the obstacle density. We then elucidate the nature of these transitions by performing extensive simulations constructed from a detailed analysis of the colloid-obstacle interactions. We evidence that repulsion at a distance and hard-core interactions both contribute to slowing down the long-time diffusion of the colloids. In contrast, the localization transition stems solely from excluded-volume interactions and occurs at the void-percolation threshold. Within this critical scenario, equivalent to that of the random Lorentz gas, genuine asymptotic subdiffusion is found only at the critical density where the motile particles explore a fractal maze.

Cooperativity of self-organized Brownian motors pulling on soft cargoes.

PubMed

Orlandi, Javier G; Blanch-Mercader, Carles; Brugués, Jan; Casademunt, Jaume

2010-12-01

We study the cooperative dynamics of Brownian motors moving along a one-dimensional track when an external load is applied to the leading motor, mimicking molecular motors pulling on membrane-bound cargoes in intracellular traffic. Due to the asymmetric loading, self-organized motor clusters form spontaneously. We model the motors with a two-state noise-driven ratchet formulation and study analytically and numerically the collective velocity-force and efficiency-force curves resulting from mutual interactions, mostly hard-core repulsion and weak (nonbinding) attraction. We analyze different parameter regimes including the limits of weak noise, mean-field behavior, rigid coupling, and large numbers of motors, for the different interactions. We present a general framework to classify and quantify cooperativity. We show that asymmetric loading leads generically to enhanced cooperativity beyond the simple superposition of the effects of individual motors. For weakly attracting interactions, the cooperativity is mostly enhanced, including highly coordinated motion of motors and complex nonmonotonic velocity-force curves, leading to self-regulated clusters. The dynamical scenario is enriched by resonances associated to commensurability of different length scales. Large clusters exhibit synchronized dynamics and bidirectional motion. Biological implications are discussed.

Atomic resolution chemical bond analysis of oxygen in La2CuO4

NASA Astrophysics Data System (ADS)

Haruta, M.; Nagai, T.; Lugg, N. R.; Neish, M. J.; Nagao, M.; Kurashima, K.; Allen, L. J.; Mizoguchi, T.; Kimoto, K.

2013-08-01

The distorted CuO6 octahedron in La2CuO4 was studied using aberration-corrected scanning transmission electron microscopy at atomic resolution. The near-edge structure in the oxygen K-edge electron energy-loss spectrum was recorded as a function of the position of the electron probe. After background subtraction, the measured spectrum image was processed using a recently developed inversion process to remove the mixing of signals on the atomic columns due to elastic and thermal scattering. The spectra were then compared with first-principles band structure calculations based on the local-density approximation plus on-site Coulomb repulsion (LDA + U) approach. In this article, we describe in detail not only anisotropic chemical bonding of the oxygen 2p state with the Cu 3d state but also with the Cu 4p and La 5d/4f states. Furthermore, it was found that buckling of the CuO2 plane was also detectable at the atomic resolution oxygen K-edge. Lastly, it was found that the effects of core-hole in the O K-edge were strongly dependent on the nature of the local chemical bonding, in particular, whether it is ionic or covalent.

Cooperativity of self-organized Brownian motors pulling on soft cargoes

NASA Astrophysics Data System (ADS)

Orlandi, Javier G.; Blanch-Mercader, Carles; Brugués, Jan; Casademunt, Jaume

2010-12-01

We study the cooperative dynamics of Brownian motors moving along a one-dimensional track when an external load is applied to the leading motor, mimicking molecular motors pulling on membrane-bound cargoes in intracellular traffic. Due to the asymmetric loading, self-organized motor clusters form spontaneously. We model the motors with a two-state noise-driven ratchet formulation and study analytically and numerically the collective velocity-force and efficiency-force curves resulting from mutual interactions, mostly hard-core repulsion and weak (nonbinding) attraction. We analyze different parameter regimes including the limits of weak noise, mean-field behavior, rigid coupling, and large numbers of motors, for the different interactions. We present a general framework to classify and quantify cooperativity. We show that asymmetric loading leads generically to enhanced cooperativity beyond the simple superposition of the effects of individual motors. For weakly attracting interactions, the cooperativity is mostly enhanced, including highly coordinated motion of motors and complex nonmonotonic velocity-force curves, leading to self-regulated clusters. The dynamical scenario is enriched by resonances associated to commensurability of different length scales. Large clusters exhibit synchronized dynamics and bidirectional motion. Biological implications are discussed.

Analysis of the physical atomic forces between noble gas atoms, alkali ions and halogen ions

NASA Technical Reports Server (NTRS)

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

1986-01-01

The physical forces between atoms and molecules are important in a number of processes of practical importance, including line broadening in radiative processes, gas and crystal properties, adhesion, and thin films. The components of the physical forces between noble gas atoms, alkali ions, and halogen ions are analyzed and a data base for the dispersion forces is developed from the literature based on evaluations with the harmonic oscillator dispersion model for higher order coefficients. The Zener model of the repulsive core is used in the context of the recent asymptotic wave functions of Handler and Smith; and an effective ionization potential within the Handler and Smith wave functions is defined to analyze the two body potential data of Waldman and Gordon, the alkali-halide molecular data, and the noble gas crystal and salt crystal data. A satisfactory global fit to this molecular and crystal data is then reproduced by the model to within several percent. Surface potentials are evaluated for noble gas atoms on noble gas and salt crystal surfaces with surface tension neglected. Within this context, the noble gas surface potentials on noble gas and salt crystals are considered to be accurate to within several percent.

A single of MR sponge tactile sensor design for medical applications

NASA Astrophysics Data System (ADS)

Cha, Seung-Woo; Kang, Seok-Rae; Hwang, Yong-Hoon; Choi, Seung-Bok

2017-04-01

Recently, it is very popular in medical field to adopt robot surgery such as robot-assisted minimally invasive surgery (RMIS). However, there are some problems in the robot surgery. It is very hard to get the touch feeling of the organs during the surgical operation because the surgeons cannot touch and feel repulsive force from the organs directly. So, this work proposes a squeeze mode of single magneto-rheological (MR) sponge to realize viscoelastic property of human organs or skins and undertake a theoretical analysis of MR sponge. In addition, its effectiveness is verified through experimental tests. The similarity between MR sponge and real organs is identified and desired repulsive force of each organs can be achieved by proper selection of MR sponge cell associated with controlled input current.

Study on a kind of ϕ-Laplacian Liénard equation with attractive and repulsive singularities.

PubMed

Xin, Yun; Cheng, Zhibo

2017-01-01

In this paper, by application of the Manasevich-Mawhin continuation theorem, we investigate the existence of a positive periodic solution for a kind of ϕ -Laplacian singular Liénard equation with attractive and repulsive singularities.

Testing Nelder-Mead based repulsion algorithms for multiple roots of nonlinear systems via a two-level factorial design of experiments.

PubMed

Ramadas, Gisela C V; Rocha, Ana Maria A C; Fernandes, Edite M G P

2015-01-01

This paper addresses the challenging task of computing multiple roots of a system of nonlinear equations. A repulsion algorithm that invokes the Nelder-Mead (N-M) local search method and uses a penalty-type merit function based on the error function, known as 'erf', is presented. In the N-M algorithm context, different strategies are proposed to enhance the quality of the solutions and improve the overall efficiency. The main goal of this paper is to use a two-level factorial design of experiments to analyze the statistical significance of the observed differences in selected performance criteria produced when testing different strategies in the N-M based repulsion algorithm. The main goal of this paper is to use a two-level factorial design of experiments to analyze the statistical significance of the observed differences in selected performance criteria produced when testing different strategies in the N-M based repulsion algorithm.

Thermal fluctuations and stability of a particle levitated by a repulsive Casimir force in a liquid.

PubMed

Inui, Norio; Goto, Kosuke

2013-11-01

We study the vertical Brownian motion of a gold particle levitated by a repulsive Casimir force to a silica plate immersed in bromobenzene. The time evolution of the particle distribution starting from an equilibrium position, where the Casimir force and gravitational force are balanced, is considered by solving the Langevin equation using the Monte Carlo method. When the gold particle is very close to the silica plate, the Casimir force changes from repulsive to attractive, and the particle eventually sticks to the surface. The escape rate from a metastable position is calculated by solving the Fokker-Plank equation; it agrees with the value obtained by Kramers' escape theory. The duration of levitation increases as the particle radius increases up to around 2.3 μm. As an example, we show that a 1-μm-diameter gold particle can be levitated for a significantly long time by the repulsive Casimir force at room temperature.

Classical dimer model with anisotropic interactions on the square lattice

NASA Astrophysics Data System (ADS)

Otsuka, Hiromi

2009-07-01

We discuss phase transitions and the phase diagram of a classical dimer model with anisotropic interactions defined on a square lattice. For the attractive region, the perturbation of the orientational order parameter introduced by the anisotropy causes the Berezinskii-Kosterlitz-Thouless transitions from a dimer-liquid to columnar phases. According to the discussion by Nomura and Okamoto for a quantum-spin chain system [J. Phys. A 27, 5773 (1994)], we proffer criteria to determine transition points and also universal level-splitting conditions. Subsequently, we perform numerical diagonalization calculations of the nonsymmetric real transfer matrices up to linear dimension specified by L=20 and determine the global phase diagram. For the repulsive region, we find the boundary between the dimer-liquid and the strong repulsion phases. Based on the dispersion relation of the one-string motion, which exhibits a twofold “zero-energy flat band” in the strong repulsion limit, we give an intuitive account for the property of the strong repulsion phase.

Sonic hedgehog regulates its own receptor on postcrossing commissural axons in a glypican1-dependent manner.

PubMed

Wilson, Nicole H; Stoeckli, Esther T

2013-08-07

Upon reaching their intermediate target, the floorplate, commissural axons acquire responsiveness to repulsive guidance cues, allowing the axons to exit the midline and adopt a contralateral, longitudinal trajectory. The molecular mechanisms that regulate this switch from attraction to repulsion remain poorly defined. Here, we show that the heparan sulfate proteoglycan Glypican1 (GPC1) is required as a coreceptor for the Shh-dependent induction of Hedgehog-interacting protein (Hhip) in commissural neurons. In turn, Hhip is required for postcrossing axons to respond to a repulsive anteroposterior Shh gradient. Thus, Shh is a cue with dual function. In precrossing axons it acts as an attractive guidance molecule in a transcription-independent manner. At the same time, Shh binds to GPC1 to induce the expression of its own receptor, Hhip, which mediates the repulsive response of postcrossing axons to Shh. Our study characterizes a molecular mechanism by which navigating axons switch their responsiveness at intermediate targets. Copyright © 2013 Elsevier Inc. All rights reserved.

Self-arraying of charged levitating droplets.

PubMed

Kauffmann, Paul; Nussbaumer, Jérémie; Masse, Alain; Jeandey, Christian; Grateau, Henri; Pham, Pascale; Reyne, Gilbert; Haguet, Vincent

2011-06-01

Diamagnetic levitation of water droplets in air is a promising phenomenon to achieve contactless manipulation of chemical or biochemical samples. This noncontact handling technique prevents contaminations of samples as well as provides measurements of interaction forces between levitating reactors. Under a nonuniform magnetic field, diamagnetic bodies such as water droplets experience a repulsive force which may lead to diamagnetic levitation of a single or few micro-objects. The levitation of several repulsively charged picoliter droplets was successfully performed in a ~1 mm(2) adjustable flat magnetic well provided by a centimeter-sized cylindrical permanent magnet structure. Each droplet position results from the balance between the centripetal diamagnetic force and the repulsive Coulombian forces. Levitating water droplets self-organize into satellite patterns or thin clouds, according to their charge and size. Small triangular lattices of identical droplets reproduce magneto-Wigner crystals. Repulsive forces and inner charges can be measured in the piconewton and the femtocoulomb ranges, respectively. Evolution of interaction forces is accurately followed up over time during droplet evaporation.

Stabilization and functionalization of iron oxide nanoparticles for biomedical applications

NASA Astrophysics Data System (ADS)

Amstad, Esther; Textor, Marcus; Reimhult, Erik

2011-07-01

Superparamagnetic iron oxide nanoparticles (NPs) are used in a rapidly expanding number of research and practical applications in the biomedical field, including magnetic cell labeling separation and tracking, for therapeutic purposes in hyperthermia and drug delivery, and for diagnostic purposes, e.g., as contrast agents for magnetic resonance imaging. These applications require good NP stability at physiological conditions, close control over NP size and controlled surface presentation of functionalities. This review is focused on different aspects of the stability of superparamagnetic iron oxide NPs, from its practical definition to its implementation by molecular design of the dispersant shell around the iron oxide core and further on to its influence on the magnetic properties of the superparamagnetic iron oxide NPs. Special attention is given to the selection of molecular anchors for the dispersant shell, because of their importance to ensure colloidal and functional stability of sterically stabilized superparamagnetic iron oxide NPs. We further detail how dispersants have been optimized to gain close control over iron oxide NP stability, size and functionalities by independently considering the influences of anchors and the attached sterically repulsive polymer brushes. A critical evaluation of different strategies to stabilize and functionalize core-shell superparamagnetic iron oxide NPs as well as a brief introduction to characterization methods to compare those strategies is given.Superparamagnetic iron oxide nanoparticles (NPs) are used in a rapidly expanding number of research and practical applications in the biomedical field, including magnetic cell labeling separation and tracking, for therapeutic purposes in hyperthermia and drug delivery, and for diagnostic purposes, e.g., as contrast agents for magnetic resonance imaging. These applications require good NP stability at physiological conditions, close control over NP size and controlled surface presentation of functionalities. This review is focused on different aspects of the stability of superparamagnetic iron oxide NPs, from its practical definition to its implementation by molecular design of the dispersant shell around the iron oxide core and further on to its influence on the magnetic properties of the superparamagnetic iron oxide NPs. Special attention is given to the selection of molecular anchors for the dispersant shell, because of their importance to ensure colloidal and functional stability of sterically stabilized superparamagnetic iron oxide NPs. We further detail how dispersants have been optimized to gain close control over iron oxide NP stability, size and functionalities by independently considering the influences of anchors and the attached sterically repulsive polymer brushes. A critical evaluation of different strategies to stabilize and functionalize core-shell superparamagnetic iron oxide NPs as well as a brief introduction to characterization methods to compare those strategies is given. This article was submitted as part of a collection of articles on surface nanotechnology for biological applications. Other papers on this topic can be found in issue 2 of vol. 3 (2011). This issue can be found from the Nanoscale homepage [http://www.rsc.org/nanoscale].

Mapping repulsive to attractive interaction in driven-dissipative quantum systems

NASA Astrophysics Data System (ADS)

Li, Andy C. Y.; Koch, Jens

2017-11-01

Repulsive and attractive interactions usually lead to very different physics. Striking exceptions exist in the dynamics of driven-dissipative quantum systems. For the example of a photonic Bose-Hubbard dimer, we establish a one-to-one mapping relating cases of onsite repulsion and attraction. We prove that the mapping is valid for an entire class of Markovian open quantum systems with a time-reversal-invariant Hamiltonian and physically meaningful inverse-sign Hamiltonian. To underline the broad applicability of the mapping, we illustrate the one-to-one correspondence between the nonequilibrium dynamics in a geometrically frustrated spin lattice and those in a non-frustrated partner lattice.

High-temperature atomic superfluidity in lattice Bose-Fermi mixtures.

PubMed

Illuminati, Fabrizio; Albus, Alexander

2004-08-27

We consider atomic Bose-Fermi mixtures in optical lattices and study the superfluidity of fermionic atoms due to s-wave pairing induced by boson-fermion interactions. We prove that the induced fermion-fermion coupling is always attractive if the boson-boson on-site interaction is repulsive, and predict the existence of an enhanced BEC-BCS crossover as the strength of the lattice potential is varied. We show that for direct on-site fermion-fermion repulsion, the induced attraction can give rise to superfluidity via s-wave pairing at striking variance with the case of pure systems of fermionic atoms with direct repulsive interactions.

Emergence of a Stern Layer from the Incorporation of Hydration Interactions into the Gouy-Chapman Model of the Electrical Double Layer.

PubMed

Brown, Matthew A; Bossa, Guilherme Volpe; May, Sylvio

2015-10-27

In one of the most commonly used phenomenological descriptions of the electrical double layer, a charged solid surface and a diffuse region of mobile ions are separated from each other by a thin charge-depleted Stern layer. The Stern layer acts as a capacitor that improves the classical Gouy-Chapman model by increasing the magnitude of the surface potential and limiting the maximal counterion concentration. We show that very similar Stern-like properties of the diffuse double layer emerge naturally from adding a nonelectrostatic hydration repulsion to the electrostatic Coulomb potential. The interplay of electrostatic attraction and hydration repulsion of the counterions and the surface leads to the formation of a diffuse counterion layer that remains well separated from the surface. In addition, hydration repulsions between the ions limit and control the maximal ion concentration and widen the width of the diffuse double layer. Our mean-field model, which we express in terms of electrostatic and hydration potentials, is physically consistent and conceptually similar to the classical Gouy-Chapman model. It allows the incorporation of ion specificity, accounts for hydration properties of charged surfaces, and predicts Stern layer properties, which we analyze in terms of the effective size of the hydrated counterions.

EFFECT OF NONCLASSICAL POLARIZATION OF Na+ AND K+ ON THE STABILITY OF SOIL COLLOIDAL PARTICLES IN SUSPENSION

NASA Astrophysics Data System (ADS)

Wu-Quan, Ding; Jia-Hong, He; Lei, Wang; Xin-Min, Liu; Hang, Li

The study of soil colloids is essential because the stability of soil colloidal particles are important processes of interest to researchers in environmental fields. The strong nonclassical polarization of the adsorbed cations (Na+ and K+) decreased the electric field and the electrostatic repulsion between adjacent colloidal particles. The decrease of the absolute values of surface potential was greater for K+ than for Na+. The lower the concentration of Na+ and K+ in soil colloids, the greater the electrostatic repulsion between adjacent colloidal particles. The net pressure and the electrostatic repulsion was greater for Na+ than for K+ at the same ion concentration. For K+ and Na+ concentrations higher than 50mmol L-1 or 100 mmol L-1, there was a net negative (or attractive) pressure between two adjacent soil particles. The increasing total average aggregation (TAA) rate of soil colloids with increasing Na+ and K+ concentrations exhibited two stages: the growth rates of TAA increased rapidly at first and then increased slowly and eventually almost negligibly. The critical coagulation concentrations of soil colloids in Na+ and K+ were 91.6mmol L-1 and 47.8mmol L-1, respectively, and these were similar to the concentrations at the net negative pressure.

Sorption of organic phosphates and its effects on aggregation of hematite nanoparticles in monovalent and bivalent solutions.

PubMed

Xu, Chen-Yang; Li, Jiu-Yu; Xu, Ren-Kou; Hong, Zhi-Neng

2017-03-01

Sorption of organic phosphates-myo-inositol hexakisphosphate (IHP) and glycerol phosphate (GP) and its effects on the early stage of hematite aggregation kinetics were investigated at different pH and electrolyte composition. KH 2 PO 4 (KP) was taken as an inorganic P source for comparison. Results indicated that for all types of P, the sorption amounts decreased with increasing solution pH. Sorption amount of IHP was almost two times that of KP, while those of GP and KP were close. Both organic P and inorganic P interacted with hematite via ligand exchange through their phosphate groups, which conveyed negative charges to mineral surface and significantly decreased the zeta potential of hematite. In Na + solution, critical coagulation concentrations (CCCs) of hematite suspensions increased with increasing P concentration and followed the order of KP < GP < IHP at pH 5.5. Compared with KP, the organic P could more effectively stabilize the hematite suspension not only through increasing the negative charges and electrostatic repulsive force, but also through steric repulsion between P-sorbed hematite nanoparticles. When the pH was increased from 5.5 to 10.0, the CCCs of the hematite suspensions with GP and IHP decreased mainly because of the great reductions in organic P sorption amounts and consequent decreases in electrostatic and steric repulsive forces. However, enhanced aggregation was observed in the presence of IHP at pH 4.5 and above in low Ca 2+ solutions. The precipitation of calcium phytate formed net-like structure, which served as bridges to bind hematite nanoparticles and resulted in enhanced aggregation. These results have important implications for assessing the fate and transport of organic P and hematite nanoparticles in soil and aquatic environments.

Transport and retention of multi-walled carbon nanotubes in saturated porous media: Effects of input concentration and grain size

USDA-ARS?s Scientific Manuscript database

Water-saturated column experiments were conducted to investigate the effect of input concentration (Co) and sand grain size on the transport and retention of low concentrations (1, 0.01, and 0.005 mg L/1) of functionalized 14C-labeled multi-walled carbon nanotubes (MWCNT) under repulsive electrostat...

Tuning of electrostatic vs. depletion interaction in deciding the phase behavior of nanoparticle-polymer system

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

Kumar, Sugam, E-mail: sugam@barc.gov.in; Aswal, V. K.; Kohlbrecher, J.

2015-06-24

Nanoparticle-polymer system interestingly show a re-entrant phase behavior where charge stabilized silica nanoparticles (phase I) undergo particle clustering (phase II) and then back to individual particles (phase I) as a function of polymer concentration. Such phase behavior arises as a result of dominance of various interactions (i) nanoparticle-nanoparticle electrostatic repulsion (ii) polymer induced attractive depletion between nanoparticles and (iii) polymer-polymer repulsion, at different concentration regimes. Small-angle neutron scattering (SANS) has been used to study the evolution of interaction during this re-entrant phase behavior of nanoparticles by contrast-marching the polymer. The SANS data have been modeled using a two-Yukawa potential accountingmore » for both attractive and repulsive parts of the interaction between nanoparticles. The degree of both of these parts has been separately tuned by varying the polymer concentration and ionic strength of the solution. Both of these parts are found to have long-range nature. At low polymer concentrations, the electrostatic repulsion dominates over the depletion attraction. The magnitude and the range of the depletion interaction increase with the polymer concentration leading to nanoparticle clustering. At higher polymer concentrations, the increased polymer-polymer repulsion reduces the strength of depletion leading to re-entrant phase behavior. The clusters formed under depletion attraction are found to have surface fractal morphology.« less

Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models.

PubMed

Curutchet, Carles; Cupellini, Lorenzo; Kongsted, Jacob; Corni, Stefano; Frediani, Luca; Steindal, Arnfinn Hykkerud; Guido, Ciro A; Scalmani, Giovanni; Mennucci, Benedetta

2018-03-13

Mixed multiscale quantum/molecular mechanics (QM/MM) models are widely used to explore the structure, reactivity, and electronic properties of complex chemical systems. Whereas such models typically include electrostatics and potentially polarization in so-called electrostatic and polarizable embedding approaches, respectively, nonelectrostatic dispersion and repulsion interactions are instead commonly described through classical potentials despite their quantum mechanical origin. Here we present an extension of the Tkatchenko-Scheffler semiempirical van der Waals (vdW TS ) scheme aimed at describing dispersion and repulsion interactions between quantum and classical regions within a QM/MM polarizable embedding framework. Starting from the vdW TS expression, we define a dispersion and a repulsion term, both of them density-dependent and consistently based on a Lennard-Jones-like potential. We explore transferable atom type-based parametrization strategies for the MM parameters, based on either vdW TS calculations performed on isolated fragments or on a direct estimation of the parameters from atomic polarizabilities taken from a polarizable force field. We investigate the performance of the implementation by computing self-consistent interaction energies for the S22 benchmark set, designed to represent typical noncovalent interactions in biological systems, in both equilibrium and out-of-equilibrium geometries. Overall, our results suggest that the present implementation is a promising strategy to include dispersion and repulsion in multiscale QM/MM models incorporating their explicit dependence on the electronic density.

Repulsive nature of optical potentials for high-energy heavy-ion scattering

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

Furumoto, T.; Sakuragi, Y.; Yamamoto, Y.

2010-10-15

The recent works by the present authors predicted that the real part of heavy-ion optical potentials changes its character from attraction to repulsion around the incident energy per nucleon E/A=200-300 MeV on the basis of the complex G-matrix interaction and the double-folding model (DFM) and revealed that the three-body force plays an important role there. In the present paper, we have precisely analyzed the energy dependence of the calculated DFM potentials and its relation to the elastic-scattering angular distributions in detail in the case of the {sup 12}C+{sup 12}C system in the energy range of E/A=100-400 MeV. The tensor forcemore » contributes substantially to the energy dependence of the real part of the DFM potentials and plays an important role to lower the attractive-to-repulsive transition energy. The nearside and farside (N/F) decompositions of the elastic-scattering amplitudes clarify the close relation between the attractive-to-repulsive transition of the potentials and the characteristic evolution of the calculated angular distributions with the increase of the incident energy. Based on the present analysis, we propose experimental measurements for the predicted strong diffraction phenomena of the elastic-scattering angular distribution caused by the N/F interference around the attractive-to-repulsive transition energy together with the reduced diffractions below and above the transition energy.« less

Communication: Polymer entanglement dynamics: Role of attractive interactions

DOE PAGES

Grest, Gary S.

2016-10-10

The coupled dynamics of entangled polymers, which span broad time and length scales, govern their unique viscoelastic properties. To follow chain mobility by numerical simulations from the intermediate Rouse and reptation regimes to the late time diffusive regime, highly coarse grained models with purely repulsive interactions between monomers are widely used since they are computationally the most efficient. In this paper, using large scale molecular dynamics simulations, the effect of including the attractive interaction between monomers on the dynamics of entangled polymer melts is explored for the first time over a wide temperature range. Attractive interactions have little effect onmore » the local packing for all temperatures T and on the chain mobility for T higher than about twice the glass transition T g. Finally, these results, across a broad range of molecular weight, show that to study the dynamics of entangled polymer melts, the interactions can be treated as pure repulsive, confirming a posteriori the validity of previous studies and opening the way to new large scale numerical simulations.« less

Buckyplates and buckybowls: examining the effects of curvature on π-π interactions.

PubMed

Kennedy, Matthew R; Burns, Lori A; Sherrill, C David

2012-12-06

π-π interactions are integral to many areas of chemistry, biochemistry, and materials science. Here we use electronic structure theory to analyze how π-π interactions change as the π-systems are curved in model complexes based on coronene and corannulene dimers. Curvature redistributes electronic charge in the π-cloud and creates a dipole moment in these systems, leading to enhanced intermolecular electrostatic interactions in the concave-convex (nested) geometries that are the focus of this work. Curvature of both monomers also has a geometric effect on the interaction by decreasing the average C-C distance between monomers and by increasing the magnitude of both favorable London dispersion interactions and unfavorable exchange-repulsion interactions. Overall, increasing curvature in nested π-π interactions leads to more favorable interaction energies regardless of the native state of the monomers, except at short distances where the most highly curved systems are less favorable as exchange repulsion terms begin to dominate the interaction.

Toward the description of electrostatic interactions between globular proteins: potential of mean force in the primitive model.

PubMed

Dahirel, Vincent; Jardat, Marie; Dufrêche, Jean-François; Turq, Pierre

2007-09-07

Monte Carlo simulations are used to calculate the exact potential of mean force between charged globular proteins in aqueous solution. The aim of the present paper is to study the influence of the ions of the added salt on the effective interaction between these nanoparticles. The charges of the model proteins, either identical or opposite, are either central or distributed on a discrete pattern. Contrarily to Poisson-Boltzmann predictions, attractive, and repulsive direct forces between proteins are not screened similarly. Moreover, it has been shown that the relative orientations of the charge patterns strongly influence salt-mediated interactions. More precisely, for short distances between the proteins, ions enhance the difference of the effective forces between (i) like-charged and oppositely charged proteins, (ii) attractive and repulsive relative orientations of the proteins, which may affect the selectivity of protein/protein recognition. Finally, such results observed with the simplest models are applied to a more elaborate one to demonstrate their generality.

Membrane fouling in a submerged membrane bioreactor: effect of pH and its implications.

PubMed

Zhang, Ye; Zhang, Meijia; Wang, Fangyuan; Hong, Huachang; Wang, Aijun; Wang, Juan; Weng, Xuexiang; Lin, Hongjun

2014-01-01

The effect of pH on membrane fouling in a submerged membrane bioreactor (MBR) was investigated in this study. It was found that, pH increase slightly increased the resistance of virgin membrane and fouled membrane. Pore clogging resistance was quite low, which was not apparently affected by the pH variation. Lower pH resulted in higher adherence of sludge flocs on membrane surface. Thermodynamic analysis showed that a repulsive energy barrier existed in the process of the foulants approaching to membrane surface. This energy barrier would decrease with pH decreased, suggesting the existence of a critical pH below which the repulsive energy barrier would disappear, which would facilitate attachment of the foulants. The resistance of the formed cake layer would significantly increase with the feed pH. This result could be explained by the osmotic pressure mechanism. The obtained findings also provided important implications for membrane fouling mitigation in MBRs. Copyright © 2013 Elsevier Ltd. All rights reserved.

Membrane rafts stabilized by chiral liquid crystal correction to bare interfacial tension

NASA Astrophysics Data System (ADS)

Kang, Louis; Lubensky, T. C.

Lipid rafts are hypothesized to facilitate protein interaction, tension regulation, and trafficking in biological membranes, but the mechanisms responsible for their formation and maintenance are not clear. Recently, experiments showed that bidisperse mixtures of filamentous viruses can self-assemble into colloidal monolayers with thermodynamically stable rafts that exhibit chiral structure and repulsive interactions. We quantitatively explain these observations by modeling the membrane particles as chiral liquid crystals. Chiral twist promotes the formation of finite-sized rafts by decreasing the effective interfacial tension between rafts and background membrane. It also mediates a repulsion that distributes rafts evenly throughout the membrane. Although this system is composed of filamentous viruses whose aggregation is entropically driven by dextran depletants instead of phospholipids and cholesterol with prominent electrostatic interactions, colloidal and biological membranes share many of the same physical symmetries. Chiral twist can contribute to the behavior of both systems and may account for certain stereospecific effects observed in molecular membranes.

Indians Repulse British With Rocket

NASA Technical Reports Server (NTRS)

2004-01-01

During the early introduction of rockets to Europe, they were used only as weapons. Enemy troops in India repulsed the British with rockets. Later, in Britain, Sir William Congreve developed a rocket that could fire to about 9,000 feet. The British fired Congreve rockets against the United States in the War of 1812.

Molecular simulation of the effect of cholesterol on lipid-mediated protein-protein interactions.

PubMed

de Meyer, Frédérick J-M; Rodgers, Jocelyn M; Willems, Thomas F; Smit, Berend

2010-12-01

Experiments and molecular simulations have shown that the hydrophobic mismatch between proteins and membranes contributes significantly to lipid-mediated protein-protein interactions. In this article, we discuss the effect of cholesterol on lipid-mediated protein-protein interactions as function of hydrophobic mismatch, protein diameter and protein cluster size, lipid tail length, and temperature. To do so, we study a mesoscopic model of a hydrated bilayer containing lipids and cholesterol in which proteins are embedded, with a hybrid dissipative particle dynamics-Monte Carlo method. We propose a mechanism by which cholesterol affects protein interactions: protein-induced, cholesterol-enriched, or cholesterol-depleted lipid shells surrounding the proteins affect the lipid-mediated protein-protein interactions. Our calculations of the potential of mean force between proteins and protein clusters show that the addition of cholesterol dramatically reduces repulsive lipid-mediated interactions between proteins (protein clusters) with positive mismatch, but does not affect attractive interactions between proteins with negative mismatch. Cholesterol has only a modest effect on the repulsive interactions between proteins with different mismatch. Copyright © 2010 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Pairing from dynamically screened Coulomb repulsion in bismuth

NASA Astrophysics Data System (ADS)

Ruhman, Jonathan; Lee, Patrick A.

2017-12-01

Recently, Prakash et al. have discovered bulk superconductivity in single crystals of bismuth, which is a semimetal with extremely low carrier density. At such low density, we argue that conventional electron-phonon coupling is too weak to be responsible for the binding of electrons into Cooper pairs. We study a dynamically screened Coulomb interaction with effective attraction generated on the scale of the collective plasma modes. We model the electronic states in bismuth to include three Dirac pockets with high velocity and one hole pocket with a significantly smaller velocity. We find a weak-coupling instability, which is greatly enhanced by the presence of the hole pocket. Therefore we argue that bismuth is the first material to exhibit superconductivity driven by retardation effects of Coulomb repulsion alone. By using realistic parameters for bismuth we find that the acoustic plasma mode does not play the central role in pairing. We also discuss a matrix element effect, resulting from the Dirac nature of the conduction band, which may affect Tc in the s -wave channel without breaking time-reversal symmetry.

Effect of PEGylation on drug entry into lipid bilayer.

PubMed

Rissanen, Sami; Kumorek, Marta; Martinez-Seara, Hector; Li, Yen-Chin; Jamróz, Dorota; Bunker, Alex; Nowakowska, Maria; Vattulainen, Ilpo; Kepczynski, Mariusz; Róg, Tomasz

2014-01-09

Poly(ethylene glycol) (PEG) is a polymer commonly used for functionalization of drug molecules to increase their bloodstream lifetime, hence efficacy. However, the interactions between the PEGylated drugs and biomembranes are not clearly understood. In this study, we employed atomic-scale molecular dynamics (MD) simulations to consider the behavior of two drug molecules functionalized with PEG (tetraphenylporphyrin used in cancer phototherapy and biochanin A belonging to the isoflavone family) in the presence of a lipid bilayer. The commonly held view is that functionalization of a drug molecule with a polymer acts as an entropic barrier, inhibiting the penetration of the drug molecule through a cell membrane. Our results indicate that in the bloodstream there is an additional source of electrostatic repulsive interactions between the PEGylated drugs and the lipid bilayer. Both the PEG chain and lipids can bind Na(+) ions, thus effectively becoming positively charged molecules. This leads to an extra repulsive effect resulting from the presence of salt in the bloodstream. Thus, our study sheds further light on the role of PEG in drug delivery.

Roles of additives and surface control in slurry atomization

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

Tsai, S.C.

1990-01-01

This report focuses on the effects of interparticle forces on the rheology and airblast atomization of micronized coal water slurry (CWS). We found that the CWS flow behavior index is determined by the relative importance of the interparticle van der Waals attraction and the interparticle electrostatic repulsion. The former intensifies as the Hamaker constant increases and the interparticle distance reduces while the latter increases as the particle surface charge density increases. The interparticle attraction causes particle aggregation, which breaks down at high shear rates, and thus leads to slurry pseudoplastic behavior. In contrast, the interparticle repulsion prevents particle aggregation andmore » thus leads to Newtonian behavior. Both atomized at low atomizing air pressures (less than 270 kPa) using twin-fluid jet atomizers of various distributor designs. We found that the atomized drop sizes of micronized coal water slurries substantially decrease as the atomizing air pressure exceeds a threshold value. The effects of coal volume fraction, coal particle surface charge, liquid composition and liquid viscosity on slurry atomization can be accounted for by their effects on slurry rheology. 26 refs.« less

The X-ray Crystal Structures of Human {alpha}-Phosphomannomutase 1 Reveal the Structural Basis of Congenital Disorder of Glycosylation Type 1a

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

Silvaggi,N.; Zhang, C.; Lu, Z.

2006-01-01

Carbohydrate-deficient glycoprotein syndrome type 1a (CDG-1a) is a congenital disease characterized by severe defects in nervous system development. It is caused by mutations in alpha -phosphomannomutase (of which there are two isozymes, {alpha}-PMM1 and {alpha}-PPM2). Here we report the X-ray crystal structures of human {alpha}-PMM1 in the open conformation, with and without the bound substrate, {alpha}-D-mannose 1-phosphate. {alpha}-PMM1, like most Haloalkanoic Acid Dehalogenase Superfamily (HADSF) members, consists of two domains, the cap and core, which open to bind substrate and then close to provide a solvent exclusive environment for catalysis. The substrate phosphate group is observed at a positively chargedmore » site of the cap domain, rather than at the core domain phosphoryl-transfer site defined by the D19 nucleophile and Mg{sup 2+} cofactor. This suggests that substrate binds first to the cap and then is swept into the active site upon cap closure. The orientation of the acid/base residue D21 suggests that {alpha}-PMM uses a different method of protecting the aspartylphosphate from hydrolysis than the HADSF member {beta}-phosphoglucomutase. It is hypothesized that the electrostatic repulsion of positive charges at the interface of the cap and core domains stabilizes {alpha}-PMM1 in the open conformation, and that the negatively charged substrate binds to the cap, thereby facilitating its closure over the core domain. The two isozymes {alpha}-PMM1 and {alpha}-PMM2 are shown to have a conserved active-site structure and to display similar kinetic properties. Analysis of the known mutation sites in the context of the structures reveals the genotype-phenotype relationship underlying CDG-1a.« less

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.

Effect of Coadsorbed Water on the Photodecomposition of Acetone on TiO2(110)

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

Henderson, Michael A.

2008-06-10

The influence of coadsorbed water on the photodecomposition of acetone on TiO2 was examined using temperature programmed desorption (TPD) and the rutile TiO2(110) surface as a model photocatalyst. Of the two major influences ascribed to water in the heterogeneous photocatalysis literature (promotion via OH radical supply and inhibition due to site blocking), only the negative influence of water was observed. As long as the total water and acetone coverage was maintained well below the first layer saturation coverage (‘1 ML’), little inhibition of acetone photodecomposition was observed. However, as the total water+acetone coverage exceeded 1 ML, acetone was preferentially displacedmore » from the first layer to physisorbed states by water and the extent of acetone photodecomposition attenuated. The displacement originated from water compressing acetone into high coverage regions where increased acetone-acetone repulsions caused displacement from the first layer. The immediate product of acetone photodecomposition was adsorbed acetate, which occupies twice as many surface sites per molecule as compared to acetone. Since the acetate intermediate was more stable on the TiO2(110) surface than either water or acetone (as gauged by TPD) and since its photodecomposition rate was less than that of acetone, additional surface sites were not opened up during acetone photodecomposition for previously displaced acetone molecules to re-enter the first layer. Results in this study suggest that increased molecular-level repulsions between organic molecules brought about by increased water coverage are as influential in the inhibiting effect of water on photooxidation rates as are water-organic repulsions.« less

Robust High-Resolution Cloth Using Parallelism, History-Based Collisions and Accurate Friction

PubMed Central

Selle, Andrew; Su, Jonathan; Irving, Geoffrey; Fedkiw, Ronald

2015-01-01

In this paper we simulate high resolution cloth consisting of up to 2 million triangles which allows us to achieve highly detailed folds and wrinkles. Since the level of detail is also influenced by object collision and self collision, we propose a more accurate model for cloth-object friction. We also propose a robust history-based repulsion/collision framework where repulsions are treated accurately and efficiently on a per time step basis. Distributed memory parallelism is used for both time evolution and collisions and we specifically address Gauss-Seidel ordering of repulsion/collision response. This algorithm is demonstrated by several high-resolution and high-fidelity simulations. PMID:19147895

Dark matter repulsion could thwart direct detection

DOE PAGES

Davoudiasl, Hooman

2017-11-20

We consider a feeble repulsive interaction between ordinary matter and dark matter, with a range similar to or larger than the size of the Earth. Dark matter can thus be repelled from the Earth, leading to null results in direct detection experiments, regardless of the strength of the short-distance interactions of dark matter with atoms. Generically, such a repulsive force would not allow trapping of dark matter inside astronomical bodies. In this scenario, accelerator-based experiments may furnish the only robust signals of asymmetric dark matter models, which typically lack indirect signals from self-annihilation. Finally, some of the variants of ourmore » hypothesis are also briefly discussed.« less

Dark matter repulsion could thwart direct detection

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

Davoudiasl, Hooman

We consider a feeble repulsive interaction between ordinary matter and dark matter, with a range similar to or larger than the size of the Earth. Dark matter can thus be repelled from the Earth, leading to null results in direct detection experiments, regardless of the strength of the short-distance interactions of dark matter with atoms. Generically, such a repulsive force would not allow trapping of dark matter inside astronomical bodies. In this scenario, accelerator-based experiments may furnish the only robust signals of asymmetric dark matter models, which typically lack indirect signals from self-annihilation. Finally, some of the variants of ourmore » hypothesis are also briefly discussed.« less

Slow dynamics approaching the glass transition in repulsive magnetic fluids

NASA Astrophysics Data System (ADS)

Mériguet, G.; Dubois, E.; Dupuis, V.; Perzynski, R.

2004-04-01

We study the dynamics of concentrated ionic magnetic colloidal dispersions, which are constituted of γ - Fe2O3 nanoparticles dispersed in water, and stabilized with electrostatic interparticle repulsion, using magneto-optical birefringence measurements. By gradually increasing the volume fraction Φ of the particles at constant ionic strength in the repulsive region of the phase diagram, we observe a dramatic increase of the characteristic time associated with the rotation of the particles that we induce by applying a field pulse. This increase is reminiscent of the divergence of the relaxation time observed at the approach of a glass transition and confirms the existence of a glassy phase in these magnetic colloids.

Antiswarming: Structure and dynamics of repulsive chemically active particles

NASA Astrophysics Data System (ADS)

Yan, Wen; Brady, John F.

2017-12-01

Chemically active Brownian particles with surface catalytic reactions may repel each other due to diffusiophoretic interactions in the reaction and product concentration fields. The system behavior can be described by a "chemical" coupling parameter Γc that compares the strength of diffusiophoretic repulsion to Brownian motion, and by a mapping to the classical electrostatic one component plasma (OCP) system. When confined to a constant-volume domain, body-centered cubic (bcc) crystals spontaneously form from random initial configurations when the repulsion is strong enough to overcome Brownian motion. Face-centered cubic (fcc) crystals may also be stable. The "melting point" of the "liquid-to-crystal transition" occurs at Γc≈140 for both bcc and fcc lattices.

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

Lenné, T.; Kent, B.; Koster, K.L.

Small angle X-ray scattering is used to study the effects of sugars on membranes during dehydration. Previous work has shown that the bilayer and chain-chain repeat spacings of DPPC bilayers are relatively unaffected by the presence of sugars. In this work we present a preliminary analysis of the electron density profiles of DPPC in the presence of sugars at low hydration. The difficulties of determining the correct phasing are discussed. Sugars and other small solutes have been shown to have an important role in improving the tolerance of a range of species to desiccation and freezing. In particular it hasmore » been shown that sugars can stabilize membranes in the fluid membrane phase during dehydration, and in the fully dehydrated state. Equivalently, at a particular hydration, the presence of sugars lowers the transition temperature between the fluid and gel phases. There are two competing models for explaining the effects of sugars on membrane phase transition temperatures. One, designated the water replacement hypothesis (WRH) states that sugars hydrogen bond to phospholipid headgroups, thus hindering the fluid-gel phase transition. One version of this model suggests that certain sugars (such as trehalose) achieve the measured effects by inserting between the phospholipid head groups. An alternative model explains the observed effects of sugars in terms of the sugars effect on the hydration repulsion that develops between opposing membranes during dehydration. The hydration repulsion leads to a lateral compressive stress in the bilayer which squeezes adjacent lipids more closely together, resulting in a transition to the gel phase. When sugars are present, their osmotic and volumetric effects reduce the hydration repulsion, reduce the compressive stress in the membranes, and therefore tend to maintain the average lateral separation between lipids. This model is called the hydration forces explanation (HFE). We recently showed that neither mono- nor di-saccharides affect the average distance between lipid chains in the bilayer, supporting the predictions of the HFE. In this paper we further investigate the effects of sugars on membrane structure by conducting electron density analysis of recent data. This preliminary analysis sheds additional light onto the effects of sugars on membrane structure.« less

Anderson localization and ''universal'' degradation of T/sub c/ in high-temperature superconductors

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

Leavens, C.R.

Anderson, Muttalib, and Ramakrishnan (AMR) showed that strong disorder leads to a frequency (..omega..) dependent increase of the Coulomb repulsion in a three-dimensional superconductor. Their one-free-parameter theory agrees nicely with the experimentally observed decrease in T/sub c/ but only for a fitted critical resistivity (rho/sub c/) that is very much smaller than the free-electron-gas estimate (rho/sup f//sub c/). We reexamine the effect of AMR's disorder-enhanced Coulomb repulsion using the Eliashberg equations for T/sub c/ rather than the simple two-square-well aproximation to them which is suspect when there are more than two characteristic frequencies involved. The most important modification of themore » original calculation is the inclusion of the Coulomb contribution to the renormalization function Z(..omega..).« 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.

Self-Assembly of Two-Dimensional Patchy Colloidal Dumbbells

NASA Astrophysics Data System (ADS)

Nakamura, Kanji; Sato, Masahide

2018-06-01

We study the self-assembly of two-dimensional patchy colloidal dumbbells, which are composed of attractive and repulsive circles. The shape of a colloidal dumbbell is characterized by the ratio of the diameters of the two circles forming it, q, and the dimensionless distance between the centers of mass of the two circles, l. We carry out Monte Carlo simulations and show that various self-assembled structures, micelles, elongated micelles, straight string, a meshlike structure, and large clusters with voids, are formed by changing the combination of q and l. q represents the steric effect of the repulsive part of colloidal dumbbells. l represents the anisotropy of the particle shape and increasing the periphery of attractive part. From our simulations, we find that the shapes of self-assembled structures are more sensitive to q than to l.

Amplitude death induced by mixed attractive and repulsive coupling in the relay system

NASA Astrophysics Data System (ADS)

Zhao, Nannan; Sun, Zhongkui; Xu, Wei

2018-01-01

The amplitude death (AD) phenomenon is found in the relay system in the presence of the mixed couplings composed of attractive coupling and repulsive coupling. The generation mechanism of AD is revealed and shows that the middle oscillator achieving AD is a prerequisite to further suppress oscillation of the outermost oscillators for the paradigmatic Stuart-Landau and Rössler models. Moreover, regarding the Stuart-Landau relay system as a small motif of star network, we also observe that the mixed couplings can facilitate AD state of the whole network system. Particularly, the threshold of coupling strength is invariable with the change of network size. Our findings may shed a new insight to explore the effects of hybrid coupling on complex systems, also provide a new strategy to control dynamic behaviors in engineering science and neuroscience fields.

Exploiting Repulsive and Attractive Optical Forces in Advanced Nanophotonic Systems

DTIC Science & Technology

2015-10-26

in the same device. Such all-optical interaction is achieved without involving any optoelectronic interaction or nonlinear optical effect and thus...other cavity and tilt the see-saw, causing detuning of both cavities but in opposite directions. Furthermore, the see- saw oscillation can “shuttle

Deformation of Water by a Magnetic Field

ERIC Educational Resources Information Center

Chen, Zijun; Dahlberg, E. Dan

2011-01-01

After the discovery that superconducting magnets could levitate diamagnetic objects, researchers became interested in measuring the repulsion of diamagnetic fluids in strong magnetic fields, which was given the name "The Moses Effect." Both for the levitation experiments and the quantitative studies on liquids, the large magnetic fields necessary…

Gauge field back reaction on a black hole

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

Hochberg, D.; Kephart, T.W.

1993-02-15

The order-[h bar] fluctuations of gauge fields in the vicinity of a black hole can create a repulsive antigravity region extending out beyond the renormalized Schwarzschild horizon. If the strength of this repulsive force increases as higher orders in the back reaction are included, the formation of a wormholelike object could occur.

Electron Pairing, Repulsion, and Correlation: A Simplistic Approach

ERIC Educational Resources Information Center

Olsson, Lars-Fride; Kloo, Lars

2004-01-01

The interplay between a nucleus and an electron pair is explained through a basic application of an electrostatic and balanced model to determine the correlated and repulsive movements of the electron pair. The stable correlation depends on the positive charge produced by the combined force, which in turn establishes a negative potential energy.

Phosphorylation of Rab-coupling protein by LMTK3 controls Rab14-dependent EphA2 trafficking to promote cell:cell repulsion

PubMed Central

Gundry, Christine; Marco, Sergi; Rainero, Elena; Miller, Bryan; Dornier, Emmanuel; Mitchell, Louise; Caswell, Patrick T.; Campbell, Andrew D.; Hogeweg, Anna; Sansom, Owen J.; Morton, Jennifer P.; Norman, Jim C.

2017-01-01

The Rab GTPase effector, Rab-coupling protein (RCP) is known to promote invasive behaviour in vitro by controlling integrin and receptor tyrosine kinase (RTK) trafficking, but how RCP influences metastasis in vivo is unclear. Here we identify an RTK of the Eph family, EphA2, to be a cargo of an RCP-regulated endocytic pathway which controls cell:cell repulsion and metastasis in vivo. Phosphorylation of RCP at Ser435 by Lemur tyrosine kinase-3 (LMTK3) and of EphA2 at Ser897 by Akt are both necessary to promote Rab14-dependent (and Rab11-independent) trafficking of EphA2 which generates cell:cell repulsion events that drive tumour cells apart. Genetic disruption of RCP or EphA2 opposes cell:cell repulsion and metastasis in an autochthonous mouse model of pancreatic adenocarcinoma—whereas conditional knockout of another RCP cargo, α5 integrin, does not suppress pancreatic cancer metastasis—indicating a role for RCP-dependent trafficking of an Eph receptor to drive tumour dissemination in vivo. PMID:28294115

The evolution processes of DNA sequences, languages and carols

NASA Astrophysics Data System (ADS)

Hauck, Jürgen; Henkel, Dorothea; Mika, Klaus

2001-04-01

The sequences of bases A, T, C and G of about 100 enolase, secA and cytochrome DNA were analyzed for attractive or repulsive interactions by the numbers T 1,T 2,T 3; r of nearest, next-nearest and third neighbor bases of the same kind and the concentration r=other bases/analyzed base. The area of possible T1, T2 values is limited by the linear borders T 2=2T 1-2, T 2=0 or T1=0 for clustering, attractive or repulsive interactions and the border T2=-2 T1+2(2- r) for a variation from repulsive to attractive interactions at r⩽2. Clustering is preferred by most bases in sequences of enolases and secA’ s. Major deviations with repulsive interactions of some bases are observed for archaea bacteria in secA and for highly developed animals and the human species in enolase sequences. The borders of the structure map for enthalpy stabilized structures with maximum interactions are approached in few cases. Most letters of the natural languages and some music notes are at the borders of the structure map.

An Adaptation-Induced Repulsion Illusion in Tactile Spatial Perception

PubMed Central

Li, Lux; Chan, Arielle; Iqbal, Shah M.; Goldreich, Daniel

2017-01-01

Following focal sensory adaptation, the perceived separation between visual stimuli that straddle the adapted region is often exaggerated. For instance, in the tilt aftereffect illusion, adaptation to tilted lines causes subsequently viewed lines with nearby orientations to be perceptually repelled from the adapted orientation. Repulsion illusions in the nonvisual senses have been less studied. Here, we investigated whether adaptation induces a repulsion illusion in tactile spatial perception. In a two-interval forced-choice task, participants compared the perceived separation between two point-stimuli applied on the forearms successively. Separation distance was constant on one arm (the reference) and varied on the other arm (the comparison). In Experiment 1, we took three consecutive baseline measurements, verifying that in the absence of manipulation, participants’ distance perception was unbiased across arms and stable across experimental blocks. In Experiment 2, we vibrated a region of skin on the reference arm, verifying that this focally reduced tactile sensitivity, as indicated by elevated monofilament detection thresholds. In Experiment 3, we applied vibration between the two reference points in our distance perception protocol and discovered that this caused an illusory increase in the separation between the points. We conclude that focal adaptation induces a repulsion aftereffect illusion in tactile spatial perception. The illusion provides clues as to how the tactile system represents spatial information. The analogous repulsion aftereffects caused by adaptation in different stimulus domains and sensory systems may point to fundamentally similar strategies for dynamic sensory coding. PMID:28701936

Gravastars in f (G ,T ) gravity

NASA Astrophysics Data System (ADS)

Shamir, M. Farasat; Ahmad, Mushtaq

2018-05-01

This work proposes a stellar model under Gauss-Bonnet f (G ,T ) gravity with the conjecture theorized by Mazur and Mottola, well known as the gravitational vacuum stars (gravastars). By taking into account the f (G ,T ) stellar model, the structure of the gravastar with its exclusive division of three different regions, namely, (i) the core interior region, (ii) the junction region (shell), and (iii) the exterior region, has been investigated with reference to the existence of energy density, pressure, ultrarelativistic plasma, and repulsive forces. The different physical features, like the equation of state parameter, length of the shell, entropy, and energy-thickness relation of the gravastar shell model, have been discussed. Also, some other physically valid aspects have been presented with the connection to nonsingular and event-horizon-free gravastar solutions, which in contrast to a black hole solution, might be stable without containing any information paradox.

Dynamical and structural transitions in periodically-driven emulsions: Reversibility loss and random hyper-unifom organization

NASA Astrophysics Data System (ADS)

Weijs, Joost H.; Jeanneret, Raphaël; Dreyfus, Rémi; Bartolo, Denis

2015-03-01

We present experiments and numerical simulations of a microfluidic echo process, in which a large number of droplets interact in a periodically driven viscous fluid [Jeanneret & Bartolo, Nature Comm. 5, 3474 (2013)]. Upon increasing the driving amplitude we demonstrate the collective reversibility loss of the droplet dynamics. In addition we show that this genuine dynamical phase transition is associated with a structural one: at the onset of irreversibility the droplet ensemble self-organises into a random hyperuniform state. Numerical simulations evidence that the purely reversible hydrodynamic interactions together with hard-core repulsion account for most of our experimental findings. Hyperuniformity is relevant for the production of large-band-gap materials, but are difficult to construct both numerically and experimentally. The hydrodynamic echo-process may provide a robust, fast, and simple way to produce hyper uniform structures over a wide range of packing fractions.

Rheological and fracturing characteristics of a novel sulfonated hydroxypropyl guar gum.

PubMed

Qiu, Liewei; Shen, Yiding; Wang, Tao; Wang, Chen

2018-05-15

A series of sulfonated hydroxypropyl guar gum (SHG) samples with different degrees of substitution (DSs) were prepared, and the SHG solution and SHG fracturing fluid were prepared and analyzed. The SHG aqueous solutions with different DSs all exhibit shear thinning behavior, which is well correlated with the Ostwald-deWaele model. Owing to the electrostatic repulsion of SHG molecular chains, SHG solutions with a higher DS will exhibit weaker thixotropic performance and strong anti-salinity ability. In addition, the SHG fracturing fluids, which were formed by interactions between SHG and organic zirconium, exhibit good temperature- and shear-resistant properties, proppant suspension properties, and salt tolerance. Furthermore, SHG gel-breaking fluids show low interfacial and surface tensions, with low residue content and small core permeability damage. These results provide useful indicators for the applications of SHG in the oil field industry. Copyright © 2017. Published by Elsevier B.V.

On the stability of a quasicrystal and its crystalline approximant in a system of hard disks with a soft corona

NASA Astrophysics Data System (ADS)

Pattabhiraman, Harini; Gantapara, Anjan P.; Dijkstra, Marjolein

2015-10-01

Using computer simulations, we study the phase behavior of a model system of colloidal hard disks with a diameter σ and a soft corona of width 1.4σ. The particles interact with a hard core and a repulsive square-shoulder potential. We calculate the free energy of the random-tiling quasicrystal and its crystalline approximants using the Frenkel-Ladd method. We explicitly account for the configurational entropy associated with the number of distinct configurations of the random-tiling quasicrystal. We map out the phase diagram and find that the random tiling dodecagonal quasicrystal is stabilised by entropy at finite temperatures with respect to the crystalline approximants that we considered, and its stability region seems to extend to zero temperature as the energies of the defect-free quasicrystal and the crystalline approximants are equal within our statistical accuracy.

Omega-Omega interaction from 2+1-flavor lattice quantum chromodynamics

NASA Astrophysics Data System (ADS)

Yamada, Masanori; Sasaki, Kenji; Aoki, Sinya; Doi, Takumi; Hatsuda, Tetsuo; Ikeda, Yoichi; Inoue, Takashi; Ishii, Noriyoshi; Murano, Keiko; Nemura, Hidekatsu

2015-07-01

We investigate the interaction between Ω baryons in the {^{1}S}_0 channel from 2{+ }1-flavor lattice quantum chromodynamics (QCD) simulations. On the basis of the HAL QCD method, the Ω Ω potential is extracted from the Nambu-Bethe-Salpeter wave function calculated on the lattice by using the PACS-CS gauge configurations with a lattice spacing of a˜eq 0.09fm, a lattice volume of L˜eq 2.9fm, and quark masses corresponding to m_π ˜eq 700MeV and m_Ω ˜eq 1970MeV. The Ω Ω potential has a repulsive core at short distances and an attractive well at intermediate distances. Accordingly, the phase shift obtained from the potential shows moderate attraction at low energies. Our data indicate that the Ω Ω system with the present quark masses may appear close to the unitary limit where the scattering length diverges.

Pair potentials for warm dense matter and their application to x-ray Thomson scattering in aluminum and beryllium.

PubMed

Harbour, L; Dharma-Wardana, M W C; Klug, D D; Lewis, L J

2016-11-01

Ultrafast laser experiments yield increasingly reliable data on warm dense matter, but their interpretation requires theoretical models. We employ an efficient density functional neutral-pseudoatom hypernetted-chain (NPA-HNC) model with accuracy comparable to ab initio simulations and which provides first-principles pseudopotentials and pair potentials for warm-dense matter. It avoids the use of (i) ad hoc core-repulsion models and (ii) "Yukawa screening" and (iii) need not assume ion-electron thermal equilibrium. Computations of the x-ray Thomson scattering (XRTS) spectra of aluminum and beryllium are compared with recent experiments and with density-functional-theory molecular-dynamics (DFT-MD) simulations. The NPA-HNC structure factors, compressibilities, phonons, and conductivities agree closely with DFT-MD results, while Yukawa screening gives misleading results. The analysis of the XRTS data for two of the experiments, using two-temperature quasi-equilibrium models, is supported by calculations of their temperature relaxation times.

Model of reversible vesicular transport with exclusion

NASA Astrophysics Data System (ADS)

Bressloff, Paul C.; Karamched, Bhargav R.

2016-08-01

A major question in neurobiology concerns the mechanics behind the motor-driven transport and delivery of vesicles to synaptic targets along the axon of a neuron. Experimental evidence suggests that the distribution of vesicles along the axon is relatively uniform and that vesicular delivery to synapses is reversible. A recent modeling study has made explicit the crucial role that reversibility in vesicular delivery to synapses plays in achieving uniformity in vesicle distribution, so called synaptic democracy (Bressloff et al 2015 Phys. Rev. Lett. 114 168101). In this paper we generalize the previous model by accounting for exclusion effects (hard-core repulsion) that may occur between molecular motor-cargo complexes (particles) moving along the same microtubule track. The resulting model takes the form of an exclusion process with four internal states, which distinguish between motile and stationary particles, and whether or not a particle is carrying vesicles. By applying a mean field approximation and an adiabatic approximation we reduce the system of ODEs describing the evolution of occupation numbers of the sites on a 1D lattice to a system of hydrodynamic equations in the continuum limit. We find that reversibility in vesicular delivery allows for synaptic democracy even in the presence of exclusion effects, although exclusion does exacerbate nonuniform distributions of vesicles in an axon when compared with a model without exclusion. We also uncover the relationship between our model and other models of exclusion processes with internal states.

East Europe Report, Political, Sociological and Military Affairs

DTIC Science & Technology

1984-09-06

intensifying the national economy, raising the effectiveness of production, improving the production structures of the branches of industry, rapidly...recent proposals submitted by the Soviet Government to the effect that immediate negotiations should be started on a complex of issues whose...ever before that it is necessary to strengthen our unity and strength in order to be able to effectively repulse the attacks of the class enemy and to

Intermolecular interactions and the thermodynamic properties of supercritical fluids.

PubMed

Yigzawe, Tesfaye M; Sadus, Richard J

2013-05-21

The role of different contributions to intermolecular interactions on the thermodynamic properties of supercritical fluids is investigated. Molecular dynamics simulation results are reported for the energy, pressure, thermal pressure coefficient, thermal expansion coefficient, isothermal and adiabatic compressibilities, isobaric and isochoric heat capacities, Joule-Thomson coefficient, and speed of sound of fluids interacting via both the Lennard-Jones and Weeks-Chandler-Andersen potentials. These properties were obtained for a wide range of temperatures, pressures, and densities. For each thermodynamic property, an excess value is determined to distinguish between attraction and repulsion. It is found that the contributions of intermolecular interactions have varying effects depending on the thermodynamic property. The maxima exhibited by the isochoric and isobaric heat capacities, isothermal compressibilities, and thermal expansion coefficient are attributed to interactions in the Lennard-Jones well. Repulsion is required to obtain physically realistic speeds of sound and both repulsion and attraction are necessary to observe a Joule-Thomson inversion curve. Significantly, both maxima and minima are observed for the isobaric and isochoric heat capacities of the supercritical Lennard-Jones fluid. It is postulated that the loci of these maxima and minima converge to a common point via the same power law relationship as the phase coexistence curve with an exponent of β = 0.32. This provides an explanation for the terminal isobaric heat capacity maximum in supercritical fluids.

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.

Optimizing pH response of affinity between protein G and IgG Fc: how electrostatic modulations affect protein-protein interactions.

PubMed

Watanabe, Hideki; Matsumaru, Hiroyuki; Ooishi, Ayako; Feng, Yanwen; Odahara, Takayuki; Suto, Kyoko; Honda, Shinya

2009-05-01

Protein-protein interaction in response to environmental conditions enables sophisticated biological and biotechnological processes. Aiming toward the rational design of a pH-sensitive protein-protein interaction, we engineered pH-sensitive mutants of streptococcal protein G B1, a binder to the IgG constant region. We systematically introduced histidine residues into the binding interface to cause electrostatic repulsion on the basis of a rigid body model. Exquisite pH sensitivity of this interaction was confirmed by surface plasmon resonance and affinity chromatography employing a clinically used human IgG. The pH-sensitive mechanism of the interaction was analyzed and evaluated from kinetic, thermodynamic, and structural viewpoints. Histidine-mediated electrostatic repulsion resulted in significant loss of exothermic heat of the binding that decreased the affinity only at acidic conditions, thereby improving the pH sensitivity. The reduced binding energy was partly recovered by "enthalpy-entropy compensation." Crystal structures of the designed mutants confirmed the validity of the rigid body model on which the effective electrostatic repulsion was based. Moreover, our data suggested that the entropy gain involved exclusion of water molecules solvated in a space formed by the introduced histidine and adjacent tryptophan residue. Our findings concerning the mechanism of histidine-introduced interactions will provide a guideline for the rational design of pH-sensitive protein-protein recognition.

First-passage dynamics of linear stochastic interface models: numerical simulations and entropic repulsion effect

NASA Astrophysics Data System (ADS)

Gross, Markus

2018-03-01

A fluctuating interfacial profile in one dimension is studied via Langevin simulations of the Edwards–Wilkinson equation with non-conserved noise and the Mullins–Herring equation with conserved noise. The profile is subject to either periodic or Dirichlet (no-flux) boundary conditions. We determine the noise-driven time-evolution of the profile between an initially flat configuration and the instant at which the profile reaches a given height M for the first time. The shape of the averaged profile agrees well with the prediction of weak-noise theory (WNT), which describes the most-likely trajectory to a fixed first-passage time. Furthermore, in agreement with WNT, on average the profile approaches the height M algebraically in time, with an exponent that is essentially independent of the boundary conditions. However, the actual value of the dynamic exponent turns out to be significantly smaller than predicted by WNT. This ‘renormalization’ of the exponent is explained in terms of the entropic repulsion exerted by the impenetrable boundary on the fluctuations of the profile around its most-likely path. The entropic repulsion mechanism is analyzed in detail for a single (fractional) Brownian walker, which describes the anomalous diffusion of a tagged monomer of the interface as it approaches the absorbing boundary. The present study sheds light on the accuracy and the limitations of the weak-noise approximation for the description of the full first-passage dynamics.

Swarming and pattern formation due to selective attraction and repulsion.

PubMed

Romanczuk, Pawel; Schimansky-Geier, Lutz

2012-12-06

We discuss the collective dynamics of self-propelled particles with selective attraction and repulsion interactions. Each particle, or individual, may respond differently to its neighbours depending on the sign of their relative velocity. Thus, it is able to distinguish approaching (coming closer) and retreating (moving away) individuals. This differentiation of the social response is motivated by the response to looming visual stimuli and may be seen as a generalization of the previously proposed escape and pursuit interactions motivated by empirical evidence for cannibalism as a driving force of collective migration in locusts and Mormon crickets. The model can account for different types of behaviour such as pure attraction, pure repulsion or escape and pursuit, depending on the values (signs) of the different response strengths. It provides, in the light of recent experimental results, an interesting alternative to previously proposed models of collective motion with an explicit velocity-alignment interaction. We discuss the derivation of a coarse-grained description of the system dynamics, which allows us to derive analytically the necessary condition for emergence of collective motion. Furthermore, we analyse systematically the onset of collective motion and clustering in numerical simulations of the model for varying interaction strengths. We show that collective motion arises only in a subregion of the parameter space, which is consistent with the analytical prediction and corresponds to an effective escape and/or pursuit response.

Interesting features of transmission across locally periodic delta potentials

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

Dharani, M., E-mail: m-dharani@blr.amrita.edu, E-mail: mdharu@yahoo.co.in; Shastry, C. S.

2016-05-23

We study the theory of transmission of electrons through N delta potential barriers as well as wells. Some of the interesting features like the correlation between resonance peak positions and box states, number of peaks in transmission band and bound states are analyzed for locally periodic attractive, repulsive and pair of attractive and repulsive potentials.

Teaching Valence Shell Electron Pair Repulsion (VSEPR) Theory

ERIC Educational Resources Information Center

Talbot, Christopher; Neo, Choo Tong

2013-01-01

This "Science Note" looks at the way that the shapes of simple molecules can be explained in terms of the number of electron pairs in the valence shell of the central atom. This theory is formally known as valence shell electron pair repulsion (VSEPR) theory. The article explains the preferred shape of chlorine trifluoride (ClF3),…

Electronic Structure in Pi Systems: Part I. Huckel Theory with Electron Repulsion.

ERIC Educational Resources Information Center

Fox, Marye Anne; Matsen, F. A.

1985-01-01

Pi-CI theory is a simple, semi-empirical procedure which (like Huckel theory) treats pi and pseudo-pi orbitals; in addition, electron repulsion is explicitly included and molecular configurations are mixed. Results obtained from application of pi-CI to ethylene are superior to either the Huckel molecular orbital or valence bond theories. (JN)

CPT symmetry and antimatter gravity in general relativity

NASA Astrophysics Data System (ADS)

Villata, M.

2011-04-01

The gravitational behavior of antimatter is still unknown. While we may be confident that antimatter is self-attractive, the interaction between matter and antimatter might be either attractive or repulsive. We investigate this issue on theoretical grounds. Starting from the CPT invariance of physical laws, we transform matter into antimatter in the equations of both electrodynamics and gravitation. In the former case, the result is the well-known change of sign of the electric charge. In the latter, we find that the gravitational interaction between matter and antimatter is a mutual repulsion, i.e. antigravity appears as a prediction of general relativity when CPT is applied. This result supports cosmological models attempting to explain the Universe accelerated expansion in terms of a matter-antimatter repulsive interaction.

Classical and quantum analysis of repulsive singularities in four-dimensional extended supergravity

NASA Astrophysics Data System (ADS)

Gaida, I.; Hollmann, H. R.; Stewart, J. M.

1999-07-01

Non-minimal repulsive singularities (`repulsons') in extended supergravity theories are investigated. The short-distance antigravity properties of the repulsons are tested at the classical and the quantum level by a scalar test-particle. Using a partial wave expansion it is shown that the particle is totally reflected at the origin. A high-frequency incoming particle undergoes a phase shift of icons/Journals/Common/pi" ALT="pi" ALIGN="TOP"/>/2. However, the phase shift for a low-frequency particle depends upon the physical data of the repulson. The curvature singularity at a finite distance rh turns out to be transparent for the scalar test-particle and the coordinate singularity at the origin serves as the repulsive barrier to bounce back the particles.

One-loop quantum gravity repulsion in the early Universe.

PubMed

Broda, Bogusław

2011-03-11

Perturbative quantum gravity formalism is applied to compute the lowest order corrections to the classical spatially flat cosmological Friedmann-Lemaître-Robertson-Walker solution (for the radiation). The presented approach is analogous to the approach applied to compute quantum corrections to the Coulomb potential in electrodynamics, or rather to the approach applied to compute quantum corrections to the Schwarzschild solution in gravity. In the framework of the standard perturbative quantum gravity, it is shown that the corrections to the classical deceleration, coming from the one-loop graviton vacuum polarization (self-energy), have (UV cutoff free) opposite to the classical repulsive properties which are not negligible in the very early Universe. The repulsive "quantum forces" resemble those known from loop quantum cosmology.

Unified Description of Dynamics of a Repulsive Two-Component Fermi Gas

NASA Astrophysics Data System (ADS)

Grochowski, Piotr T.; Karpiuk, Tomasz; Brewczyk, Mirosław; Rzążewski, Kazimierz

2017-11-01

We study a binary spin mixture of a zero-temperature repulsively interacting Li 6 atoms using both the atomic-orbital and density-functional approaches. The gas is initially prepared in a configuration of two magnetic domains and we determine the frequency of the spin-dipole oscillations which are emerging after the repulsive barrier, initially separating the domains, is removed. We find, in agreement with recent experiment [G. Valtolina et al., Nat. Phys. 13, 704 (2017), 10.1038/nphys4108], the occurrence of a ferromagnetic instability in an atomic gas while the interaction strength between different spin states is increased, after which the system becomes ferromagnetic. The ferromagnetic instability is preceded by the softening of the spin-dipole mode.

Modeling and strain gauging of eddy current repulsion deicing systems

NASA Technical Reports Server (NTRS)

Smith, Samuel O.

1993-01-01

Work described in this paper confirms and extends work done by Zumwalt, et al., on a variety of in-flight deicing systems that use eddy current repulsion for repelling ice. Two such systems are known as electro-impulse deicing (EIDI) and the eddy current repulsion deicing strip (EDS). Mathematical models for these systems are discussed for their capabilities and limitations. The author duplicates a particular model of the EDS. Theoretical voltage, current, and force results are compared directly to experimental results. Dynamic strain measurements results are presented for the EDS system. Dynamic strain measurements near EDS or EIDI coils are complicated by the high magnetic fields in the vicinity of the coils. High magnetic fields induce false voltage signals out of the gages.

Sphere-to-rod transition of non-surface-active amphiphilic diblock copolymer micelles: a small-angle neutron scattering study.

PubMed

Kaewsaiha, Ploysai; Matsumoto, Kozo; Matsuoka, Hideki

2007-08-28

Micellization behavior of amphiphilic diblock copolymers with strong acid groups, poly(hydrogenated isoprene)-block-poly(styrenesulfonate), was investigated by small-angle neutron scattering (SANS). We have reported previously (Kaewsaiha, P.; Matsumoto, K.; Matsuoka, H. Langmuir 2005, 21, 9938) that this strongly ionic amphiphilic diblock copolymer shows almost no surface activity but forms micelles in water. In this study, the size, shape, and internal structures of the micelles formed by these unique copolymers in aqueous solution were duly investigated. The SANS data were well described by the theoretical form factor of a core-shell model and the Pedersen core-corona model. The micellar shape strongly depends on the hydrophobic chain length of the block copolymer. The polymer with the shortest hydrophobic chain was suggested to form spherical micelles, whereas the scattering curves of the longer hydrophobic chain polymers showed a q-1 dependence, reflecting the formation of rodlike micelles. Furthermore, the addition of salt at high concentration also induced the sphere-to-rod transition in micellar shape as a result of the shielding effect of electrostatic repulsion. The corona thickness was almost constant up to the critical salt concentration (around 0.2 M) and then decreased with further increases in salt concentration, which is in qualitatively agreement with existing theories. The spherical/rodlike micelle ratio was also constant up to the critical salt concentration and then decreased. The micelle size and shape of this unique polymer could be described by the common concept of the packing parameter, but the anomalously stable nature of the micelle (up to 1 M NaCl) is a special characteristic.

Thermodynamics, morphology, and kinetics of early-stage self-assembly of π-conjugated oligopeptides

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

None, None

Synthetic oligopeptides containing π-conjugated cores self-assemble novel materials with attractive electronic and photophysical properties. All-atom, explicit solvent molecular dynamics simulations of Asp-Phe-Ala-Gly-OPV3-Gly-Ala-Phe-Asp peptides were used to parameterize an implicit solvent model to simulate early-stage self-assembly. Under low-pH conditions, peptides assemble into β-sheet-like stacks with strongly favorable monomer association free energies of ΔF ≈ -25kBT. Aggregation at high-pH produces disordered aggregates destabilized by Coulombic repulsion between negatively charged Asp termini (ΔF ≈ -5kBT). In simulations of hundreds of monomers over 70 ns we observe the spontaneous formation of up to undecameric aggregates under low-pH conditions. Modeling assembly as a continuous-time Markovmore » process, we infer transition rates between different aggregate sizes and microsecond relaxation times for early-stage assembly. Our data suggests a hierarchical model of assembly in which peptides coalesce into small clusters over tens of nanoseconds followed by structural ripening and diffusion limited aggregation on longer time scales. This work provides new molecular-level understanding of early-stage assembly, and a means to study the impact of peptide sequence and aromatic core chemistry upon the thermodynamics, assembly kinetics, and morphology of the supramolecular aggregates.« less

Proteoglycans and neuronal migration in the cerebral cortex during development and disease

PubMed Central

Maeda, Nobuaki

2015-01-01

Chondroitin sulfate proteoglycans and heparan sulfate proteoglycans are major constituents of the extracellular matrix and the cell surface in the brain. Proteoglycans bind with many proteins including growth factors, chemokines, axon guidance molecules, and cell adhesion molecules through both the glycosaminoglycan and the core protein portions. The functions of proteoglycans are flexibly regulated due to the structural variability of glycosaminoglycans, which are generated by multiple glycosaminoglycan synthesis and modifying enzymes. Neuronal cell surface proteoglycans such as PTPζ, neuroglycan C and syndecan-3 function as direct receptors for heparin-binding growth factors that induce neuronal migration. The lectican family, secreted chondroitin sulfate proteoglycans, forms large aggregates with hyaluronic acid and tenascins, in which many signaling molecules and enzymes including matrix proteases are preserved. In the developing cerebrum, secreted chondroitin sulfate proteoglycans such as neurocan, versican and phosphacan are richly expressed in the areas that are strategically important for neuronal migration such as the striatum, marginal zone, subplate and subventricular zone in the neocortex. These proteoglycans may anchor various attractive and/or repulsive cues, regulating the migration routes of inhibitory neurons. Recent studies demonstrated that the genes encoding proteoglycan core proteins and glycosaminoglycan synthesis and modifying enzymes are associated with various psychiatric and intellectual disorders, which may be related to the defects of neuronal migration. PMID:25852466

Thermodynamics, morphology, and kinetics of early-stage self-assembly of π-conjugated oligopeptides

DOE PAGES

None, None

2016-03-22

Synthetic oligopeptides containing π-conjugated cores self-assemble novel materials with attractive electronic and photophysical properties. All-atom, explicit solvent molecular dynamics simulations of Asp-Phe-Ala-Gly-OPV3-Gly-Ala-Phe-Asp peptides were used to parameterize an implicit solvent model to simulate early-stage self-assembly. Under low-pH conditions, peptides assemble into β-sheet-like stacks with strongly favorable monomer association free energies of ΔF ≈ -25kBT. Aggregation at high-pH produces disordered aggregates destabilized by Coulombic repulsion between negatively charged Asp termini (ΔF ≈ -5kBT). In simulations of hundreds of monomers over 70 ns we observe the spontaneous formation of up to undecameric aggregates under low-pH conditions. Modeling assembly as a continuous-time Markovmore » process, we infer transition rates between different aggregate sizes and microsecond relaxation times for early-stage assembly. Our data suggests a hierarchical model of assembly in which peptides coalesce into small clusters over tens of nanoseconds followed by structural ripening and diffusion limited aggregation on longer time scales. This work provides new molecular-level understanding of early-stage assembly, and a means to study the impact of peptide sequence and aromatic core chemistry upon the thermodynamics, assembly kinetics, and morphology of the supramolecular aggregates.« less

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

Cheng, Chi-Yuan; Kausik, Ravinath; Han, Songi, E-mail: songi@chem.ucsb.edu

Elucidating the physical effect of cholesterol (Chol) on biological membranes is necessary towards rationalizing their structural and functional role in cell membranes. One of the debated questions is the role of hydration water in Chol-embedding lipid membranes, for which only little direct experimental data are available. Here, we study the hydration dynamics in a series of Chol-rich and depleted bilayer systems using an approach termed {sup 1}H Overhauser dynamic nuclear polarization (ODNP) NMR relaxometry that enables the sensitive and selective determination of water diffusion within 5–10 Å of a nitroxide-based spin label, positioned off the surface of the polar headgroupsmore » or within the nonpolar core of lipid membranes. The Chol-rich membrane systems were prepared from mixtures of Chol, dipalmitoyl phosphatidylcholine and/or dioctadecyl phosphatidylcholine lipid that are known to form liquid-ordered, raft-like, domains. Our data reveal that the translational diffusion of local water on the surface and within the hydrocarbon volume of the bilayer is significantly altered, but in opposite directions: accelerated on the membrane surface and dramatically slowed in the bilayer interior with increasing Chol content. Electron paramagnetic resonance (EPR) lineshape analysis shows looser packing of lipid headgroups and concurrently tighter packing in the bilayer core with increasing Chol content, with the effects peaking at lipid compositions reported to form lipid rafts. The complementary capability of ODNP and EPR to site-specifically probe the hydration dynamics and lipid ordering in lipid membrane systems extends the current understanding of how Chol may regulate biological processes. One possible role of Chol is the facilitation of interactions between biological constituents and the lipid membrane through the weakening or disruption of strong hydrogen-bond networks of the surface hydration layers that otherwise exert stronger repulsive forces, as reflected in faster surface water diffusivity. Another is the concurrent tightening of lipid packing that reduces passive, possibly unwanted, diffusion of ions and water across the bilayer.« less

Interactions and encapsulation of vitamins C, B3, and B6 with dendrimers in water.

PubMed

Boisselier, Elodie; Liang, Liyuan; Dalko-Csiba, Maria; Ruiz, Jaime; Astruc, Didier

2010-05-25

Titrations of commercial diaminobutane (DAB) and polyamidoamine (PAMAM) dendrimers by vitamins C (ascorbic acid, AA), B(3) (nicotinic acid), and B(6) (pyridoxine) were monitored by (1)H NMR spectroscopy using the chemical shifts of both dendrimer and vitamin protons and analyzed by comparison with the titration of propylamine. Quaternarizations of the terminal primary amino groups and intradendritic tertiary amino groups, which are nearly quantitative with vitamin C, were characterized by more or less sharp variations (Deltadelta) of the (1)H chemical shift (delta) at the equivalence points. The peripheral primary amino groups of the DAB dendrimers were quaternarized first, but not selectively, whereas a sharp chemical-shift variation was recorded for the inner methylene protons near the tertiary amines, thereby indicating encapsulation, when all the dendritic amines were quaternarized. With DAB-G5-64-NH(2), some excess acid is required to protonate the inner amino groups, presumably because of basicity decrease due to excess charge repulsion. On the other hand, this selectivity was not observed with PAMAM dendrimers. The special case of the titration of the dendrimers by vitamin B(6) indicates only dominant supramolecular hydrogen-bonding interactions and no quaternarization, with core amino groups being privileged, which indicates the strong tendency to encapsulate vitamins. With vitamin B(3), a carboxylic acid, titration of DAB-G3-16-NH(2) shows that only six peripheral amino groups are protonated on average, even with excess vitamin B(3), because protonation is all the more difficult due to increased charge repulsion, as positive charges accumulate around the dendrimer. Inner amino groups interact with this vitamin, however, thus indicating encapsulation presumably with supramolecular hydrogen bonding without much charge transfer.

Effective mass of elementary excitations in Galilean-invariant integrable models

DOE PAGES

Matveev, K. A.; Pustilnik, M.

2016-09-27

Here, we study low-energy excitations of one-dimensional Galilean-invariant models integrable by Bethe ansatz and characterized by nonsingular two-particle scattering phase shifts. We also prove that the curvature of the excitation spectra is described by the recently proposed phenomenological expression for the effective mass. These results apply to such models as the repulsive Lieb-Liniger model and the hyperbolic Calogero-Sutherland model.

Ab initio CI study of the electronic spectrum of bismuth iodide employing relativistic effective core potentials

NASA Astrophysics Data System (ADS)

Alekseyev, Aleksey B.; Das, Kalyan K.; Liebermann, Heinz-Peter; Buenker, Robert J.; Hirsch, Gerhard

1995-09-01

A relativistic CI treatment including spin-orbit coupling has been carried out for the low-lying electronic states of bismuth iodide, employing effective core potentials for both atoms. The X 3Σ- ground state is computed to have a zero-field splitting of 5096 cm -1, 1086 cm -1 less than the most recent measured values. The a 1Δ state is predicted to have a Te value of 12336 cm -1, and it is suggested on the basis of correlation effects that the true value should lie about 1000 cm -1 lower. This conclusion is also based in part on the finding that the computed BO +Te value of 24148 cm -1 overestimates the measured result by 759 cm -1. The latter state is shown to arise from an avoided crossing between the 1Σ + and 5ΠΛ- S states, which produces only a relatively shollow well and a slight barrier to dissociation. Because the 3Π state is repulsive, no other low-lying Ω = 0 + state is found in the spectrum, similarly as in SbI but in contrast to BiF. Due to the much greater spin-orbit effects in BiI, the composition of the lowest two excited 0 + states in terms of 1Σ+ and 3ΠΛ- S states is notably different than in SbI and this fact is important in understanding why the Te value of the lowest bound 0 + states of these two systems are so different. Transition probabilities have also been computed for various pairs of vibrational states. The radiative lifetime of the X 21 fine structure component is calculated to be 20.7 ms, which agrees well with a recent measured value of 20 ± 4 ms by Fink and Shestakov. In agreement with Colin et al.'s emperical rule, it is found that the b-X 2 transition is stronger than b-X 1, and this result also confirms an earlier theoretical analysis of this general phenomenon given by the authors.

Behavioural responses of krill and cod to artificial light in laboratory experiments

PubMed Central

Løkkeborg, S.; Humborstad, O-B.

2018-01-01

Most fishes and crustaceans respond to light, and artificial light sources may therefore be an efficient stimulus to manipulate behaviours in aquatic animals. It has been hypothesised that the catch efficiency of pots could be increased if prey, for example krill, can be attracted into the pots providing a visual stimulus and a source of live bait. To find which light characteristics are most attractive to krill, we tested the effects of light intensity and wavelength composition on Northern krill’s (Meganyctiphanes norvegica) behavioural response to an artificial light source. The most attractive individual wavelength was 530 nm (green light), while broadband (425–750 nm) white light was an equally attractive light source. The intensity of the emitted light did not appear to have a direct effect on attraction to the light source, however it did significantly increase swimming activity among the observed krill. The most promising light stimuli for krill were tested to determine whether they would have a repulsive or attractive effect on cod (Gadus morhua); These light stimuli appeared to have a slightly repulsive, but non-significant, effect on cod. However, we suggest that a swarm of krill attracted to an artificial light source may produce a more effective visual stimulus to foraging cod. PMID:29370231

Behavioural responses of krill and cod to artificial light in laboratory experiments.

PubMed

Utne-Palm, A C; Breen, M; Løkkeborg, S; Humborstad, O-B

2018-01-01

Most fishes and crustaceans respond to light, and artificial light sources may therefore be an efficient stimulus to manipulate behaviours in aquatic animals. It has been hypothesised that the catch efficiency of pots could be increased if prey, for example krill, can be attracted into the pots providing a visual stimulus and a source of live bait. To find which light characteristics are most attractive to krill, we tested the effects of light intensity and wavelength composition on Northern krill's (Meganyctiphanes norvegica) behavioural response to an artificial light source. The most attractive individual wavelength was 530 nm (green light), while broadband (425-750 nm) white light was an equally attractive light source. The intensity of the emitted light did not appear to have a direct effect on attraction to the light source, however it did significantly increase swimming activity among the observed krill. The most promising light stimuli for krill were tested to determine whether they would have a repulsive or attractive effect on cod (Gadus morhua); These light stimuli appeared to have a slightly repulsive, but non-significant, effect on cod. However, we suggest that a swarm of krill attracted to an artificial light source may produce a more effective visual stimulus to foraging cod.

Investigation of electric charge on inertial particle dynamics in turbulence

NASA Astrophysics Data System (ADS)

Lu, Jiang; Shaw, Raymond

2014-11-01

The behavior of electrically charged, inertial particles in homogeneous, isotropic turbulence is investigated. Both like-charged and oppositely-charged particle interactions are considered. Direct numerical simulations (DNS) of turbulence in a periodic box using the pseudospectral numerical method are performed, with Lagrangian tracking of the particles. We study effects of mutual electrostatic repulsion and attraction on the particle dynamics, as quantified by the radial distribution function (RDF) and the radial relative velocity. For the like-charged particle case, the Coulomb force leads to a short range repulsion behavior and an RDF reminiscent of that for a dilute gas. For the oppositely-charged particle case, the Coulomb force increases the RDF beyond that already occurring for neutral inertial particles. For both cases, the relative velocities are calculated as a function of particle separation distance and show distinct deviations from the expected scaling within the dissipation range. This research was supported by NASA Grant NNX113AF90G.

Meissner motor using high-Tc ceramic superconductors

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

Takeoka, A.; Ishikawa, A.; Suzuki, M.

1989-03-01

The authors developed a brand new superconducting motor using high-Tc ceramic superconductors for the first time. This motor utilizes the repulsive force caused by the Meissner effect, which appears below Tc and disappears above that, and is therefore referred to as the Meissner Motor. The motor rotated at a maximum speed of 40 rpm. Though the repulsive force to drive the motor increased with the decrease of temperature or the increase of the gradient magnetic field, it was only about 1.1 gf/g at 77 K in 3500 G/cm. The motor has a maximum torque of 5.0 gf-cm theoretically, but actuallymore » had a torque below 0.66 gf-cm, because it took some time to be cooled below Tc. The rotating speed of the motor was limited by heating ability and its torque was limited by cooling ability.« less

Wetting-Dewetting and Dispersion-Aggregation Transitions Are Distinct for Polymer Grafted Nanoparticles in Chemically Dissimilar Polymer Matrix.

PubMed

Martin, Tyler B; Mongcopa, Katrina Irene S; Ashkar, Rana; Butler, Paul; Krishnamoorti, Ramanan; Jayaraman, Arthi

2015-08-26

Simulations and experiments are conducted on mixtures containing polymer grafted nanoparticles in a chemically distinct polymer matrix, where the graft and matrix polymers exhibit attractive enthalpic interactions at low temperatures that become progressively repulsive as temperature is increased. Both coarse-grained molecular dynamics simulations, and X-ray scattering and neutron scattering experiments with deuterated polystyrene (dPS) grafted silica and poly(vinyl methyl ether) PVME matrix show that the sharp phase transition from (mixed) dispersed to (demixed) aggregated morphologies due to the increasingly repulsive effective interactions between the blend components is distinct from the continuous wetting-dewetting transition. Strikingly, this is unlike the extensively studied chemically identical graft-matrix composites, where the two transitions have been considered to be synonymous, and is also unlike the free (ungrafted) blends of the same graft and matrix homopolymers, where the wetting-dewetting is a sharp transition coinciding with the macrophase separation.

Thermal expansion in dispersion-bound molecular crystals

DOE PAGES

Ko, Hsin -Yu; DiStasio, Robert A.; Santra, Biswajit; ...

2018-05-18

In this paper, we explore how anharmonicity, nuclear quantum effects (NQE), many-body dispersion interactions, and Pauli repulsion influence thermal properties of dispersion-bound molecular crystals. Accounting for anharmonicity with ab initio molecular dynamics yields cell parameters accurate to within 2% of experiment for a set of pyridinelike molecular crystals at finite temperatures and pressures. From the experimental thermal expansion curve, we find that pyridine-I has a Debye temperature just above its melting point, indicating sizable NQE across the entire crystalline range of stability. We find that NQE lead to a substantial volume increase in pyridine-I (≈ 40% more than classical thermalmore » expansion at 153 K) and attribute this to intermolecular Pauli repulsion promoted by intramolecular quantum fluctuations. Finally, when predicting delicate properties such as the thermal expansivity, we show that many-body dispersion interactions and more sophisticated density functional approximations improve the accuracy of the theoretical model.« less

Thermal expansion in dispersion-bound molecular crystals

NASA Astrophysics Data System (ADS)

Ko, Hsin-Yu; DiStasio, Robert A.; Santra, Biswajit; Car, Roberto

2018-05-01

We explore how anharmonicity, nuclear quantum effects (NQE), many-body dispersion interactions, and Pauli repulsion influence thermal properties of dispersion-bound molecular crystals. Accounting for anharmonicity with ab initio molecular dynamics yields cell parameters accurate to within 2 % of experiment for a set of pyridinelike molecular crystals at finite temperatures and pressures. From the experimental thermal expansion curve, we find that pyridine-I has a Debye temperature just above its melting point, indicating sizable NQE across the entire crystalline range of stability. We find that NQE lead to a substantial volume increase in pyridine-I (≈40 % more than classical thermal expansion at 153 K) and attribute this to intermolecular Pauli repulsion promoted by intramolecular quantum fluctuations. When predicting delicate properties such as the thermal expansivity, we show that many-body dispersion interactions and more sophisticated density functional approximations improve the accuracy of the theoretical model.

The role of radial nodes of atomic orbitals for chemical bonding and the periodic table.

PubMed

Kaupp, Martin

2007-01-15

The role of radial nodes, or of their absence, in valence orbitals for chemical bonding and periodic trends is discussed from a unified viewpoint. In particular, we emphasize the special role of the absence of a radial node whenever a shell with angular quantum number l is occupied for the first time (lack of "primogenic repulsion"), as with the 1s, 2p, 3d, and 4f shells. Although the consequences of the very compact 2p shell (e.g. good isovalent hybridization, multiple bonding, high electronegativity, lone-pair repulsion, octet rule) are relatively well known, it seems that some of the aspects of the very compact 3d shell in transition-metal chemistry are less well appreciated, e.g., the often weakened and stretched bonds at equilibrium structure, the frequently colored complexes, and the importance of nondynamical electron-correlation effects in bonding. Copyright (c) 2006 Wiley Periodicals, Inc.

Conformist-contrarian interactions and amplitude dependence in the Kuramoto model

NASA Astrophysics Data System (ADS)

Lohe, M. A.

2014-11-01

We derive exact formulas for the frequency of synchronized oscillations in Kuramoto models with conformist-contrarian interactions, and determine necessary conditions for synchronization to occur. Numerical computations show that for certain parameters repulsive nodes behave as conformists, and that in other cases attractive nodes can display frustration, being neither conformist nor contrarian. The signs of repulsive couplings can be placed equivalently outside the sum, as proposed in Hong and Strogatz (2011 Phys. Rev. Lett. 106 054102), or inside the sum as in Hong and Strogatz (2012 Phys. Rev. E 85 056210), but the two models have different characteristics for small magnitudes of the coupling constants. In the latter case we show that the distributed coupling constants can be viewed as oscillator amplitudes which are constant in time, with the property that oscillators of small amplitude couple only weakly to connected nodes. Such models provide a means of investigating the effect of amplitude variations on synchronization properties.

Array of Synchronized Nano-Oscillators Based on Repulsion between Domain Wall and Skyrmion

NASA Astrophysics Data System (ADS)

Jin, Chendong; Wang, Jianbo; Wang, Weiwei; Song, Chengkun; Wang, Jinshuai; Xia, Haiyan; Liu, Qingfang

2018-04-01

Spin-transfer nano-oscillators (STNOs) are nanosized microwave signal generators based on spin-transfer torque and the magnetoresistance effect. So far, the low output power of STNOs is one of the key restrictive factors. Fabrication and synchronization of a multiple STNO array in one device is a promising way to increase the output power. However, previous studies have shown that only a limited number of STNOs achieve synchronization due to the complex coupling mechanism. In this work, we propose an alternative structure of STNOs based on the repulsion between the domain wall and the Skyrmion. It is found that the frequency tunability of this kind of STNO reaches up to 1.9 GHz. Moreover, we numerically demonstrate that the integrated arrays of STNOs can export synchronous signals, which is promising to potentially increase their total power. Our results provide alternatives for designing of Skyrmion-based devices and further improving the output power of STNOs.

Thermal expansion in dispersion-bound molecular crystals

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

Ko, Hsin -Yu; DiStasio, Robert A.; Santra, Biswajit

In this paper, we explore how anharmonicity, nuclear quantum effects (NQE), many-body dispersion interactions, and Pauli repulsion influence thermal properties of dispersion-bound molecular crystals. Accounting for anharmonicity with ab initio molecular dynamics yields cell parameters accurate to within 2% of experiment for a set of pyridinelike molecular crystals at finite temperatures and pressures. From the experimental thermal expansion curve, we find that pyridine-I has a Debye temperature just above its melting point, indicating sizable NQE across the entire crystalline range of stability. We find that NQE lead to a substantial volume increase in pyridine-I (≈ 40% more than classical thermalmore » expansion at 153 K) and attribute this to intermolecular Pauli repulsion promoted by intramolecular quantum fluctuations. Finally, when predicting delicate properties such as the thermal expansivity, we show that many-body dispersion interactions and more sophisticated density functional approximations improve the accuracy of the theoretical model.« less

Rate of Bubble Coalescence following Quasi-Static Approach: Screening and Neutralization of the Electric Double Layer

PubMed Central

Katsir, Yael; Marmur, Abraham

2014-01-01

Air-bubble coalescence in aqueous electrolytic solutions, following quasi-static approach, was studied in order to understand its slow rate in purified water and high rate in electrolytic solutions. The former is found to be due to surface charges, originating from the speciation of dissolved CO2, which sustain the electric double layer repulsion. Rapid coalescence in electrolytic solutions is shown to occur via two different mechanisms: (1) neutralization of the carbonaceous, charged species by acids; or (2) screening of the repulsive charge effects by salts and bases. The results do not indicate any ion specificity. They can be explained within the DLVO theory for the van der Waals and electric double layer interactions between particles, in contrast to observations of coalescence following dynamic approach. The present conclusions should serve as a reference point to understanding the dynamic behavior. PMID:24589528

Altering DNA-Programmable Colloidal Crystallization Paths by Modulating Particle Repulsion

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

Wang, Mary X.; Brodin, Jeffrey D.; Millan, Jaime A.

Colloidal crystal engineering with DNA can be used to realize precise control over nanoparticle (NP) arrangement. Here, we investigate a case of DNA-based assembly where the properties of DNA as a polyelectrolyte brush are employed to alter a hybridization-driven NP crystallization pathway. Using the co-assembly of DNA-conjugated proteins and spherical gold 2 nanoparticles (AuNPs) as a model system, we explore how steric repulsion between non-complementary, neighboring DNA-NPs due to overlapping DNA shells can influence their ligand-directed behavior. Specifically, our experimental data coupled with coarse-grained molecular dynamics (MD) simulations reveal that by changing factors related to NP repulsion, two structurally distinctmore » outcomes can be achieved. When steric repulsion between DNA-AuNPs is significantly greater than that between DNA-proteins, a lower packing density crystal lattice is favored over the structure that is predicted by design rules based on DNA-hybridization considerations alone. This is enabled by the large difference in DNA density on AuNPs versus proteins and can be tuned by modulating the flexibility, and thus conformational entropy, of the DNA on the constituent particles. At intermediate ligand flexibility, the crystallization pathways are energetically similar and the structural outcome can be adjusted using the density of DNA duplexes on DNA-AuNPs and by screening the Coulomb potential between them. Such lattices are shown to undergo dynamic reorganization upon changing salt concentration. These data help elucidate the structural considerations necessary for understanding repulsive forces in DNA-assembly and lay the groundwork for using them to increase architectural diversity in engineering colloidal crystals.« less

1,3-syn-Diaxial Repulsion of Typical Protecting Groups Used in Carbohydrate Chemistry in 3-O-Substituted Derivatives of Isopropyl d-Idopyranosides.

PubMed

Komarova, Bozhena S; Gerbst, Alexey G; Finogenova, Anastasiia M; Dmitrenok, Andrey S; Tsvetkov, Yury E; Nifantiev, Nikolay E

2017-09-01

The strength of 1,3-syn-diaxial repulsion was evaluated for main types of protecting groups (alkyl, silyl, and acyl) usually used in carbohydrate chemistry. As molecular probes for this study, derivatives of isopropyl 2-O-benzyl-4,6-O-benzylidene-α-d-idopyranoside bearing allyl, acetyl, and tert-butyldiphenylsilyl (TBDPS) protecting groups at O-3 were prepared from p-methoxyphenyl d-galactopyranoside. The equilibrium between O S 2 and 4 C 1 conformations in these compounds was investigated using 3 J H,H and 3 J C,H coupling constants that were determined from 1D 1 H NMR and 2D J-resolved HMBC spectra in various solvents. The analysis of the corresponding coupling constants calculated using DFT/B3LYP/pcJ-1 approximation applied to conformations optimized at DFT/B3LYP/6-311++G** level supported the investigation. Proportions of conformers in the equilibrium revealed the highest repulsion between the 3-allyloxy group and the isopropoxy aglycon and its dependence on the solvent polarity. Differences in the conformational behavior of 3-O-allyl and 3-O-acetyl-α-d-idopyranoside derivatives complied with the notion that higher electron density on O-3 increased 1,3-syn-diaxial repulsion. 3-O-TBDPS derivative existed mainly in 4 C 1 conformation. The attenuation of the 1,3-syn-diaxial repulsive interaction indicates that TBDPS has stereoelectronic properties that may have significance in context of fixing unnatural pyranoside conformation with the help of silyl groups but have been disregarded until now.

Effects of Interaction Imbalance in a Strongly Repulsive One-Dimensional Bose Gas

NASA Astrophysics Data System (ADS)

Barfknecht, R. E.; Foerster, A.; Zinner, N. T.

2018-05-01

We calculate the spatial distributions and the dynamics of a few-body two-component strongly interacting Bose gas confined to an effectively one-dimensional trapping potential. We describe the densities for each component in the trap for different interaction and population imbalances. We calculate the time evolution of the system and show that, for a certain ratio of interactions, the minority population travels through the system as an effective wave packet.

Superconducting Polarons and Bipolarons

NASA Astrophysics Data System (ADS)

Alexandrov, A. S.

The seminal work by Bardeen, Cooper and Schrieffer (BCS) extended further by Eliashberg to the intermediate coupling regime solved one of the major scientific problems of Condensed Matter Physics in the last century. The BCS theory provides qualitative and in many cases quantitative descriptions of low-temperature superconducting metals and their alloys, and some novel high-temperature superconductors like magnesium diboride. The theory has been extended by us to the strong-coupling regime where carriers are small lattice polarons and bipolarons. Here I review the multi-polaron strong-coupling theory of superconductivity. Attractive electron correlations, prerequisite to any superconductivity, are caused by an almost unretarded electron-phonon (e-ph) interaction sufficient to overcome the direct Coulomb repulsion in this regime. Low energy physics is that of small polarons and bipolarons, which are real-space electron (hole) pairs dressed by phonons. They are itinerant quasiparticles existing in the Bloch states attemperatures below the characteristic phonon frequency. Since there is almost no retardation (i.e. no Tolmachev-Morel-Anderson logarithm) reducing the Coulomb repulsion, e-ph interactions should be relatively strong to overcome the direct Coulomb repulsion, so carriers mustbe polaronic to form pairs in novel superconductors. I identify the long-range Fröhlich electron-phonon interaction as the most essential for pairing in superconducting cuprates. A number of key observations have been predicted or explained with polarons and bipolarons including unusual isotope effects and upper critical fields, normal state (pseudo)gaps and kinetic properties, normal state diamagnetism, and giant proximity effects. These and many other observations provide strong evidence for a novel state of electronic matter in layered cuprates, which is a charged Bose-liquid of small mobile bipolarons.

Determination of contact maps in proteins: A combination of structural and chemical approaches

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

Wołek, Karol; Cieplak, Marek, E-mail: mc@ifpan.edu.pl; Gómez-Sicilia, Àngel

2015-12-28

Contact map selection is a crucial step in structure-based molecular dynamics modelling of proteins. The map can be determined in many different ways. We focus on the methods in which residues are represented as clusters of effective spheres. One contact map, denoted as overlap (OV), is based on the overlap of such spheres. Another contact map, named Contacts of Structural Units (CSU), involves the geometry in a different way and, in addition, brings chemical considerations into account. We develop a variant of the CSU approach in which we also incorporate Coulombic effects such as formation of the ionic bridges andmore » destabilization of possible links through repulsion. In this way, the most essential and well defined contacts are identified. The resulting residue-residue contact map, dubbed repulsive CSU (rCSU), is more sound in its physico-chemical justification than CSU. It also provides a clear prescription for validity of an inter-residual contact: the number of attractive atomic contacts should be larger than the number of repulsive ones — a feature that is not present in CSU. However, both of these maps do not correlate well with the experimental data on protein stretching. Thus, we propose to use rCSU together with the OV map. We find that the combined map, denoted as OV+rCSU, performs better than OV. In most situations, OV and OV+rCSU yield comparable folding properties but for some proteins rCSU provides contacts which improve folding in a substantial way. We discuss the likely residue-specificity of the rCSU contacts. Finally, we make comparisons to the recently proposed shadow contact map, which is derived from different principles.« less

Chitosan-g-MPEG-modified alginate/chitosan hydrogel microcapsules: a quantitative study of the effect of polymer architecture on the resistance to protein adsorption.

PubMed

Zheng, Jia N; Xie, Hong G; Yu, Wei T; Liu, Xiu D; Xie, Wei Y; Zhu, Jing; Ma, Xiao J

2010-11-16

The chemical modification of the alginate/chitosan/alginate (ACA) hydrogel microcapsule with methoxy poly(ethylene glycol) (MPEG) was investigated to reduce nonspecific protein adsorption and improve biocompatibility in vivo. The graft copolymer chitosan-g-MPEG (CS-g-MPEG) was synthesized, and then alginate/chitosan/alginate/CS-g-MPEG (ACAC(PEG)) multilayer hydrogel microcapsules were fabricated by the layer-by-layer (LBL) polyelectrolyte self-assembly method. A quantitative study of the modification was carried out by the gel permeation chromatography (GPC) technique, and protein adsorption on the modified microcapsules was also investigated. The results showed that the apparent graft density of the MPEG side chain on the microcapsules decreased with increases in the degree of substitution (DS) and the MPEG chain length. During the binding process, the apparent graft density of CS-g-MPEG showed rapid growth-plateau-rapid growth behavior. CS-g-MPEG was not only bound to the surface but also penetrated a certain depth into the microcapsule membranes. The copolymers that penetrated the microcapsules made a smaller contribution to protein repulsion than did the copolymers on the surfaces of the microcapsules. The protein repulsion ability decreased with the increase in DS from 7 to 29% with the same chain length of MPEG 2K. CS-g-MPEG with MPEG 2K was more effective at protein repulsion than CS-g-MPEG with MPEG 550, having a similar DS below 20%. In this study, the microcapsules modified with CS-g-MPEG2K-DS7% had the lowest IgG adsorption of 3.0 ± 0.6 μg/cm(2), a reduction of 61% compared to that on the chitosan surface.

Regardless-of-Speed Superconducting LSM Controlled-Repulsive MAGLEV Vehicle

NASA Technical Reports Server (NTRS)

Yoshida, Kinjiro; Egashira, Tatsuya; Hirai, Ryuichi

1996-01-01

This paper proposes a new repulsive Maglev vehicle which a superconducting linear synchronous motor (LSM) can levitate and propel simultaneously, independently of the vehicle speeds. The combined levitation and propulsion control is carried out by controlling mechanical-load angle and armature-current. Dynamic simulations show successful operations with good ride-quality by using a compact control method proposed here.

Electrostatic forces in planetary rings

NASA Technical Reports Server (NTRS)

Goertz, C. K.; Shan, Linhua; Havnes, O.

1988-01-01

The average charge on a particle in a particle-plasma cloud, the plasma potential inside the cloud, and the Coulomb force acting on the particle are calculated. The net repulsive electrostatic force on a particle depends on the plasma density, temperature, density of particles, particle size, and the gradient of the particle density. In a uniformly dense ring the electrostatic repulsion is zero. It is also shown that the electrostatic force acts like a pressure force, that even a collisionless ring can be stable against gravitational collapse, and that a finite ring thickness does not necessarily imply a finite velocity dispersion. A simple criterion for the importance of electrostatic forces in planetary rings is derived which involves the calculation of the vertical ring thickness which would result if only electrostatic repulsion were responsible for the finite ring thickness. Electrostatic forces are entirely negligible in the main rings of Saturn and the E and G rings. They may also be negligible in the F ring. However, the Uranian rings and Jupiter's ring seem to be very much influenced by electrostatic repulsion. In fact, electrostatic forces could support a Jovian ring which is an order of magnitude more dense than observed.

From hydration repulsion to dry adhesion between asymmetric hydrophilic and hydrophobic surfaces

PubMed Central

Kanduč, Matej; Netz, Roland R.

2015-01-01

Using all-atom molecular dynamics (MD) simulations at constant water chemical potential in combination with basic theoretical arguments, we study hydration-induced interactions between two overall charge-neutral yet polar planar surfaces with different wetting properties. Whether the water film between the two surfaces becomes unstable below a threshold separation and cavitation gives rise to long-range attraction, depends on the sum of the two individual surface contact angles. Consequently, cavitation-induced attraction also occurs for a mildly hydrophilic surface interacting with a very hydrophobic surface. If both surfaces are very hydrophilic, hydration repulsion dominates at small separations and direct attractive force contribution can—if strong enough—give rise to wet adhesion in this case. In between the regimes of cavitation-induced attraction and hydration repulsion we find a narrow range of contact angle combinations where the surfaces adhere at contact in the absence of cavitation. This dry adhesion regime is driven by direct surface–surface interactions. We derive simple laws for the cavitation transition as well as for the transition between hydration repulsion and dry adhesion, which favorably compare with simulation results in a generic adhesion state diagram as a function of the two surface contact angles. PMID:26392526

The correlation between fragility, density, and atomic interaction in glass-forming liquids

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

Wang, Lijin; Guan, Pengfei, E-mail: pguan@csrc.ac.cn; Wang, W. H.

2016-07-21

The fragility that controls the temperature-dependent viscous properties of liquids as the glass transition is approached, in various glass-forming liquids with different softness of the repulsive part of atomic interactions at different densities, is investigated by molecular dynamic simulations. We show that the landscape of fragility in purely repulsive systems can be separated into three regions denoted as R{sub I,} R{sub II}, and R{sub III}, respectively, with qualitatively disparate dynamic behaviors: R{sub I} which can be described by “softness makes strong glasses,” R{sub II} where fragility is independent of softness and can only be tuned by density, and R{sub III}more » with constant fragility, suggesting that density plays an unexpected role for understanding the repulsive softness dependence of fragility. What is more important is that we unify the long-standing inconsistence with respect to the repulsive softness dependence of fragility by observing that a glass former can be tuned more fragile if nonperturbative attraction is added into it. Moreover, we find that the vastly dissimilar influences of attractive interaction on fragility could be estimated from the structural properties of related zero-temperature glasses.« less

Subsonic and Supersonic Effects in Bose-Einstein Condensate

NASA Technical Reports Server (NTRS)

Zak, Michail

2003-01-01

A paper presents a theoretical investigation of subsonic and supersonic effects in a Bose-Einstein condensate (BEC). The BEC is represented by a time-dependent, nonlinear Schroedinger equation that includes terms for an external confining potential term and a weak interatomic repulsive potential proportional to the number density of atoms. From this model are derived Madelung equations, which relate the quantum phase with the number density, and which are used to represent excitations propagating through the BEC. These equations are shown to be analogous to the classical equations of flow of an inviscid, compressible fluid characterized by a speed of sound (g/Po)1/2, where g is the coefficient of the repulsive potential and Po is the unperturbed mass density of the BEC. The equations are used to study the effects of a region of perturbation moving through the BEC. The excitations created by a perturbation moving at subsonic speed are found to be described by a Laplace equation and to propagate at infinite speed. For a supersonically moving perturbation, the excitations are found to be described by a wave equation and to propagate at finite speed inside a Mach cone.

EphA2 cleavage by MT1-MMP triggers single cancer cell invasion via homotypic cell repulsion

PubMed Central

Sugiyama, Nami; Gucciardo, Erika; Tatti, Olga; Varjosalo, Markku; Hyytiäinen, Marko; Gstaiger, Matthias

2013-01-01

Changes in EphA2 signaling can affect cancer cell–cell communication and motility through effects on actomyosin contractility. However, the underlying cell–surface interactions and molecular mechanisms of how EphA2 mediates these effects have remained unclear. We demonstrate here that EphA2 and membrane-anchored membrane type-1 matrix metalloproteinase (MT1-MMP) were selectively up-regulated and coexpressed in invasive breast carcinoma cells, where, upon physical interaction in same cell–surface complexes, MT1-MMP cleaved EphA2 at its Fibronectin type-III domain 1. This cleavage, coupled with EphA2-dependent Src activation, triggered intracellular EphA2 translocation, as well as an increase in RhoA activity and cell junction disassembly, which suggests an overall repulsive effect between cells. Consistent with this, cleavage-prone EphA2-D359I mutant shifted breast carcinoma cell invasion from collective to rounded single-cell invasion within collagen and in vivo. Up-regulated MT1-MMP also codistributed with intracellular EphA2 in invasive cells within human breast carcinomas. These results reveal a new proteolytic regulatory mechanism of cell–cell signaling in cancer invasion. PMID:23629968

Fisher information and steric effect: study of the internal rotation barrier of ethane.

PubMed

Esquivel, Rodolfo O; Liu, Shubin; Angulo, Juan Carlos; Dehesa, Jesús S; Antolín, Juan; Molina-Espíritu, Moyocoyani

2011-05-05

On the basis of a density-based quantification of the steric effect [Liu, S. B. J. Chem. Phys.2007, 126, 244103], the origin of the internal rotation barrier between the eclipsed and staggered conformers of ethane is systematically investigated in this work from an information-theoretical point of view by using the Fisher information measure in conjugated spaces. Two kinds of computational approaches are considered in this work: adiabatic (with optimal structure) and vertical (with fixed geometry). The analyses are performed systematically by following, in each case, the conformeric path by changing the dihedral angle from 0 to 180° . This is calculated at the HF, MP2, B3LYP, and CCSD(T) levels of theory and with several basis sets. Selected descriptors of the densities are utilized to support the observations. Our results show that in the adiabatic case the eclipsed conformer possesses a larger steric repulsion than the staggered conformer, but in the vertical cases the staggered conformer retains a larger steric repulsion. Our results verify the plausibility for defining and computing the steric effect in the post-Hartree-Fock level of theory according to the scheme proposed by Liu.

Systematic continuum-discretized coupled-channels calculations of total fusion for 6Li with targets 28Si, 59Co, 96Zr, 198Pt, and 209Bi: Effect of resonance states

NASA Astrophysics Data System (ADS)

Gómez Camacho, A.; Wang, Bing; Zhang, H. Q.

2018-05-01

Continuum discretized coupled-channel (CDCC) calculations of total fusion cross sections for reactions induced by the weakly bound nucleus 6Li with targets 28Si, 59Co, 96Zr, 198Pt, and 209Bi at energies around the Coulomb barrier are presented. In the cluster structure frame of 6Li→α +d , short-range absorption potentials are considered for the interactions between the α and d fragments with the targets. The effect of resonance (l =2 , Jπ=3+,2+,1+ ) and nonresonance states of 6Li on fusion is studied by using two approaches: (1) by omitting the resonance states from the full discretized CDCC breakup space and (2) by considering only the resonance subspace. A systematic analysis of the effect on fusion from resonance breakup couplings is carried out from light to heavy mass targets. Among other things, it is found that resonance breakup states produce strong repulsive polarization potentials that lead to fusion suppression. Couplings from nonresonance states give place to weak repulsive potentials at high energies; however, these become attractive for the heavier targets at low energies.

Modeling Chemistry for Effective Chemical Education: An Interview with Ronald J. Gillespie

ERIC Educational Resources Information Center

Cardellini, Liberato

2010-01-01

Ronald J. Gillespie, the inventor of the Valence Shell Electron Pair Repulsion (VSEPR) model, relates how his career as researcher in Christopher Ingold's laboratories started. Gillespie developed a passion for chemistry and chemical education, searching for more appropriate and interesting ways to transmit the essential knowledge and enthusiasm…

Paramagnetism Paradoxes: Projectable Demonstrations

ERIC Educational Resources Information Center

Sauls, Frederick C.; Vitz, Ed

2008-01-01

Drops of oil in Mn(SO[subscript 4])(aq) and drops of the solution in oil show opposite effects when brought near a rare earth magnet. Oxygen, nitrogen, and air bubbles atop water show expected attraction, repulsion, and null behavior, respectively. Air bubbles atop aqueous Mn(SO[subscript 4]) show paradoxical behavior because the magnet's…

Pipette-surface interaction: current enhancement and intrinsic force.

PubMed

Clarke, Richard W; Zhukov, Alexander; Richards, Owen; Johnson, Nicholas; Ostanin, Victor; Klenerman, David

2013-01-09

There is an intrinsic repulsion between glass and cell surfaces that allows noninvasive scanning ion conductance microscopy (SICM) of cells and which must be overcome in order to form the gigaseals used for patch clamping investigations of ion channels. However, the interactions of surfaces in physiological solutions of electrolytes, including the presence of this repulsion, for example, do not obviously agree with the standard Derjaguin-Landau-Verwey-Overbeek (DLVO) colloid theory accurate at much lower salt concentrations. In this paper we investigate the interactions of glass nanopipettes in this high-salt regime with a variety of surfaces and propose a way to resolve DLVO theory with the results. We demonstrate the utility of this understanding to SICM by topographically mapping a live cell's cytoskeleton. We also report an interesting effect whereby the ion current though a nanopipette can increase under certain conditions upon approaching an insulating surface, rather than decreasing as would be expected. We propose that this is due to electroosmotic flow separation, a high-salt electrokinetic effect. Overall these experiments yield key insights into the fundamental interactions that take place between surfaces in strong solutions of electrolytes.

Toys are me: children's extension of self to objects.

PubMed

Diesendruck, Gil; Perez, Reut

2015-01-01

Adults tend to believe that objects can function as extensions of people's selves. This belief has been demonstrated in that changes to people's sense of self affect their attachment to personally valuable objects, and vice-versa. Here we tested the development of this belief. In Study 1 we found that manipulating 5-year-olds' self-worth via positive or negative feedback on performance, affected their willingness to part with personally valuable objects, but had no effect vis-à-vis non-valuable objects. In Study 2 we found that 9-, but not 5-year-olds were more willing to give a personally valuable object to someone morally repulsive after the object had been cleaned of all remnants of the child's self, than before. Study 2b showed an analogous effect in 5-year-olds' willingness to receive an object from someone morally repulsive. These findings intimate that the extension of self to objects via contagion may derive not only from cultural values such as consumerism, materialism, or individualism, but also from basic human needs. Copyright © 2014 Elsevier B.V. All rights reserved.

The amphoteric effect on friction between the bovine cartilage/cartilage surfaces under slightly sheared hydration lubrication mode.

PubMed

Pawlak, Zenon; Gadomski, Adam; Sojka, Michal; Urbaniak, Wieslaw; Bełdowski, Piotr

2016-10-01

The amphoteric effect on the friction between the bovine cartilage/cartilage contacts has been found to be highly sensitive to the pH of an aqueous solution. The cartilage surface was characterized using a combination of the pH, wettability, as well as the interfacial energy and friction coefficient testing methods to support lamellar-repulsive mechanism of hydration lubrication. It has been confirmed experimentally that phospholipidic multi-bilayers are essentially described as lamellar frictionless lubricants protecting the surface of the joints against wear. At the hydrophilicity limit, the low friction would then be due to (a) lamellar slippage of bilayers and (b) a short-range (nanometer-scale) repulsion between the interfaces of negatively charged (PO4(-)) cartilage surfaces, and in addition, contribution of the extracellular matrix (ECM) collagen fibers, hyaluronate, proteoglycans aggregates (PGs), glycoprotein termed lubricin and finally, lamellar PLs phases. In this paper we demonstrate experimentally that the pH sensitivity of cartilage to friction provides a novel concept in joint lubrication on charged surfaces. Copyright © 2016 Elsevier B.V. All rights reserved.

Highly Effective Photonic Cue for Repulsive Axonal Guidance

PubMed Central

Black, Bryan J.; Gu, Ling; Mohanty, Samarendra K.

2014-01-01

In vivo nerve repair requires not only the ability to regenerate damaged axons, but most importantly, the ability to guide developing or regenerating axons along paths that will result in functional connections. Furthermore, basic studies in neuroscience and neuro-electronic interface design require the ability to construct in vitro neural circuitry. Both these applications require the development of a noninvasive, highly effective tool for axonal growth-cone guidance. To date, a myriad of technologies have been introduced based on chemical, electrical, mechanical, and hybrid approaches (such as electro-chemical, optofluidic flow and photo-chemical methods). These methods are either lacking in desired spatial and temporal selectivity or require the introduction of invasive external factors. Within the last fifteen years however, several attractive guidance cues have been developed using purely light based cues to achieve axonal guidance. Here, we report a novel, purely optical repulsive guidance technique that uses low power, near infrared light, and demonstrates the guidance of primary goldfish retinal ganglion cell axons through turns of up to 120 degrees and over distances of ∼90 µm. PMID:24717339

Highly effective photonic cue for repulsive axonal guidance.

PubMed

Black, Bryan J; Gu, Ling; Mohanty, Samarendra K

2014-01-01

In vivo nerve repair requires not only the ability to regenerate damaged axons, but most importantly, the ability to guide developing or regenerating axons along paths that will result in functional connections. Furthermore, basic studies in neuroscience and neuro-electronic interface design require the ability to construct in vitro neural circuitry. Both these applications require the development of a noninvasive, highly effective tool for axonal growth-cone guidance. To date, a myriad of technologies have been introduced based on chemical, electrical, mechanical, and hybrid approaches (such as electro-chemical, optofluidic flow and photo-chemical methods). These methods are either lacking in desired spatial and temporal selectivity or require the introduction of invasive external factors. Within the last fifteen years however, several attractive guidance cues have been developed using purely light based cues to achieve axonal guidance. Here, we report a novel, purely optical repulsive guidance technique that uses low power, near infrared light, and demonstrates the guidance of primary goldfish retinal ganglion cell axons through turns of up to 120 degrees and over distances of ∼90 µm.

Effective Electrostatic Interactions Between Two Overall Neutral Surfaces with Quenched Charge Heterogeneity Over Atomic Length Scale

NASA Astrophysics Data System (ADS)

Zhou, S.

2017-12-01

Using Monte Carlo results as a reference, a classical density functional theory ( CDFT) is shown to reliably predict the forces between two heterogeneously charged surfaces immersed in an electrolyte solution, whereas the Poisson-Boltzmann ( PB) theory is demonstrated to deteriorate obviously for the same system even if the system parameters considered fall within the validity range of the PB theory in the homogeneously charged surfaces. By applying the tested CDFT, we study the effective electrostatic potential of mean force ( EPMF) between two face-face planar and hard surfaces of zero net charge on which positive and negative charges are separated and considered to present as discontinuous spots on the inside edges of the two surfaces. Main conclusions are summarized as follows: (i) strength of the EPMF in the surface charge separation case is very sensitively and positively correlated with the surface charge separation level and valency of the salt ion. Particularly, the charge separation level and the salt ion valency have a synergistic effect, which makes high limit of the EPMF strength in the surface charge separation case significantly go beyond that of the ideal homogeneously charged surface counterpart at average surface charge density similar to the average surface positive or negative charge density in the charge separation case. (ii) The surface charge distribution patterns mainly influence sign of the EPMF: symmetrical and asymmetrical patterns induce repulsive and attractive (at small distances) EPMF, respectively; but with low valency salt ions and low charge separation level the opposite may be the case. With simultaneous presence of both higher valency cation and anion, the EPMF can be repulsive at intermediate distances for asymmetrical patterns. (iii) Salt ion size has a significant impact, which makes the EPMF tend to become more and more repulsive with the ion diameter regardless of the surface charge distribution patterns and the valency of the salt ion; whereas if the 1:1 type electrolyte and the symmetrical patterns are considered, then the opposite may be the case. All of these findings can be explained self-consistently from several perspectives: an excess adsorption of the salt ions (induced by the surface charge separation) serving to raise the osmotic pressure between the plates, configuration fine-tuning in the thinner ion adsorption layer driven by the energy decrease principle, direct Coulombic interactions operating between charged objects on the two face-to-face plates involved, and net charge strength in the ion adsorption layer responsible for the net electrostatic repulsion.

Dynamic mechanism of equivalent conductivity minimum of electrolyte solution

NASA Astrophysics Data System (ADS)

Yamaguchi, T.; Matsuoka, T.; Koda, S.

2011-10-01

The theory on electric conductivity of electrolyte solutions we have developed [T. Yamaguchi, T. Matsuoka, and S. Koda, J. Chem. Phys. 127, 064508 (2007)] is applied to a model electrolyte solution that shows a minimum of equivalent conductivity as the function of concentration [T. Yamaguchi, T. Akatsuka, and S. Koda, J. Chem. Phys. 134, 244506 (2011)]. The theory succeeds in reproducing the equivalent conductivity minimum, whereas the mode-coupling theory (MCT) underestimates the conductivity in the low-concentration regime. The theory can also reproduce the decrease in the relaxation time of conductivity with increasing the concentration we have demonstrated with a Brownian dynamics simulation. A detailed analysis shows that the relaxation of the conductivity occurs through two processes. The faster one corresponds to the collision between a cation and an anion, and the slower one does to the polarization of the ionic atmosphere. The increase in the equivalent conductivity with concentration is attributed to the decrease in the effect of the ionic atmosphere, which is in turn explained by the fact that the counter ion cannot penetrate into the repulsive core when the Debye screening length is compatible or smaller than the ionic diameter. The same mechanism is also observed in MCT calculation with static structure factor determined by mean-spherical approximation.

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

Ishige, Ryohei; Williams, Gregory A.; Higaki, Yuji

A molded film of single-component polymer-grafted nanoparticles (SPNP), consisting of a spherical silica core and densely grafted polymer chains bearing hydrogen-bonding side groups capable of physical crosslinking, was investigated byin situultra-small-angle X-ray scattering (USAXS) measurement during a uniaxial stretching process. Static USAXS revealed that the molded SPNP formed a highly oriented twinned face-centered cubic (f.c.c.) lattice structure with the [11-1] plane aligned nearly parallel to the film surface in the initial state. Structural analysis ofin situUSAXS using a model of uniaxial deformation induced by rearrangement of the nanoparticles revealed that the f.c.c. lattice was distorted in the stretching direction inmore » proportion to the macroscopic strain until the strain reached 35%, and subsequently changed into other f.c.c. lattices with different orientations. The lattice distortion and structural transition behavior corresponded well to the elastic and plastic deformation regimes, respectively, observed in the stress–strain curve. The attractive interaction of the hydrogen bond is considered to form only at the top surface of the shell and then plays an effective role in cross-linking between nanoparticles. The rearrangement mechanism of the nanoparticles is well accounted for by a strong repulsive interaction between the densely grafted polymer shells of neighboring particles.« less

Understanding the influence of capillary waves on solvation at the liquid-vapor interface

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

Rane, Kaustubh, E-mail: rane@csi.tu-darmstadt.de; Vegt, Nico F. A. van der

2016-03-21

This work investigates the question if surface capillary waves (CWs) affect interfacial solvation thermodynamic properties that determine the propensity of small molecules toward the liquid-vapor interface. We focus on (1) the evaluation of these properties from molecular simulations in a practical manner and (2) understanding them from the perspective of theories in solvation thermodynamics, especially solvent reorganization effects. Concerning the former objective, we propose a computational method that exploits the relationship between an external field acting on the liquid-vapor interface and the magnitude of CWs. The system considered contains the solvent, an externally applied field (f) and the solute moleculemore » fixed at a particular location. The magnitude of f is selected to induce changes in CWs. The difference between the solvation free energies computed in the presence and in the absence of f is then shown to quantify the contribution of CWs to interfacial solvation. We describe the implementation of this method in the canonical ensemble by using a Lennard-Jones solvent and a non-ionic solute. Results are shown for three types of solutes that differ in the nature of short-ranged repulsive (hard-core) interactions. Overall, we observe that CWs have a negligible or very small effect on the interfacial solvation free energy of a solute molecule fixed near the liquid-vapor interface for the above systems. We also explain how the effects of pinning or dampening of CWs caused by a fixed solute are effectively compensated and do not contribute to the solvation free energy.« less

First-principles binary diffusion coefficients for H, H 2 and four normal alkanes + N 2

DOE PAGES

Jasper, Ahren W.; Kamarchik, Eugene; Miller, James A.; ...

2014-09-30

Collision integrals related to binary (dilute gas) diffusion are calculated classically for six species colliding with N 2. The most detailed calculations make no assumptions regarding the complexity of the potential energy surface, and the resulting classical collision integrals are in excellent agreement with previous semiclassical results for H + N 2 and H 2 + N 2 and with recent experimental results for C n H 2n+2 + N 2, n = 2–4. The detailed classical results are used to test the accuracy of three simplifying assumptions typically made when calculating collision integrals: (1) approximating the intermolecular potential asmore » isotropic, (2) neglecting the internal structure of the colliders (i.e., neglecting inelasticity), and (3) employing unphysical R –12 repulsive interactions. The effect of anisotropy is found to be negligible for H + N 2 and H 2 + N 2 (in agreement with previous quantum mechanical and semiclassical results for systems involving atomic and diatomic species) but is more significant for larger species at low temperatures. For example, the neglect of anisotropy decreases the diffusion coefficient for butane + N 2 by 15% at 300 K. The neglect of inelasticity, in contrast, introduces only very small errors. Approximating the repulsive wall as an unphysical R –12 interaction is a significant source of error at all temperatures for the weakly interacting systems H + N 2 and H 2 + N 2, with errors as large as 40%. For the normal alkanes in N 2, which feature stronger interactions, the 12/6 Lennard–Jones approximation is found to be accurate, particularly at temperatures above –700 K where it predicts the full-dimensional result to within 5% (although with somewhat different temperature dependence). Overall, the typical practical approach of assuming isotropic 12/6 Lennard–Jones interactions is confirmed to be suitable for combustion applications except for weakly interacting systems, such as H + N 2. For these systems, anisotropy and inelasticity can safely be neglected but a more detailed description of the repulsive wall is required for quantitative predictions. Moreover, a straightforward approach for calculating effective isotropic potentials with realistic repulsive walls is described. An analytic expression for the calculated diffusion coefficient for H + N 2 is presented and is estimated to have a 2-sigma error bar of only 0.7%.« less

Authentic Assessment Tool for the Measurement of Students' Understanding of the Valence Shell Electron Pair Repulsion Theory

ERIC Educational Resources Information Center

Wuttisela, Karntarat

2017-01-01

There are various types of instructional media related to Valence Shell Electron Pair Repulsion (VSEPR) but there is a lack of diversity of resources devoted to assessment. This research presents an assessment and comparison of students' understanding of VSEPR theory before and after tuition involving the use of the foam molecule model (FMM) and…

A magnetic bearing based on eddy-current repulsion

NASA Technical Reports Server (NTRS)

Nikolajsen, J. L.

1987-01-01

This paper describes a new type of electromagnetic bearing, called the Eddy-Current Bearing, which works by repulsion between fixed AC-electromagnets and a conducting rotor. The following advantages are expected: inherent stability, higher load carrying capacity than DC-electromagnetic bearings, simultaneous radial, angular and thrust support, motoring and generating capability, and backup mode of operation in case of primary power failure. A prototype is under construction.

Stability of matter-wave solitons in optical lattices

NASA Astrophysics Data System (ADS)

Ali, Sk. Golam; Roy, S. K.; Talukdar, B.

2010-08-01

We consider localized states of both single- and two-component Bose-Einstein condensates (BECs) confined in a potential resulting from the superposition of linear and nonlinear optical lattices and make use of Vakhitov-Kolokolov criterion to investigate the effect of nonlinear lattice on the stability of the soliton solutions in the linear optical lattice (LOL). For the single-component case we show that a weak nonlinear lattice has very little effect on the stability of such solitons while sufficiently strong nonlinear optical lattice (NOL) squeezes them to produce narrow bound states. For two-component condensates we find that when the strength of the NOL (γ1) is less than that of the LOL (V0) a relatively weak intra-atomic interaction (IAI) has little effect on the stability of the component solitons. This is true for both attractive and repulsive IAI. A strong attractive IAI, however, squeezes the BEC solitons while a similar repulsive IAI makes the component solitons wider. For γ1 > V0, only a strong attractive IAI squeezes the BEC solitons but the squeezing effect is less prominent than that found for γ1 < V0. We make useful checks on the results of our semianalytical stability analysis by solving the appropriate Gross-Pitaevskii equations numerically.

Cosmological evolution of a complex scalar field with repulsive or attractive self-interaction

NASA Astrophysics Data System (ADS)

Suárez, Abril; Chavanis, Pierre-Henri

2017-03-01

We study the cosmological evolution of a complex scalar field with a self-interaction potential V (|φ |2) , possibly describing self-gravitating Bose-Einstein condensates, using a fully general relativistic treatment. We generalize the hydrodynamic representation of the Klein-Gordon-Einstein equations in the weak field approximation developed in our previous paper [A. Suárez and P.-H. Chavanis, Phys. Rev. D 92, 023510 (2015), 10.1103/PhysRevD.92.023510]. We establish the general equations governing the evolution of a spatially homogeneous complex scalar field in an expanding background. We show how they can be simplified in the fast oscillation regime (equivalent to the Thomas-Fermi, or semiclassical, approximation) and derive the equation of state of the scalar field in parametric form for an arbitrary potential V (|φ |2) . We explicitly consider the case of a quartic potential with repulsive or attractive self-interaction. For repulsive self-interaction, the scalar field undergoes a stiff matter era followed by a pressureless dark matter era in the weakly self-interacting regime and a stiff matter era followed by a radiationlike era and a pressureless dark matter era in the strongly self-interacting regime. For attractive self-interaction, the scalar field undergoes an inflation era followed by a stiff matter era and a pressureless dark matter era in the weakly self-interacting regime and an inflation era followed by a cosmic stringlike era and a pressureless dark matter era in the strongly self-interacting regime (the inflation era is suggested, not demonstrated). We also find a peculiar branch on which the scalar field emerges suddenly at a nonzero scale factor with a finite energy density. At early times, it behaves as a gas of cosmic strings. At later times, it behaves as dark energy with an almost constant energy density giving rise to a de Sitter evolution. This is due to spintessence. We derive the effective cosmological constant produced by the scalar field. Throughout the paper, we analytically characterize the transition scales of the scalar field and establish the domain of validity of the fast oscillation regime. We analytically confirm and complement the important results of Li, Rindler-Daller, and Shapiro [Phys. Rev. D 89, 083536 (2014), 10.1103/PhysRevD.89.083536]. We determine the phase diagram of a scalar field with repulsive or attractive self-interaction. We show that the transition between the weakly self-interacting regime and the strongly self-interacting regime depends on how the scattering length of the bosons compares with their effective Schwarzschild radius. We also constrain the parameters of the scalar field from astrophysical and cosmological observations. Numerical applications are made for ultralight bosons without self-interaction (fuzzy dark matter), for bosons with repulsive self-interaction, and for bosons with attractive self-interaction (QCD axions and ultralight axions).

Quantitative determination of pairing interactions for high-temperature superconductivity in cuprates

PubMed Central

Bok, Jin Mo; Bae, Jong Ju; Choi, Han-Yong; Varma, Chandra M.; Zhang, Wentao; He, Junfeng; Zhang, Yuxiao; Yu, Li; Zhou, X. J.

2016-01-01

A profound problem in modern condensed matter physics is discovering and understanding the nature of fluctuations and their coupling to fermions in cuprates, which lead to high-temperature superconductivity and the invariably associated strange metal state. We report the quantitative determination of normal and pairing self-energies, made possible by laser-based angle-resolved photoemission measurements of unprecedented accuracy and stability. Through a precise inversion procedure, both the effective interactions in the attractive d-wave symmetry and the repulsive part in the full symmetry are determined. The latter is nearly angle-independent. Near Tc, both interactions are nearly independent of frequency and have almost the same magnitude over the complete energy range of up to about 0.4 eV, except for a low-energy feature at around 50 meV that is present only in the repulsive part, which has less than 10% of the total spectral weight. Well below Tc, they both change similarly, with superconductivity-induced features at low energies. Besides finding the pairing self-energy and the attractive interactions for the first time, these results expose the central paradox of the problem of high Tc: how the same frequency-independent fluctuations can dominantly scatter at angles ±π/2 in the attractive channel to give d-wave pairing and lead to angle-independent repulsive scattering. The experimental results are compared with available theoretical calculations based on antiferromagnetic fluctuations, the Hubbard model, and quantum-critical fluctuations of the loop-current order. PMID:26973872

Orientation-crowding within contours.

PubMed

Glen, James C; Dakin, Steven C

2013-07-15

We examined how crowding (the breakdown of object recognition in the periphery caused by interference from "clutter") depends on the global arrangement of target and distracting flanker elements. Specifically we probed orientation discrimination using a near-vertical target Gabor flanked by two vertical distractor Gabors (one above and one below the target). By applying variable (opposite-sign) horizontal offsets to the positions of the two flankers we arranged the elements so that on some trials they formed contours with the target and on others they did not. While the presence of flankers generally elevated orientation discrimination thresholds for the target we observe maximal crowding not when flanker and targets were co-aligned but when a small spatial offset was applied to flanker location, so that contours formed between flanker and targets only when the target orientation was cued. We also report that observers' orientation judgments are biased, with target orientation appearing either attracted or repulsed by the global/contour orientation. A second experiment reveals that the sign of this effect is dependent both on observer and on eccentricity. In general, the magnitude of repulsion is reduced with eccentricity but whether this becomes attraction (of element orientation to contour orientation) is dependent on observer. We note however that across observers and eccentricities, the magnitude of repulsion correlates positively with the amount of release from crowding observed with co-aligned targets and flankers, supporting the notion of fluctuating bias as the basis for elevated crowding within contours.

Partial synchronization of relaxation oscillators with repulsive coupling in autocatalytic integrate-and-fire model and electrochemical experiments

NASA Astrophysics Data System (ADS)

Kori, Hiroshi; Kiss, István Z.; Jain, Swati; Hudson, John L.

2018-04-01

Experiments and supporting theoretical analysis are presented to describe the synchronization patterns that can be observed with a population of globally coupled electrochemical oscillators close to a homoclinic, saddle-loop bifurcation, where the coupling is repulsive in the electrode potential. While attractive coupling generates phase clusters and desynchronized states, repulsive coupling results in synchronized oscillations. The experiments are interpreted with a phenomenological model that captures the waveform of the oscillations (exponential increase) followed by a refractory period. The globally coupled autocatalytic integrate-and-fire model predicts the development of partially synchronized states that occur through attracting heteroclinic cycles between out-of-phase two-cluster states. Similar behavior can be expected in many other systems where the oscillations occur close to a saddle-loop bifurcation, e.g., with Morris-Lecar neurons.

Quantum liquids get thin

NASA Astrophysics Data System (ADS)

Ferrier-Barbut, Igor; Pfau, Tilman

2018-01-01

A liquid exists when interactions that attract its constituent particles to each other are counterbalanced by a repulsion acting at higher densities. Other characteristics of liquids are short-range correlations and the existence of surface tension (1). Ultracold atom experiments provide a privileged platform with which to observe exotic states of matter, but the densities are far too low to obtain a conventional liquid because the atoms are too far apart to create repulsive forces arising from the Pauli exclusion principle of the atoms' internal electrons. The observation of quantum liquid droplets in an ultracold mixture of two quantum fluids is now reported on page 301 of this issue by Cabrera et al. (2) and a recent preprint by Semeghini et al. (3). Unlike conventional liquids, these liquids arise from a weak attraction and repulsive many-body correlations in the mixtures.

Deformation of Water by a Magnetic Field

NASA Astrophysics Data System (ADS)

Chen, Zijun; Dahlberg, E. Dan

2011-03-01

After the discovery that superconducting magnets could levitate diamagnetic objects,1,2 researchers became interested in measuring the repulsion of diamagnetic fluids in strong magnetic fields,3-5 which was given the name "The Moses Effect."5 Both for the levitation experiments and the quantitative studies on liquids, the large magnetic fields necessary were produced by superconducting magnets.

Roles of additives and surface control in slurry atomization

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

Tsai, S.C.

1990-03-01

This quarterly report describes a quantitative correlation between the flow behavior index of a micronized coal slurry and the interparticular van der Waals attraction force as measured by the Hamaker constant. Preliminary results on the effects of interparticular electrostatic repulsion and the liquid viscosity on both the flow behavior and the relative viscosity are also presented.

Study of Electromagnetic Repulsion Switch to High Speed Reclosing and Recover Time Characteristics of Superconductor

NASA Astrophysics Data System (ADS)

Koyama, Tomonori; Kaiho, Katsuyuki; Yamaguchi, Iwao; Yanabu, Satoru

Using a high-temperature superconductor, we constructed and tested a model superconducting fault current limiter (SFCL). The superconductor and vacuum interrupter as the commutation switch were connected in parallel using a bypass coil. When the fault current flows in this equipment, the superconductor is quenched and the current is then transferred to the parallel coil due to the voltage drop in the superconductor. This large current in the parallel coil actuates the magnetic repulsion mechanism of the vacuum interrupter and the current in the superconductor is broken. Using this equipment, the current flow time in the superconductor can be easily minimized. On the other hand, the fault current is also easily limited by large reactance of the parallel coil. This system has many merits. So, we introduced to electromagnetic repulsion switch. There is duty of high speed re-closing after interrupting fault current in the electrical power system. So the SFCL should be recovered to superconducting state before high speed re-closing. But, superconductor generated heat at the time of quench. It takes time to recover superconducting state. Therefore it is a matter of recovery time. In this paper, we studied recovery time of superconductor. Also, we proposed electromagnetic repulsion switch with reclosing system.

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

Electron attraction mediated by Coulomb repulsion.

PubMed

Hamo, A; Benyamini, A; Shapir, I; Khivrich, I; Waissman, J; Kaasbjerg, K; Oreg, Y; von Oppen, F; Ilani, S

2016-07-21

One of the defining properties of electrons is their mutual Coulomb repulsion. However, in solids this basic property may change; for example, in superconductors, the coupling of electrons to lattice vibrations makes the electrons attract one another, leading to the formation of bound pairs. Fifty years ago it was proposed that electrons can be made attractive even when all of the degrees of freedom in the solid are electronic, by exploiting their repulsion from other electrons. This attraction mechanism, termed 'excitonic', promised to achieve stronger and more exotic superconductivity. Yet, despite an extensive search, experimental evidence for excitonic attraction has yet to be found. Here we demonstrate this attraction by constructing, from the bottom up, the fundamental building block of the excitonic mechanism. Our experiments are based on quantum devices made from pristine carbon nanotubes, combined with cryogenic precision manipulation. Using this platform, we demonstrate that two electrons can be made to attract each other using an independent electronic system as the 'glue' that mediates attraction. Owing to its tunability, our system offers insights into the underlying physics, such as the dependence of the emergent attraction on the underlying repulsion, and the origin of the pairing energy. We also demonstrate transport signatures of excitonic pairing. This experimental demonstration of excitonic pairing paves the way for the design of exotic states of matter.

Electron attraction mediated by Coulomb repulsion

NASA Astrophysics Data System (ADS)

Hamo, A.; Benyamini, A.; Shapir, I.; Khivrich, I.; Waissman, J.; Kaasbjerg, K.; Oreg, Y.; von Oppen, F.; Ilani, S.

2016-07-01

One of the defining properties of electrons is their mutual Coulomb repulsion. However, in solids this basic property may change; for example, in superconductors, the coupling of electrons to lattice vibrations makes the electrons attract one another, leading to the formation of bound pairs. Fifty years ago it was proposed that electrons can be made attractive even when all of the degrees of freedom in the solid are electronic, by exploiting their repulsion from other electrons. This attraction mechanism, termed ‘excitonic’, promised to achieve stronger and more exotic superconductivity. Yet, despite an extensive search, experimental evidence for excitonic attraction has yet to be found. Here we demonstrate this attraction by constructing, from the bottom up, the fundamental building block of the excitonic mechanism. Our experiments are based on quantum devices made from pristine carbon nanotubes, combined with cryogenic precision manipulation. Using this platform, we demonstrate that two electrons can be made to attract each other using an independent electronic system as the ‘glue’ that mediates attraction. Owing to its tunability, our system offers insights into the underlying physics, such as the dependence of the emergent attraction on the underlying repulsion, and the origin of the pairing energy. We also demonstrate transport signatures of excitonic pairing. This experimental demonstration of excitonic pairing paves the way for the design of exotic states of matter.

Interaction potential between a helium atom and metal surfaces

NASA Technical Reports Server (NTRS)

Takada, Y.; Kohn, W.

1985-01-01

By employing an S-matrix theory for evanescent waves, the repulsive potential between a helium atom and corrugated metal surfaces has been calculated. P-wave interactions and intra-atomic correlation effects were found to be very important. The corrugation part of the interaction potential is much weaker than predicted by the effective-medium theory. Application to Cu, Ni, and Ag (110) surfaces gives good agreement with experiment without any adjustable parameters.

The three-body problem with short-range interactions

NASA Astrophysics Data System (ADS)

Nielsen, E.; Fedorov, D. V.; Jensen, A. S.; Garrido, E.

2001-06-01

The quantum mechanical three-body problem is studied for general short-range interactions. We work in coordinate space to facilitate accurate computations of weakly bound and spatially extended systems. Hyperspherical coordinates are used in both the interpretation and as an integral part of the numerical method. Universal properties and model independence are discussed throughout the report. We present an overview of the hyperspherical adiabatic Faddeev equations. The wave function is expanded on hyperspherical angular eigenfunctions which in turn are found numerically using the Faddeev equations. We generalize the formalism to any dimension of space d greater or equal to two. We present two numerical techniques for solving the Faddeev equations on the hypersphere. These techniques are effective for short and intermediate/large distances including use for hard core repulsive potentials. We study the asymptotic limit of large hyperradius and derive the analytic behaviour of the angular eigenvalues and eigenfunctions. We discuss four applications of the general method. We first analyze the Efimov and Thomas effects for arbitrary angular momenta and for arbitrary dimensions d. Second we apply the method to extract the general behaviour of weakly bound three-body systems in two dimensions. Third we illustrate the method in three dimensions by structure computations of Borromean halo nuclei, the hypertriton and helium molecules. Fourth we investigate in three dimensions three-body continuum properties of Borromean halo nuclei and recombination reactions of helium atoms as an example of direct relevance for the stability of Bose-Einstein condensates.

Rheology of attractive emulsions

NASA Astrophysics Data System (ADS)

Datta, Sujit S.; Gerrard, Dustin D.; Rhodes, Travers S.; Mason, Thomas G.; Weitz, David A.

2011-10-01

We show how attractive interactions dramatically influence emulsion rheology. Unlike the repulsive case, attractive emulsions below random close packing, φRCP, can form soft gel-like elastic solids. However, above φRCP, attractive and repulsive emulsions have similar elasticities. Such compressed attractive emulsions undergo an additional shear-driven relaxation process during yielding. Our results suggest that attractive emulsions begin to yield at weak points through the breakage of bonds, and, above φRCP, also undergo droplet configurational rearrangements.

Rheology of attractive emulsions.

PubMed

Datta, Sujit S; Gerrard, Dustin D; Rhodes, Travers S; Mason, Thomas G; Weitz, David A

2011-10-01

We show how attractive interactions dramatically influence emulsion rheology. Unlike the repulsive case, attractive emulsions below random close packing, φ(RCP), can form soft gel-like elastic solids. However, above φ(RCP), attractive and repulsive emulsions have similar elasticities. Such compressed attractive emulsions undergo an additional shear-driven relaxation process during yielding. Our results suggest that attractive emulsions begin to yield at weak points through the breakage of bonds, and, above φ(RCP), also undergo droplet configurational rearrangements.

Liquid state isomorphism, Rosenfeld-Tarazona temperature scaling, and Riemannian thermodynamic geometry.

PubMed

Mausbach, Peter; Köster, Andreas; Vrabec, Jadran

2018-05-01

Aspects of isomorph theory, Rosenfeld-Tarazona temperature scaling, and thermodynamic geometry are comparatively discussed on the basis of the Lennard-Jones potential. The first two approaches approximate the high-density fluid state well when the repulsive interparticle interactions become dominant, which is typically the case close to the freezing line. However, previous studies of Rosenfeld-Tarazona scaling for the isochoric heat capacity and its relation to isomorph theory reveal deviations for the temperature dependence. It turns out that a definition of a state region in which repulsive interactions dominate is required for achieving consistent results. The Riemannian thermodynamic scalar curvature R allows for such a classification, indicating predominantly repulsive interactions by R>0. An analysis of the isomorphic character of the freezing line and the validity of Rosenfeld-Tarazona temperature scaling show that these approaches are consistent only in a small state region.

Strength of the repulsive part of the interatomic potential determines fragility in metallic liquids

NASA Astrophysics Data System (ADS)

Pueblo, Christopher E.; Sun, Minhua; Kelton, K. F.

2017-08-01

The dynamical behaviour of liquids is frequently characterized by the fragility, which can be defined from the temperature dependence of the shear viscosity, η (ref. ). For a strong liquid, the activation energy for η changes little with cooling towards the glass transition temperature, Tg. The change is much greater in fragile liquids, with the activation energy becoming very large near Tg. While fragility is widely recognized as an important concept--believed, for example, to play an important role in glass formation--the microscopic origin of fragility is poorly understood. Here, we present new experimental evidence showing that fragility reflects the strength of the repulsive part of the interatomic potential, which can be determined from the steepness of the pair distribution function near the hard-sphere cutoff. On the basis of an analysis of scattering data from ten different metallic alloy liquids, we show that stronger liquids have steeper repulsive potentials.

Inverse problem of flame surface properties of wood using a repulsive particle swarm optimization algorithm

NASA Astrophysics Data System (ADS)

Yoon, Kyung-Beom; Park, Won-Hee

2015-04-01

The convective heat transfer coefficient and surface emissivity before and after flame occurrence on a wood specimen surface and the flame heat flux were estimated using the repulsive particle swarm optimization algorithm and cone heater test results. The cone heater specified in the ISO 5660 standards was used, and six cone heater heat fluxes were tested. Preservative-treated Douglas fir 21 mm in thickness was used as the wood specimen in the tests. This study confirmed that the surface temperature of the specimen, which was calculated using the convective heat transfer coefficient, surface emissivity and flame heat flux on the wood specimen by a repulsive particle swarm optimization algorithm, was consistent with the measured temperature. Considering the measurement errors in the surface temperature of the specimen, the applicability of the optimization method considered in this study was evaluated.

Looking through the mirror: optical microcavity-mirror image photonic interaction.

PubMed

Shi, Lei; Xifré-Pérez, E; García de Abajo, F J; Meseguer, F

2012-05-07

Although science fiction literature and art portray extraordinary stories of people interacting with their images behind a mirror, we know that they are not real and belong to the realm of fantasy. However, it is well known that charges or magnets near a good electrical conductor experience real attractive or repulsive forces, respectively, originating in the interaction with their images. Here, we show strong interaction between an optical microcavity and its image under external illumination. Specifically, we use silicon nanospheres whose high refractive index makes well-defined optical resonances feasible. The strong interaction produces attractive and repulsive forces depending on incident wavelength, cavity-metal separation and resonance mode symmetry. These intense repulsive photonic forces warrant a new kind of optical levitation that allows us to accurately manipulate small particles, with important consequences for microscopy, optical sensing and control of light by light at the nanoscale.

Analysis on Patterns of Globally Coupled Phase Oscillators with Attractive and Repulsive Interactions

NASA Astrophysics Data System (ADS)

Wang, Peng-Fei; Ruan, Xiao-Dong; Xu, Zhong-Bin; Fu, Xin

2015-11-01

The Hong-Strogatz (HS) model of globally coupled phase oscillators with attractive and repulsive interactions reflects the fact that each individual (oscillator) has its own attitude (attractive or repulsive) to the same environment (mean field). Previous studies on HS model focused mainly on the stable states on Ott-Antonsen (OA) manifold. In this paper, the eigenvalues of the Jacobi matrix of each fixed point in HS model are explicitly derived, with the aim to understand the local dynamics around each fixed point. Phase transitions are described according to relative population and coupling strength. Besides, the dynamics off OA manifold is studied. Supported by the National Basic Research Program of China under Grant No. 2015CB057301, the Applied Research Project of Public Welfare Technology of Zhejiang Province under Grant No. 201SC31109 and China Postdoctoral Science Foundation under Grant No. 2014M560483

Scattering of matter waves in spatially inhomogeneous environments

DOE PAGES

Tsitoura, F.; Krüger, P.; Kevrekidis, P. G.; ...

2015-03-30

In this article, we study scattering of quasi-one-dimensional matter waves at an interface of two spatial domains, one with repulsive and one with attractive interatomic interactions. It is shown that the incidence of a Gaussian wave packet from the repulsive to the attractive region gives rise to generation of a soliton train. More specifically, the number of emergent solitons can be controlled, e.g., by the variation of the amplitude or the width of the incoming wave packet. Furthermore, we study the reflectivity of a soliton incident from the attractive region to the repulsive one. We find the reflection coefficient numericallymore » and employ analytical methods, which treat the soliton as a particle (for moderate and large amplitudes) or a quasilinear wave packet (for small amplitudes), to determine the critical soliton momentum (as a function of the soliton amplitude) for which total reflection is observed.« less

Eliciting positive, negative and mixed emotional states: A film library for affective scientists.

PubMed

Samson, Andrea C; Kreibig, Sylvia D; Soderstrom, Blake; Wade, A Ayanna; Gross, James J

2016-08-01

We describe the creation of a film library designed for researchers interested in positive (amusing), negative (repulsive), mixed (amusing and repulsive) and neutral emotional states. Three hundred 20- to 33-second film clips videotaped by amateurs were selected from video-hosting websites and screened in laboratory studies by 75 female participants on self-reported amusement and repulsion (Experiments 1 and 2). On the basis of pre-defined cut-off values, 51 positive, 39 negative, 59 mixed and 50 neutral film clips were selected. These film clips were then presented to 411 male and female participants in a large online study to identify film clips that reliably induced the target emotions (Experiment 3). Depending on the goal of the study, researchers may choose positive, negative, mixed or neutral emotional film clips on the basis of Experiments 1 and 2 or Experiment 3 ratings.

Tan's contact and the phase distribution of repulsive Fermi gases: Insights from quantum chromodynamics noise analyses

NASA Astrophysics Data System (ADS)

Porter, William J.; Drut, Joaquín E.

2017-05-01

Path-integral analyses originally pioneered in the study of the complex-phase problem afflicting lattice calculations of finite-density quantum chromodynamics are generalized to nonrelativistic Fermi gases with repulsive interactions. Using arguments similar to those previously applied to relativistic theories, we show that the analogous problem in nonrelativistic systems manifests itself naturally in Tan's contact as a nontrivial cancellation between terms with varied dependence on extensive thermodynamic quantities. We analyze that case under the assumption of a Gaussian phase distribution, which is supported by our Monte Carlo calculations and perturbative considerations. We further generalize these results to observables other than the contact, as well as to polarized systems and systems with fixed particle number. Our results are quite general in that they apply to repulsive multicomponent fermions, they are independent of dimensionality or trapping potential, and they hold in the ground state as well as at finite temperature.

Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states.

PubMed

Pinjari, Rahul V; Delcey, Mickaël G; Guo, Meiyuan; Odelius, Michael; Lundberg, Marcus

2014-09-28

The metal L-edge (2p → 3d) X-ray absorption spectra are affected by a number of different interactions: electron-electron repulsion, spin-orbit coupling, and charge transfer between metal and ligands, which makes the simulation of spectra challenging. The core restricted active space (RAS) method is an accurate and flexible approach that can be used to calculate X-ray spectra of a wide range of medium-sized systems without any symmetry constraints. Here, the applicability of the method is tested in detail by simulating three ferric (3d(5)) model systems with well-known electronic structure, viz., atomic Fe(3+), high-spin [FeCl6](3-) with ligand donor bonding, and low-spin [Fe(CN)6](3-) that also has metal backbonding. For these systems, the performance of the core RAS method, which does not require any system-dependent parameters, is comparable to that of the commonly used semi-empirical charge-transfer multiplet model. It handles orbitally degenerate ground states, accurately describes metal-ligand interactions, and includes both single and multiple excitations. The results are sensitive to the choice of orbitals in the active space and this sensitivity can be used to assign spectral features. A method has also been developed to analyze the calculated X-ray spectra using a chemically intuitive molecular orbital picture.

Binary collision approximations for the memory function for density fluctuations in equilibrium atomic liquids

NASA Astrophysics Data System (ADS)

Noah, Joyce E.

Time correlation functions of density fluctuations of liquids at equilibrium can be used to relate the microscopic dynamics of a liquid to its macroscopic transport properties. Time correlation functions are especially useful since they can be generated in a variety of ways, from scattering experiments to computer simulation to analytic theory. The kinetic theory of fluctuations in equilibrium liquids is an analytic theory for calculating correlation functions using memory functions. In this work, we use a diagrammatic formulation of the kinetic theory to develop a series of binary collision approximations for the collisional part of the memory function. We define binary collisions as collisions between two distinct density fluctuations whose identities are fixed during the duration of a collsion. R approximations are for the short time part of the memory function, and build upon the work of Ranganathan and Andersen. These approximations have purely repulsive interactions between the fluctuations. The second type of approximation, RA approximations, is for the longer time part of the memory function, where the density fluctuations now interact via repulsive and attractive forces. Although RA approximations are a natural extension of R approximations, they permit two density fluctuations to become trapped in the wells of the interaction potential, leading to long-lived oscillatory behavior, which is unphysical. Therefore we consider S approximations which describe binary particles which experience the random effect of the surroundings while interacting via repulsive or repulsive and attractive interactions. For each of these approximations for the memory function we numerically solve the kinetic equation to generate correlation functions. These results are compared to molecular dynamics results for the correlation functions. Comparing the successes and failures of the different approximations, we conclude that R approximations give more accurate intermediate and long time results while RA and S approximations do particularly well at predicting the short time behavior. Lastly, we also develop a series of non-graphically derived approximations and use an optimization procedure to determine the underlying memory function from the simulation data. These approaches provide valuable information about the memory function that will be used in the development of future kinetic theories.

Spatial temperature gradients guide axonal outgrowth

PubMed Central

Black, Bryan; Vishwakarma, Vivek; Dhakal, Kamal; Bhattarai, Samik; Pradhan, Prabhakar; Jain, Ankur; Kim, Young-tae; Mohanty, Samarendra

2016-01-01

Formation of neural networks during development and regeneration after injury depends on accuracy of axonal pathfinding, which is primarily believed to be influenced by chemical cues. Recently, there is growing evidence that physical cues can play crucial role in axonal guidance. However, detailed mechanism involved in such guidance cues is lacking. By using weakly-focused near-infrared continuous wave (CW) laser microbeam in the path of an advancing axon, we discovered that the beam acts as a repulsive guidance cue. Here, we report that this highly-effective at-a-distance guidance is the result of a temperature field produced by the near-infrared laser light absorption. Since light absorption by extracellular medium increases when the laser wavelength was red shifted, the threshold laser power for reliable guidance was significantly lower in the near-infrared as compared to the visible spectrum. The spatial temperature gradient caused by the near-infrared laser beam at-a-distance was found to activate temperature-sensitive membrane receptors, resulting in an influx of calcium. The repulsive guidance effect was significantly reduced when extracellular calcium was depleted or in the presence of TRPV1-antagonist. Further, direct heating using micro-heater confirmed that the axonal guidance is caused by shallow temperature-gradient, eliminating the role of any non-photothermal effects. PMID:27460512

Spatial temperature gradients guide axonal outgrowth

NASA Astrophysics Data System (ADS)

Black, Bryan; Vishwakarma, Vivek; Dhakal, Kamal; Bhattarai, Samik; Pradhan, Prabhakar; Jain, Ankur; Kim, Young-Tae; Mohanty, Samarendra

2016-07-01

Formation of neural networks during development and regeneration after injury depends on accuracy of axonal pathfinding, which is primarily believed to be influenced by chemical cues. Recently, there is growing evidence that physical cues can play crucial role in axonal guidance. However, detailed mechanism involved in such guidance cues is lacking. By using weakly-focused near-infrared continuous wave (CW) laser microbeam in the path of an advancing axon, we discovered that the beam acts as a repulsive guidance cue. Here, we report that this highly-effective at-a-distance guidance is the result of a temperature field produced by the near-infrared laser light absorption. Since light absorption by extracellular medium increases when the laser wavelength was red shifted, the threshold laser power for reliable guidance was significantly lower in the near-infrared as compared to the visible spectrum. The spatial temperature gradient caused by the near-infrared laser beam at-a-distance was found to activate temperature-sensitive membrane receptors, resulting in an influx of calcium. The repulsive guidance effect was significantly reduced when extracellular calcium was depleted or in the presence of TRPV1-antagonist. Further, direct heating using micro-heater confirmed that the axonal guidance is caused by shallow temperature-gradient, eliminating the role of any non-photothermal effects.

Effective interactions between soft-repulsive colloids: experiments, theory, and simulations.

PubMed

Mohanty, Priti S; Paloli, Divya; Crassous, Jérôme J; Zaccarelli, Emanuela; Schurtenberger, Peter

2014-03-07

We describe a combined experimental, theoretical, and simulation study of the structural correlations between cross-linked highly monodisperse and swollen Poly(N-isopropylacrylamide) microgel dispersions in the fluid phase in order to obtain the effective pair-interaction potential between the microgels. The density-dependent experimental pair distribution functions g(r)'s are deduced from real space studies using fluorescent confocal microscopy and compared with integral equation theory and molecular dynamics computer simulations. We use a model of Hertzian spheres that is capable to well reproduce the experimental pair distribution functions throughout the fluid phase, having fixed the particle size and the repulsive strength. Theoretically, a monodisperse system is considered whose properties are calculated within the Rogers-Young closure relation, while in the simulations the role of polydispersity is taken into account. We also discuss the various effects arising from the finite resolution of the microscope and from the noise coming from the fast Brownian motion of the particles at low densities, and compare the information content from data taken in 2D and 3D through a comparison with the corresponding simulations. Finally different potential shapes, recently adopted in studies of microgels, are also taken into account to assess which ones could also be used to describe the structure of the microgel fluid.

Repulsion and absorption of the Σ -nucleus potential for Σ--5He in the 6Li(π-,K+) reaction

NASA Astrophysics Data System (ADS)

Harada, Toru; Honda, Ryotaro; Hirabayashi, Yoshiharu

2018-02-01

We study phenomenologically inclusive spectra of the 6Li(π-,K+) reaction at 1.2 GeV/c within a distorted-wave impulse approximation with the optimal Fermi-averaging π-p →K+Σ-t matrix. We attempt to clarify the property of a Σ -nucleus potential for Σ--5He by comparing the calculated spectra with the data of the J-PARC E10 experiment. The result shows that the repulsive and absorptive components of the Σ--5He potential provide the ability to explain the data of the continuum spectra in Σ and Λ regions; the strengths of VΣ=+30 ±10 MeV and WΣ=-26 ±2 MeV are favored within the Woods-Saxon potential, consistent with analyses for heavier nuclei. Effects of the size and potential range for Σ--5He in the neutron excess of (N -Z )/(N +Z )= 0.2 are also discussed.

A numerical study of attraction/repulsion collective behavior models: 3D particle analyses and 1D kinetic simulations

NASA Astrophysics Data System (ADS)

Vecil, Francesco; Lafitte, Pauline; Rosado Linares, Jesús

2013-10-01

We study at particle and kinetic level a collective behavior model based on three phenomena: self-propulsion, friction (Rayleigh effect) and an attractive/repulsive (Morse) potential rescaled so that the total mass of the system remains constant independently of the number of particles N. In the first part of the paper, we introduce the particle model: the agents are numbered and described by their position and velocity. We identify five parameters that govern the possible asymptotic states for this system (clumps, spheres, dispersion, mills, rigid-body rotation, flocks) and perform a numerical analysis on the 3D setting. Then, in the second part of the paper, we describe the kinetic system derived as the limit from the particle model as N tends to infinity; we propose, in 1D, a numerical scheme for the simulations, and perform a numerical analysis devoted to trying to recover asymptotically patterns similar to those emerging for the equivalent particle systems, when particles originally evolved on a circle.

Gauche effect in 1,2-difluoroethane. Hyperconjugation, bent bonds, steric repulsion.

PubMed

Goodman, Lionel; Gu, Hongbing; Pophristic, Vojislava

2005-02-17

Natural bond orbital deletion calculations show that whereas the gauche preference arises from vicinal hyperconjugative interaction between anti C-H bonds and C-F* antibonds, the cis C-H/C-F* interactions are substantial (approximately 25% of the anti interaction). The established significantly >60 degrees FCCF dihedral angle for the equilibrium conformer can then be rationalized in terms of the hyperconjugation model alone by taking into account both anti interactions that maximize near 60 degrees and the smaller cis interactions that maximize at a much larger dihedral angle. This explanation does not invoke repulsive forces to rationalize the 72 degrees equilibrium conformer angle. The relative minimum energy for the trans conformer is the consequence of a balance between decreasing hyperconjugative stabilization and decreasing steric destabilization as the FCCF torsional angle approaches 180 degrees . The torsional coordinate is predicted to be strongly contaminated by CCF bending, with the result that approximately half of the trans --> gauche stabilization energy stems from mode coupling.

Suicide risk factors for young adults: testing a model across ethnicities.

PubMed

Gutierrez, P M; Rodriguez, P J; Garcia, P

2001-06-01

A general path model based on existing suicide risk research was developed to test factors contributing to current suicidal ideation in young adults. A sample of 673 undergraduate students completed a packet of questionnaires containing the Beck Depression Inventory, Adult Suicidal Ideation Questionnaire, and Multi-Attitude Suicide Tendency Scale. They also provided information on history of suicidality and exposure to attempted and completed suicide in others. Structural equation modeling was used to test the fit of the data to the hypothesized model. Goodness-of-fit indices were adequate and supported the interactive effects of exposure, repulsion by life, depression, and history of self-harm on current ideation. Model fit for three subgroups based on race/ethnicity (i.e., White, Black, and Hispanic) determined that repulsion by life and depression function differently across groups. Implications of these findings for current methods of suicide risk assessment and future research are discussed in the context of the importance of culture.

Current quantization and fractal hierarchy in a driven repulsive lattice gas.

PubMed

Rotondo, Pietro; Sellerio, Alessandro Luigi; Glorioso, Pietro; Caracciolo, Sergio; Cosentino Lagomarsino, Marco; Gherardi, Marco

2017-11-01

Driven lattice gases are widely regarded as the paradigm of collective phenomena out of equilibrium. While such models are usually studied with nearest-neighbor interactions, many empirical driven systems are dominated by slowly decaying interactions such as dipole-dipole and Van der Waals forces. Motivated by this gap, we study the nonequilibrium stationary state of a driven lattice gas with slow-decayed repulsive interactions at zero temperature. By numerical and analytical calculations of the particle current as a function of the density and of the driving field, we identify (i) an abrupt breakdown transition between insulating and conducting states, (ii) current quantization into discrete phases where a finite current flows with infinite differential resistivity, and (iii) a fractal hierarchy of excitations, related to the Farey sequences of number theory. We argue that the origin of these effects is the competition between scales, which also causes the counterintuitive phenomenon that crystalline states can melt by increasing the density.

Shear thinning in non-Brownian suspensions.

PubMed

Chatté, Guillaume; Comtet, Jean; Niguès, Antoine; Bocquet, Lydéric; Siria, Alessandro; Ducouret, Guylaine; Lequeux, François; Lenoir, Nicolas; Ovarlez, Guillaume; Colin, Annie

2018-02-14

We study the flow of suspensions of non-Brownian particles dispersed into a Newtonian solvent. Combining capillary rheometry and conventional rheometry, we evidence a succession of two shear thinning regimes separated by a shear thickening one. Through X-ray radiography measurements, we show that during each of those regimes, the flow remains homogeneous and does not involve particle migration. Using a quartz-tuning fork based atomic force microscope, we measure the repulsive force profile and the microscopic friction coefficient μ between two particles immersed into the solvent, as a function of normal load. Coupling measurements from those three techniques, we propose that (1) the first shear-thinning regime at low shear rates occurs for a lubricated rheology and can be interpreted as a decrease of the effective volume fraction under increasing particle pressures, due to short-ranged repulsive forces and (2) the second shear thinning regime after the shear-thickening transition occurs for a frictional rheology and can be interpreted as stemming from a decrease of the microscopic friction coefficient at large normal load.

Merging of the Dirac points in electronic artificial graphene

NASA Astrophysics Data System (ADS)

Feilhauer, J.; Apel, W.; Schweitzer, L.

2015-12-01

Theory predicts that graphene under uniaxial compressive strain in an armchair direction should undergo a topological phase transition from a semimetal into an insulator. Due to the change of the hopping integrals under compression, both Dirac points shift away from the corners of the Brillouin zone towards each other. For sufficiently large strain, the Dirac points merge and an energy gap appears. However, such a topological phase transition has not yet been observed in normal graphene (due to its large stiffness) neither in any other electronic system. We show numerically and analytically that such a merging of the Dirac points can be observed in electronic artificial graphene created from a two-dimensional electron gas by application of a triangular lattice of repulsive antidots. Here, the effect of strain is modeled by tuning the distance between the repulsive potentials along the armchair direction. Our results show that the merging of the Dirac points should be observable in a recent experiment with molecular graphene.

Skyrmion-skyrmion and skyrmion-edge repulsions in skyrmion-based racetrack memory

NASA Astrophysics Data System (ADS)

Zhang, Xichao; Zhao, G. P.; Fangohr, Hans; Liu, J. Ping; Xia, W. X.; Xia, J.; Morvan, F. J.

2015-01-01

Magnetic skyrmions are promising for building next-generation magnetic memories and spintronic devices due to their stability, small size and the extremely low currents needed to move them. In particular, skyrmion-based racetrack memory is attractive for information technology, where skyrmions are used to store information as data bits instead of traditional domain walls. Here we numerically demonstrate the impacts of skyrmion-skyrmion and skyrmion-edge repulsions on the feasibility of skyrmion-based racetrack memory. The reliable and practicable spacing between consecutive skyrmionic bits on the racetrack as well as the ability to adjust it are investigated. Clogging of skyrmionic bits is found at the end of the racetrack, leading to the reduction of skyrmion size. Further, we demonstrate an effective and simple method to avoid the clogging of skyrmionic bits, which ensures the elimination of skyrmionic bits beyond the reading element. Our results give guidance for the design and development of future skyrmion-based racetrack memory.

Development of a High-speed Electromagnetic Repulsion Mechanism for High-voltage Vacuum Circuit Breakers

NASA Astrophysics Data System (ADS)

Tsukima, Mitsuru; Takeuchi, Toshie; Koyama, Kenichi; Yoshiyasu, Hajimu

This paper presents a design and testing of a new high-speed electromagnetic driving mechanism for a high-voltage vacuum circuit breaker (VCB). This mechanism is based on a high-speed electromagnetic repulsion and a permanent magnet spring (PMS). This PMS is introduced instead of the conventional disk spring due to its low spring energy and more suitable force characteristics for VCB application. The PMS has been optimally designed by the 3d non-linear finite-elements magnetic field analysis and investigated its internal friction and eddy-current effect. Furthermore, we calculated the dynamic of this mechanism coupling with the electromagnetic field and circuit analysis, in order to satisfy the operating characteristics—contact velocity, response time and so on, required for the high-speed VCB. A prototype VCB, which was built based on the above analysis shows sufficient operating performance. Finally, the short circuit interruption tests were carried out with this prototype breaker, and we have been able to verify its satisfying performance.

Current quantization and fractal hierarchy in a driven repulsive lattice gas

NASA Astrophysics Data System (ADS)

Rotondo, Pietro; Sellerio, Alessandro Luigi; Glorioso, Pietro; Caracciolo, Sergio; Cosentino Lagomarsino, Marco; Gherardi, Marco

2017-11-01

Driven lattice gases are widely regarded as the paradigm of collective phenomena out of equilibrium. While such models are usually studied with nearest-neighbor interactions, many empirical driven systems are dominated by slowly decaying interactions such as dipole-dipole and Van der Waals forces. Motivated by this gap, we study the nonequilibrium stationary state of a driven lattice gas with slow-decayed repulsive interactions at zero temperature. By numerical and analytical calculations of the particle current as a function of the density and of the driving field, we identify (i) an abrupt breakdown transition between insulating and conducting states, (ii) current quantization into discrete phases where a finite current flows with infinite differential resistivity, and (iii) a fractal hierarchy of excitations, related to the Farey sequences of number theory. We argue that the origin of these effects is the competition between scales, which also causes the counterintuitive phenomenon that crystalline states can melt by increasing the density.

Effective cytoplasmic release of siRNA from liposomal carriers by controlling the electrostatic interaction of siRNA with a charge-invertible peptide, in response to cytoplasmic pH

NASA Astrophysics Data System (ADS)

Itakura, Shoko; Hama, Susumu; Matsui, Ryo; Kogure, Kentaro

2016-05-01

Condensing siRNA with cationic polymers is a major strategy used in the development of siRNA carriers that can avoid degradation by nucleases and achieve effective delivery of siRNA into the cytoplasm. However, ineffective release of siRNA from such condensed forms into the cytoplasm is a limiting step for induction of RNAi effects, and can be attributed to tight condensation of siRNA with the cationic polymers, due to potent electrostatic interactions. Here, we report that siRNA condensed with a slightly acidic pH-sensitive peptide (SAPSP), whose total charge is inverted from positive to negative in response to cytoplasmic pH, is effectively released via electrostatic repulsion of siRNA with negatively charged SAPSP at cytoplasmic pH (7.4). The condensed complex of siRNA and positively-charged SAPSP at acidic pH (siRNA/SAPSP) was found to result in almost complete release of siRNA upon charge inversion of SAPSP at pH 7.4, with the resultant negatively-charged SAPSP having no undesirable interactions with endogenous mRNA. Moreover, liposomes encapsulating siRNA/SAPSP demonstrated knockdown efficiencies comparable to those of commercially available siRNA carriers. Taken together, SAPSP may be very useful as a siRNA condenser, as it facilitates effective cytoplasmic release of siRNA, and subsequent induction of specific RNAi effects.Condensing siRNA with cationic polymers is a major strategy used in the development of siRNA carriers that can avoid degradation by nucleases and achieve effective delivery of siRNA into the cytoplasm. However, ineffective release of siRNA from such condensed forms into the cytoplasm is a limiting step for induction of RNAi effects, and can be attributed to tight condensation of siRNA with the cationic polymers, due to potent electrostatic interactions. Here, we report that siRNA condensed with a slightly acidic pH-sensitive peptide (SAPSP), whose total charge is inverted from positive to negative in response to cytoplasmic pH, is effectively released via electrostatic repulsion of siRNA with negatively charged SAPSP at cytoplasmic pH (7.4). The condensed complex of siRNA and positively-charged SAPSP at acidic pH (siRNA/SAPSP) was found to result in almost complete release of siRNA upon charge inversion of SAPSP at pH 7.4, with the resultant negatively-charged SAPSP having no undesirable interactions with endogenous mRNA. Moreover, liposomes encapsulating siRNA/SAPSP demonstrated knockdown efficiencies comparable to those of commercially available siRNA carriers. Taken together, SAPSP may be very useful as a siRNA condenser, as it facilitates effective cytoplasmic release of siRNA, and subsequent induction of specific RNAi effects. Electronic supplementary information (ESI) available: De-condensation of siRNA cores by addition of heparin; time-lapse moving image of the siRNA release. See DOI: 10.1039/c5nr08365f

Static Holes in Geometrically Frustrated Bow Tie Ladder

NASA Astrophysics Data System (ADS)

Martins, George; Brenig, Wolfram

2007-03-01

Doping of the geometrically frustrated bow-tie spin ladder with static holes is investigated by a complementary approach using exact diagonalization and hard-core quantum dimers. Results for the thermodynamics in the undoped case, the singlet density of states, the hole-binding energy, and the spin correlations will be presented. We find that the static holes polarize their vicinity by a localization of singlets in order to reduce the frustration. As a consequence the singlet polarization cloud induces short range repulsive forces between the holes with oscillatory longer range behavior. For those systems we have studied, most results for the quantum dimer approach are found to be qualitatively if not quantitatively in agreement with exact diagonalization. The ground state of the undoped system is non-degenerate with translationally invariant nearest-neighbor spin correlations up to a few unit cells, which is consistent with a spin liquid state or a valence bond crystal with very large unit cell. C. Waldtmann, A. Kreutzmann, U. Schollwock, K. Maisinger, and H.-U. Everts, Phys. Rev. B 62, 9472 (2000).

Phase ordering dynamics of reconstituting particles

NASA Astrophysics Data System (ADS)

Albarracín, F. A. Gómez; Rosales, H. D.; Grynberg, M. D.

2017-06-01

We consider the large-time dynamics of one-dimensional processes involving adsorption and desorption of extended hard-core particles (dimers, trimers, ..., k -mers), while interacting through their constituent monomers. Desorption can occur whether or not these latter adsorbed together, which leads to reconstitution of k -mers and the appearance of sectors of motion with nonlocal conservation laws for k ≥3 . Dynamic exponents of the sector including the empty chain are evaluated by finite-size scaling analyses of the relaxation times embodied in the spectral gaps of evolution operators. For attractive interactions it is found that in the low-temperature limit such time scales converge to those of the Glauber dynamics, thus suggesting a diffusive universality class for k ≥2 . This is also tested by simulated quenches down to T =0 , where a common scaling function emerges. By contrast, under repulsive interactions the low-temperature dynamics is characterized by metastable states which decay subdiffusively to a highly degenerate and partially jammed phase.

Unraveling Metal-insulator Transition Mechanism of VO2 Triggered by Tungsten Doping

PubMed Central

Tan, Xiaogang; Yao, Tao; Long, Ran; Sun, Zhihu; Feng, Yajuan; Cheng, Hao; Yuan, Xun; Zhang, Wenqing; Liu, Qinghua; Wu, Changzheng; Xie, Yi; Wei, Shiqiang

2012-01-01

Understanding the mechanism of W-doping induced reduction of critical temperature (TC) for VO2 metal-insulator transition (MIT) is crucial for both fundamental study and technological application. Here, using synchrotron radiation X-ray absorption spectroscopy combined with first-principles calculations, we unveil the atomic structure evolutions of W dopant and its role in tailoring the TC of VO2 MIT. We find that the local structure around W atom is intrinsically symmetric with a tetragonal-like structure, exhibiting a concentration-dependent evolution involving the initial distortion, further repulsion, and final stabilization due to the strong interaction between doped W atoms and VO2 lattices across the MIT. These results directly give the experimental evidence that the symmetric W core drives the detwisting of the nearby asymmetric monoclinic VO2 lattice to form rutile-like VO2 nuclei, and the propagations of these W-encampassed nuclei through the matrix lower the thermal energy barrier for phase transition. PMID:22737402

Computational wave dynamics for innovative design of coastal structures

PubMed Central

GOTOH, Hitoshi; OKAYASU, Akio

2017-01-01

For innovative designs of coastal structures, Numerical Wave Flumes (NWFs), which are solvers of Navier-Stokes equation for free-surface flows, are key tools. In this article, various methods and techniques for NWFs are overviewed. In the former half, key techniques of NWFs, namely the interface capturing (MAC, VOF, C-CUP) and significance of NWFs in comparison with the conventional wave models are described. In the latter part of this article, recent improvements of the particle method are shown as one of cores of NWFs. Methods for attenuating unphysical pressure fluctuation and improving accuracy, such as CMPS method for momentum conservation, Higher-order Source of Poisson Pressure Equation (PPE), Higher-order Laplacian, Error-Compensating Source in PPE, and Gradient Correction for ensuring Taylor-series consistency, are reviewed briefly. Finally, the latest new frontier of the accurate particle method, including Dynamic Stabilization for providing minimum-required artificial repulsive force to improve stability of computation, and Space Potential Particle for describing the exact free-surface boundary condition, is described. PMID:29021506

A Conditionally Integrable Bi-confluent Heun Potential Involving Inverse Square Root and Centrifugal Barrier Terms

NASA Astrophysics Data System (ADS)

Ishkhanyan, Tigran A.; Krainov, Vladimir P.; Ishkhanyan, Artur M.

2018-05-01

We present a conditionally integrable potential, belonging to the bi-confluent Heun class, for which the Schrödinger equation is solved in terms of the confluent hypergeometric functions. The potential involves an attractive inverse square root term x-1/2 with arbitrary strength and a repulsive centrifugal barrier core x-2 with the strength fixed to a constant. This is a potential well defined on the half-axis. Each of the fundamental solutions composing the general solution of the Schrödinger equation is written as an irreducible linear combination, with non-constant coefficients, of two confluent hypergeometric functions. We present the explicit solution in terms of the non-integer order Hermite functions of scaled and shifted argument and discuss the bound states supported by the potential. We derive the exact equation for the energy spectrum and approximate that by a highly accurate transcendental equation involving trigonometric functions. Finally, we construct an accurate approximation for the bound-state energy levels.

Orthogonal polynomial projectors for the Projector Augmented Wave (PAW) formalism.

NASA Astrophysics Data System (ADS)

Holzwarth, N. A. W.; Matthews, G. E.; Tackett, A. R.; Dunning, R. B.

1998-03-01

The PAW method for density functional electronic structure calculations developed by Blöchl(Phys. Rev. B 50), 17953 (1994) and also used by our group(Phys. Rev. B 55), 2005 (1997) has numerical advantages of a pseudopotential technique while retaining the physics of an all-electron formalism. We describe a new method for generating the necessary set of atom-centered projector and basis functions, based on choosing the projector functions from a set of orthogonal polynomials multiplied by a localizing weight factor. Numerical benefits of the new scheme result from having direct control of the shape of the projector functions and from the use of a simple repulsive local potential term to eliminate ``ghost state" problems, which can haunt calculations of this kind. We demonstrate the method by calculating the cohesive energies of CaF2 and Mo and the density of states of CaMoO4 which shows detailed agreement with LAPW results over a 66 eV range of energy including upper core, valence, and conduction band states.

Molecular versus squared Woods-Saxon α-nucleus potentials in the 27Al(α, t)28Si reaction

NASA Astrophysics Data System (ADS)

Abdullah, M. N. A.; Das, S. K.; Tariq, A. S. B.; Mahbub, M. S.; Mondal, A. S.; Uddin, M. A.; Basak, A. K.; Gupta, H. M. Sen; Malik, F. B.

2003-06-01

The differential cross-section of the 27Al(alpha, t)28Si reaction for 64.5 MeV incident energy has been reanalysed in DWBA with full finite range using a squared Woods-Saxon (Michel) alpha-nucleus potential with the modified value of the depth parameter alpha = 2.0 as reported in a comment article by Michel and Reidemeister. This new value produces significant improvement in fitting the data of the reaction with its overall performance, in some cases, close to that previously observed for the molecular potential. Although the non-monotonic shallow molecular potential with a soft repulsive core and the Michel potentials produce the same quality fits to the elastic scattering and non-elastic processes, they are not phase equivalent. The two types of potential produce altogether different cross-sections, particularly at large reaction angles. The importance of the experimental cross-sections at large angles for both elastic scattering and non-elastic processes is elucidated.

Light scattering evidence of selective protein fouling on biocompatible block copolymer micelles

NASA Astrophysics Data System (ADS)

Giacomelli, Fernando C.; Stepánek, Petr; Schmidt, Vanessa; Jäger, Eliézer; Jäger, Alessandro; Giacomelli, Cristiano

2012-07-01

Selective protein fouling on block copolymer micelles with well-known potential for tumour-targeting drug delivery was evidenced by using dynamic light scattering measurements. The stability and interaction of block copolymer micelles with model proteins (BSA, IgG, lysozyme and CytC) is reported for systems featuring a hydrophobic (poly[2-(diisopropylamino)-ethyl methacrylate]) (PDPA) core and hydrophilic coronas comprising poly(ethylene oxide)/poly(glycerol monomethacrylate) (PEO-b-PG2MA) or poly[2-(methacryloyloxy)ethyl phosphorylcholine] (PMPC). The results revealed that protein size and hydrophilic chain density play important roles in the observed interactions. The PEO113-b-PG2MA30-b-PDPA50 nanoparticles are stable and protein adsorption is prevented at all investigated protein environments. The successful protein-repellent characteristic of these nanoparticles is attributed to a high hydrophilic surface chain density (>0.1 chains per nm2) and to the length of the hydrophilic chains. On the other hand, although PMPC also has protein-repellent characteristics, the low surface chain density of the hydrophilic shell is supposed to enable interactions with small proteins. The PMPC40-b-PDPA70 micelles are stable in BSA and IgG environments due to weak repulsion forces between PMPC and the proteins, to the hydration layer, and particularly to a size-effect where the large BSA (RH = 4.2 nm) and IgG (RH = 7.0 nm) do not easily diffuse within the PMPC shell. Conversely, a clear interaction was observed with the 2.1 nm radius lysozyme. The lysozyme protein can diffuse within the PMPC micellar shell towards the PDPA hydrophobic core in a process favored by its smaller size and the low hydrophilic PMPC surface chain density (~0.049 chains per nm2) as compared to PEO-b-PG2MA (~0.110 chains per nm2). The same behavior was not evidenced with the 2.3 nm radius positively charged CytC, probably due to its higher surface hydrophilicity and the consequent chemical incompatibility with PDPA.Selective protein fouling on block copolymer micelles with well-known potential for tumour-targeting drug delivery was evidenced by using dynamic light scattering measurements. The stability and interaction of block copolymer micelles with model proteins (BSA, IgG, lysozyme and CytC) is reported for systems featuring a hydrophobic (poly[2-(diisopropylamino)-ethyl methacrylate]) (PDPA) core and hydrophilic coronas comprising poly(ethylene oxide)/poly(glycerol monomethacrylate) (PEO-b-PG2MA) or poly[2-(methacryloyloxy)ethyl phosphorylcholine] (PMPC). The results revealed that protein size and hydrophilic chain density play important roles in the observed interactions. The PEO113-b-PG2MA30-b-PDPA50 nanoparticles are stable and protein adsorption is prevented at all investigated protein environments. The successful protein-repellent characteristic of these nanoparticles is attributed to a high hydrophilic surface chain density (>0.1 chains per nm2) and to the length of the hydrophilic chains. On the other hand, although PMPC also has protein-repellent characteristics, the low surface chain density of the hydrophilic shell is supposed to enable interactions with small proteins. The PMPC40-b-PDPA70 micelles are stable in BSA and IgG environments due to weak repulsion forces between PMPC and the proteins, to the hydration layer, and particularly to a size-effect where the large BSA (RH = 4.2 nm) and IgG (RH = 7.0 nm) do not easily diffuse within the PMPC shell. Conversely, a clear interaction was observed with the 2.1 nm radius lysozyme. The lysozyme protein can diffuse within the PMPC micellar shell towards the PDPA hydrophobic core in a process favored by its smaller size and the low hydrophilic PMPC surface chain density (~0.049 chains per nm2) as compared to PEO-b-PG2MA (~0.110 chains per nm2). The same behavior was not evidenced with the 2.3 nm radius positively charged CytC, probably due to its higher surface hydrophilicity and the consequent chemical incompatibility with PDPA. Electronic supplementary information (ESI) available. See DOI: 10.1039/c2nr30623a

Solids and Surfaces: A Chemist’s View of Bonding in Extended Structures

DTIC Science & Technology

1988-07-20

Zonnevylle, Susan Jansen, Wolfgang Tremel, Dragan Vuckovic and Jing Li. In the early stages of this work, very important to me was a renewed...work of Norskov et a1 8 7 come from the initial dominance of "kinetic-energy repulsion". This is the Pauli effect at work, and I would like to draw a

The Cartesian Diver, Surface Tension and the Cheerios Effect

ERIC Educational Resources Information Center

Chen, Chi-Tung; Lee, Wen-Tang; Kao, Sung-Kai

2014-01-01

A Cartesian diver can be used to measure the surface tension of a liquid to a certain extent. The surface tension measurement is related to the two critical pressures at which the diver is about to sink and about to emerge. After sinking because of increasing pressure, the diver is repulsed to the centre of the vessel. After the pressure is…

Roles of additives and surface control in slurry atomization

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

Tsai, S.C.

1990-03-01

This quartery report describes a quantitative correlation between the flow behavior index of a micronized coal slurry and the interparticular van der Waals attraction force a measured by the Hamaker constant. Preliminary results on the effects of interparticular electrostatic repulsion and the liquid viscosity on both the flow behavior and the relative viscosity are also presented. 4 refs., 2 figs., 1 tab.

Roles of additives and surface control in slurry atomization. Quarterly report, April 5, 1990

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

Tsai, S.C.

1990-03-01

This quarterly report describes a quantitative correlation between the flow behavior index of a micronized coal slurry and the interparticular van der Waals attraction force as measured by the Hamaker constant. Preliminary results on the effects of interparticular electrostatic repulsion and the liquid viscosity on both the flow behavior and the relative viscosity are also presented.

Emergence of chirality in hexagonally packed monolayers of hexapentyloxytriphenylene on Au(111): a joint experimental and theoretical study.

PubMed

Sleczkowski, Piotr; Katsonis, Nathalie; Kapitanchuk, Oleksiy; Marchenko, Alexandr; Mathevet, Fabrice; Croset, Bernard; Lacaze, Emmanuelle

2014-11-11

We investigate the expression of chirality in a monolayer formed spontaneously by 2,3,6,7,10,11-pentyloxytriphenylene (H5T) on Au(111). We resolve its interface morphology by combining scanning tunneling microscopy (STM) with theoretical calculations of intermolecular and interfacial interaction potentials. We observe two commensurate structures. While both of them belong to a hexagonal space group, analogical to the triangular symmetry of the molecule and the hexagonal symmetry of the substrate surface, they surprisingly reveal a 2D chiral character. The corresponding breaking of symmetry arises for two reasons. First it is due to the establishment of a large molecular density on the substrate, which leads to a rotation of the molecules with respect to the molecular network crystallographic axes to avoid steric repulsion between neighboring alkoxy chains. Second it is due to the molecule-substrate interactions, leading to commensurable large crystallographic cells associated with the large size of the molecule. As a consequence, molecular networks disoriented with respect to the high symmetry directions of the substrate are induced. The high simplicity of the intermolecular and molecule-substrate van der Waals interactions leading to these observations suggests a generic character for this kind of symmetry breaking. We demonstrate that, for similar molecular densities, only two kinds of molecular networks are stabilized by the molecule-substrate interactions. The most stable network favors the interfacial interactions between terminal alkoxy tails and Au(111). The metastable one favors a specific orientation of the triphenylene core with its symmetry axes collinear to the Au⟨110⟩. This specific orientation of the triphenylene cores with respect to Au(111) appears associated with an energy advantage larger by at least 0.26 eV with respect to the disoriented core.

PS-b-PMMA/PLA blends for nanoporous templates with hierarchical and tunable pore size

NASA Astrophysics Data System (ADS)

Nguyen, Thi-Hoa; Vayer, Marylène; Sinturel, Christophe

2018-01-01

Blends of poly(styrene)-block-poly(methyl methacrylate) (PS-b-PMMA) and poly(lactide) (PLA) were deposited in the form of thin films on the surface of modified silicon wafers and exposed to tetrahydrofuran (THF) vapor annealing. It was shown that in specific experimental conditions, a core-shell morphology consisting in cylinders with a PMMA shell and a PLA core, within a continuous matrix of PS, was formed. In this case, PLA naturally segregated in the core of the PMMA cylinders, minimizing the PS/PLA interaction, which constitutes the most incompatible pair (the interaction strength between the various components was confirmed in thin films of the corresponding polymer blends). Compared to other block copolymer/homopolymer blends described in the literature, this system exhibits unexpected high increase of the characteristic lengths of the system (center-to-center distance and diameter). This was attributed to a partial solubilization of the PLA in the PMMA corona (the two polymers are highly compatible), inducing an enhanced level of PS and PLA stretching caused by the strong repulsion between these two polymers. The selective extraction of the PLA yielded to porous domains with small dimensions (6 ± 2.5 nm), reaching the performances that are currently attained in highly incompatible block polymers with low molecular weight. Further PMMA removal revealed a second porosity level, with higher pores diameter and center-to-center distance compared to the neat PS-b-PMMA system. This work highlights how PS-b-PMMA, that currently represents one of the industrial standards nanoporous template precursors, can be modified in an easy and costless approach using PLA homopolymer addition.

Correlational Effects of the Molecular-Tilt Configuration and the Intermolecular van der Waals Interaction on the Charge Transport in the Molecular Junction.

PubMed

Shin, Jaeho; Gu, Kyungyeol; Yang, Seunghoon; Lee, Chul-Ho; Lee, Takhee; Jang, Yun Hee; Wang, Gunuk

2018-06-25

Molecular conformation, intermolecular interaction, and electrode-molecule contacts greatly affect charge transport in molecular junctions and interfacial properties of organic devices by controlling the molecular orbital alignment. Here, we statistically investigated the charge transport in molecular junctions containing self-assembled oligophenylene molecules sandwiched between an Au probe tip and graphene according to various tip-loading forces ( F L ) that can control the molecular-tilt configuration and the van der Waals (vdW) interactions. In particular, the molecular junctions exhibited two distinct transport regimes according to the F L dependence (i.e., F L -dependent and F L -independent tunneling regimes). In addition, the charge-injection tunneling barriers at the junction interfaces are differently changed when the F L ≤ 20 nN. These features are associated to the correlation effects between the asymmetry-coupling factor (η), the molecular-tilt angle (θ), and the repulsive intermolecular vdW force ( F vdW ) on the molecular-tunneling barriers. A more-comprehensive understanding of these charge transport properties was thoroughly developed based on the density functional theory calculations in consideration of the molecular-tilt configuration and the repulsive vdW force between molecules.

Mean-field behavior in coupled oscillators with attractive and repulsive interactions.

PubMed

Hong, Hyunsuk; Strogatz, Steven H

2012-05-01

We consider a variant of the Kuramoto model of coupled oscillators in which both attractive and repulsive pairwise interactions are allowed. The sign of the coupling is assumed to be a characteristic of a given oscillator. Specifically, some oscillators repel all the others, thus favoring an antiphase relationship with them. Other oscillators attract all the others, thus favoring an in-phase relationship. The Ott-Antonsen ansatz is used to derive the exact low-dimensional dynamics governing the system's long-term macroscopic behavior. The resulting analytical predictions agree with simulations of the full system. We explore the effects of changing various parameters, such as the width of the distribution of natural frequencies and the relative strengths and proportions of the positive and negative interactions. For the particular model studied here we find, unexpectedly, that the mixed interactions produce no new effects. The system exhibits conventional mean-field behavior and displays a second-order phase transition like that found in the original Kuramoto model. In contrast to our recent study of a different model with mixed interactions [Phys. Rev. Lett. 106, 054102 (2011)], the π state and traveling-wave state do not appear for the coupling type considered here.

Dynamics of Entangled Polymers: Role of Attractive Interactions

NASA Astrophysics Data System (ADS)

Grest, Gary S.; Koski, Jason

The coupled dynamics of entangled polymers, which span broad time and length scales, govern their unique viscoelastic properties. Numerical simulations of highly coarse grained models are often used to follow chain mobility from the intermediate Rouse and reptation regimes to the late time diffusive regime. In these models, purely repulsive interactions between monomers are typically used because it is less computationally expensive than including attractive interactions. The effect of including the attractive interaction on the local and macroscopic properties of entangled polymer melts is explored over a wide temperature range using large scale molecular dynamics simulations. Attractive interactions are shown to have little effect on the local packing for all temperatures T and chain mobility for T higher than about twice the glass transition Tg. For lower T, the attractive interactions play a significant role, reducing the chain mobility compared to the repulsive case. As T approaches Tg breakdown of time-temperature superposition for the stress autocorrelation function is observed. Sandia National Labs is a multiprogram laboratory managed and operated by Sandia Corporation, a Lockheed-Martin Company, for the U.S. Dept of Energy under Contract No. DEAC04-94AL85000.

Confining and repulsive potentials from effective non-Abelian gauge fields in graphene bilayers

NASA Astrophysics Data System (ADS)

González, J.

2016-10-01

We investigate the effect of shear and strain in graphene bilayers, under conditions where the distortion of the lattice gives rise to a smooth one-dimensional modulation in the stacking sequence of the bilayer. We show that strain and shear produce characteristic Moiré patterns which can have the same visual appearance on a large scale, but representing graphene bilayers with quite different electronic properties. The different features in the low-energy electronic bands can be ascribed to the effect of a fictitious non-Abelian gauge field mimicking the smooth modulation of the stacking order. Strained and sheared bilayers show a complementary behavior, which can be understood from the fact that the non-Abelian gauge field acts as a repulsive interaction in the former, expelling the electron density away from the stacking domain walls, while behaving as a confining interaction leading to localization of the electronic states in the sheared bilayers. In this latter case, the presence of the effective gauge field explains the development of almost flat low-energy bands, resembling the form of the zeroth Landau level characteristic of a Dirac fermion field. The estimate of the gauge field strength in those systems gives a magnitude of the order of several tens of tesla, implying a robust phenomenology that should be susceptible of being observed in suitably distorted bilayer samples.

Neural cryptography with feedback.

PubMed

Ruttor, Andreas; Kinzel, Wolfgang; Shacham, Lanir; Kanter, Ido

2004-04-01

Neural cryptography is based on a competition between attractive and repulsive stochastic forces. A feedback mechanism is added to neural cryptography which increases the repulsive forces. Using numerical simulations and an analytic approach, the probability of a successful attack is calculated for different model parameters. Scaling laws are derived which show that feedback improves the security of the system. In addition, a network with feedback generates a pseudorandom bit sequence which can be used to encrypt and decrypt a secret message.

Sample positioning in microgravity

NASA Technical Reports Server (NTRS)

Sridharan, Govind (Inventor)

1991-01-01

Repulsion forces arising from laser beams are provided to produce mild positioning forces on a sample in microgravity vacuum environments. The system of the preferred embodiment positions samples using a plurality of pulsed lasers providing opposing repulsion forces. The lasers are positioned around the periphery of a confinement area and expanded to create a confinement zone. The grouped laser configuration, in coordination with position sensing devices, creates a feedback servo whereby stable position control of a sample within microgravity environment can be achieved.

Sample positioning in microgravity

NASA Technical Reports Server (NTRS)

Sridharan, Govind (Inventor)

1993-01-01

Repulsion forces arising from laser beams are provided to produce mild positioning forces on a sample in microgravity vacuum environments. The system of the preferred embodiment positions samples using a plurality of pulsed lasers providing opposing repulsion forces. The lasers are positioned around the periphery of a confinement area and expanded to create a confinement zone. The grouped laser configuration, in coordination with position sensing devices, creates a feedback servo whereby stable position control of a sample within microgravity environment can be achieved.

Operating characteristics of superconducting fault current limiter using 24kV vacuum interrupter driven by electromagnetic repulsion switch

NASA Astrophysics Data System (ADS)

Endo, M.; Hori, T.; Koyama, K.; Yamaguchi, I.; Arai, K.; Kaiho, K.; Yanabu, S.

2008-02-01

Using a high temperature superconductor, we constructed and tested a model Superconducting Fault Current Limiter (SFCL). SFCL which has a vacuum interrupter with electromagnetic repulsion mechanism. We set out to construct high voltage class SFCL. We produced the electromagnetic repulsion switch equipped with a 24kV vacuum interrupter(VI). There are problems that opening speed becomes late. Because the larger vacuum interrupter the heavier weight of its contact. For this reason, the current which flows in a superconductor may be unable to be interrupted within a half cycles of current. In order to solve this problem, it is necessary to change the design of the coil connected in parallel and to strengthen the electromagnetic repulsion force at the time of opening the vacuum interrupter. Then, the design of the coil was changed, and in order to examine whether the problem is solvable, the current limiting test was conducted. We examined current limiting test using 4 series and 2 parallel-connected YBCO thin films. We used 12-centimeter-long YBCO thin film. The parallel resistance (0.1Ω) is connected with each YBCO thin film. As a result, we succeed in interrupting the current of superconductor within a half cycle of it. Furthermore, series and parallel-connected YBCO thin film could limit without failure.

Phaco-efficiency test and re-aspiration analysis of repulsed particle in phacoemulsification.

PubMed

Kim, Jae-hyung; Ko, Dong-Ah; Kim, Jae Yong; Kim, Myoung Joon; Tchah, Hungwon

2013-04-01

To measure the efficiency of phacoemulsification, we have developed a new experimental model for testing phaco-efficiency and analyzed re-aspiration of repulsed particles. Using a Kitaro wetlab system, a piece of blood agar (BA) was placed in an artificial chamber and the phacoemulsifier was placed horizontally. The settings of the phacoemulsifier (Infiniti, Alcon Laboratories) were 26 cc/min for aspiration, 350 cc/min for vacuum, and 95 cm of bottle height. The time to remove BAs was measured using Ozil 100 %, Ozil 40 %, and longitudinal 40 % of phaco power. The angle between the re-aspirated BA particles and the axis of the phacoemulsifier (re-aspiration zone, degree) was analyzed. The average time (seconds) to remove BAs was lower in the Ozil 100 % and the Ozil 40 % mode than in the longitudinal mode (0.37 ± 0.39, 0.85 ± 0.57, and 2.22 ± 1.40 respectively, P value < 0.01). Repulsion exceeding 1 mm occurred more frequently in the longitudinal mode than in the Ozil 100 % mode (100 % vs 40 %, P value = 0.01, Fisher's exact test). The average of re-aspiration zone was 25.9 ± 14.5 in the longitudinal 40 % and 54.0 ± 23.0 in the Ozil 40 % (P value = 0.016). The Ozil mode was more efficient than the longitudinal mode. In addition, the Ozil mode provided less repulsion and wider aspiration zone.

Mechanism underlying bioinertness of self-assembled monolayers of oligo(ethyleneglycol)-terminated alkanethiols on gold: protein adsorption, platelet adhesion, and surface forces.

PubMed

Hayashi, Tomohiro; Tanaka, Yusaku; Koide, Yuki; Tanaka, Masaru; Hara, Masahiko

2012-08-07

The mechanism underlying the bioinertness of the self-assembled monolayers of oligo(ethylene glycol)-terminated alkanethiol (OEG-SAM) was investigated with protein adsorption experiments, platelet adhesion tests, and surface force measurements with an atomic force microscope (AFM). In this work, we performed systematic analysis with SAMs having various terminal groups (-OEG, -OH, -COOH, -NH(2), and -CH(3)). The results of the protein adsorption experiment by the quartz crystal microbalance (QCM) method suggested that having one EG unit and the neutrality of total charges of the terminal groups are essential for protein-resistance. In particular, QCM with energy dissipation analyses indicated that proteins absorb onto the OEG-SAM via a very weak interaction compared with other SAMs. Contrary to the protein resistance, at least three EG units as well as the charge neutrality of the SAM are found to be required for anti-platelet adhesion. When the identical SAMs were formed on both AFM probe and substrate, our force measurements revealed that only the OEG-SAMs possessing more than two EG units showed strong repulsion in the range of 4 to 6 nm. In addition, we found that the SAMs with other terminal groups did not exhibit such repulsion. The repulsion between OEG-SAMs was always observed independent of solution conditions [NaCl concentration (between 0 and 1 M) and pH (between 3 and 11)] and was not observed in solution mixed with ethanol, which disrupts the three-dimensional network of the water molecules. We therefore concluded that the repulsion originated from structured interfacial water molecules. Considering the correlation between the above results, we propose that the layer of the structured interfacial water with a thickness of 2 to 3 nm (half of the range of the repulsion observed in the surface force measurements) plays an important role in deterring proteins and platelets from adsorption or adhesion.

Crystallization of soft matter under confinement at interfaces and in wedges

NASA Astrophysics Data System (ADS)

Archer, Andrew J.; Malijevský, Alexandr

2016-06-01

The surface freezing and surface melting transitions that are exhibited by a model two-dimensional soft matter system are studied. The behaviour when confined within a wedge is also considered. The system consists of particles interacting via a soft purely repulsive pair potential. Density functional theory (DFT) is used to calculate density profiles and thermodynamic quantities. The external potential due to the confining walls is modelled via a hard wall with an additional repulsive Yukawa potential. The surface phase behaviour depends on the range and strength of this repulsion: when the repulsion is weak, the wall promotes freezing at the surface of the wall. The thickness of this frozen layer grows logarithmically as the bulk liquid-solid phase coexistence is approached. Our mean-field DFT predicts that this crystalline layer at the wall must be nucleated (i.e. there is a free energy barrier) and its formation is necessarily a first-order transition, referred to as ‘prefreezing’, by analogy with the prewetting transition. However, in contrast to the latter, prefreezing cannot terminate in a critical point, since the phase transition involves a change in symmetry. If the wall-fluid interaction is sufficiently long ranged and the repulsion is strong enough, surface melting can occur instead. Then the interface between the wall and the bulk crystalline solid is wetted by the liquid phase as the chemical potential is decreased towards the value at liquid-solid coexistence. It is observed that the finite thickness fluid film at the wall has a broken translational symmetry due to its proximity to the bulk crystal, and so the nucleation of the wetting film can be either first order or continuous. Our mean-field theory predicts that for certain wall potentials there is a premelting critical point analogous to the surface critical point for the prewetting transition. When the fluid is confined within a linear wedge, this can strongly promote freezing when the opening angle of the wedge is commensurate with the crystal lattice.

Coulomb repulsion in short polypeptides.

PubMed

Norouzy, Amir; Assaf, Khaleel I; Zhang, Shuai; Jacob, Maik H; Nau, Werner M

2015-01-08

Coulomb repulsion between like-charged side chains is presently viewed as a major force that impacts the biological activity of intrinsically disordered polypeptides (IDPs) by determining their spatial dimensions. We investigated short synthetic models of IDPs, purely composed of ionizable amino acid residues and therefore expected to display an extreme structural and dynamic response to pH variation. Two synergistic, custom-made, time-resolved fluorescence methods were applied in tandem to study the structure and dynamics of the acidic and basic hexapeptides Asp6, Glu6, Arg6, Lys6, and His6 between pH 1 and 12. (i) End-to-end distances were obtained from the short-distance Förster resonance energy transfer (sdFRET) from N-terminal 5-fluoro-l-tryptophan (FTrp) to C-terminal Dbo. (ii) End-to-end collision rates were obtained for the same peptides from the collision-induced fluorescence quenching (CIFQ) of Dbo by FTrp. Unexpectedly, the very high increase of charge density at elevated pH had no dynamical or conformational consequence in the anionic chains, neither in the absence nor in the presence of salt, in conflict with the common view and in partial conflict with accompanying molecular dynamics simulations. In contrast, the cationic peptides responded to ionization but with surprising patterns that mirrored the rich individual characteristics of each side chain type. The contrasting results had to be interpreted, by considering salt screening experiments, N-terminal acetylation, and simulations, in terms of an interplay of local dielectric constant and peptide-length dependent side chain charge-charge repulsion, side chain functional group solvation, N-terminal and side chain charge-charge repulsion, and side chain-side chain as well as side chain-backbone interactions. The common picture that emerged is that Coulomb repulsion between water-solvated side chains is efficiently quenched in short peptides as long as side chains are not in direct contact with each other or the main chain.

Electrostatic repulsion, compensatory mutations, and long-range non-additive effects at the dimerization interface of the HIV capsid protein.

PubMed

del Alamo, Marta; Mateu, Mauricio G

2005-01-28

In previous studies, thermodynamic dissection of the dimerization interface in CA-C, the C-terminal domain of the capsid protein of human immunodeficiency virus type 1, revealed that individual mutation to alanine of Ser178, Glu180, Glu187 or Gln192 led to significant increases in dimerization affinity. Four related aspects derived from this observation have been now addressed, and the results can be summarized as follows: (i) thermodynamic analyses indicate the presence of an intersubunit electrostatic repulsion between both Glu180 residues. (ii) The mutation Glu180 to Ala was detected in nearly all type 2 human immunodeficiency virus variants, and in several simian immunodeficiency viruses analyzed. However, this mutation was strictly co-variant with mutations Ser178Asp in a neighboring residue, and Glu187Gln. Thermodynamic analysis of multiple mutants showed that Ser178Asp compensated, alone or together with Glu187Gln, the increase in affinity caused by the mutation Glu180Ala, and restored a lower dimerization affinity. (iii) The increase in the affinity constant caused by the multiple mutation to Ala of Ser178, Glu180, Glu187 and Gln192 was more than one order of magnitude lower than predicted if additivity were present, despite the fact that the 178/180 pair and the two other residues were located more than 10A apart. (iv) Mutations in CA-C that caused non-additive increases in dimerization affinity also caused a non-additive increase in the capacity of the isolated CA-C domain to inhibit the assembly of capsid-like HIV-1 particles in kinetic assays. In summary, the study of a protein-protein interface involved in the building of a viral capsid has revealed unusual features, including intersubunit electrostatic repulsions, co-variant, compensatory mutations that may evolutionarily preserve a low association constant, and long-range, large magnitude non-additive effects on association.