Acoustic analog of monolayer graphene and edge states

International Nuclear Information System (INIS)

Zhong, Wei; Zhang, Xiangdong

2011-01-01

Acoustic analog of monolayer graphene has been designed by using silicone rubber spheres of honeycomb lattices embedded in water. The dispersion of the structure has been studied theoretically using the rigorous multiple-scattering method. The energy spectra with the Dirac point have been verified and zigzag edge states have been found in ribbons of the structure, which are analogous to the electronic ones in graphene nanoribbons. The guided modes along the zigzag edge excited by a point source have been numerically demonstrated. The open cavity and 'Z' type edge waveguide with 60 o corners have also been realized by using such edge states. -- Highlights: → Acoustic analog of monolayer graphene has been designed. → The energy spectra with the Dirac point have been verified. → The zigzag edge states have been found in ribbons of the structure. → The guided modes excited by a point source have been demonstrated. → The open cavity and 'Z' type edge waveguide have been realized.

Climate Impacts of Ice Nucleation

Science.gov (United States)

Gettelman, Andrew; Liu, Xiaohong; Barahona, Donifan; Lohmann, Ulrike; Chen, Celia

2012-01-01

Several different ice nucleation parameterizations in two different General Circulation Models (GCMs) are used to understand the effects of ice nucleation on the mean climate state, and the Aerosol Indirect Effects (AIE) of cirrus clouds on climate. Simulations have a range of ice microphysical states that are consistent with the spread of observations, but many simulations have higher present-day ice crystal number concentrations than in-situ observations. These different states result from different parameterizations of ice cloud nucleation processes, and feature different balances of homogeneous and heterogeneous nucleation. Black carbon aerosols have a small (0.06 Wm(exp-2) and not statistically significant AIE when included as ice nuclei, for nucleation efficiencies within the range of laboratory measurements. Indirect effects of anthropogenic aerosols on cirrus clouds occur as a consequence of increasing anthropogenic sulfur emissions with different mechanisms important in different models. In one model this is due to increases in homogeneous nucleation fraction, and in the other due to increases in heterogeneous nucleation with coated dust. The magnitude of the effect is the same however. The resulting ice AIE does not seem strongly dependent on the balance between homogeneous and heterogeneous ice nucleation. Regional effects can reach several Wm2. Indirect effects are slightly larger for those states with less homogeneous nucleation and lower ice number concentration in the base state. The total ice AIE is estimated at 0.27 +/- 0.10 Wm(exp-2) (1 sigma uncertainty). This represents a 20% offset of the simulated total shortwave AIE for ice and liquid clouds of 1.6 Wm(sup-2).

Steady-state molecular dynamics simulation of vapor to liquid nucleation with Mc Donald's demon

International Nuclear Information System (INIS)

Horsch, M.; Miroshnichenko, S.; Vrabec, J.

2009-01-01

Grand canonical MD with McDonald's demon is discussed in the present contribution and applied for sampling both nucleation kinetics and steady-state properties of a supersaturated vapor. The idea behind the new approach is to simulate the production of clusters up to a given size for a specified supersaturation. The classical nucleation theory is found to overestimate the free energy of cluster formation and deviate by two orders of magnitude from the nucleation rate below the triple point at high supersaturations.

Applicability of the Fokker-Planck equation to the description of diffusion effects on nucleation

Science.gov (United States)

Sorokin, M. V.; Dubinko, V. I.; Borodin, V. A.

2017-01-01

The nucleation of islands in a supersaturated solution of surface adatoms is considered taking into account the possibility of diffusion profile formation in the island vicinity. It is shown that the treatment of diffusion-controlled cluster growth in terms of the Fokker-Planck equation is justified only provided certain restrictions are satisfied. First of all, the standard requirement that diffusion profiles of adatoms quickly adjust themselves to the actual island sizes (adiabatic principle) can be realized only for sufficiently high island concentration. The adiabatic principle is essential for the probabilities of adatom attachment to and detachment from island edges to be independent of the adatom diffusion profile establishment kinetics, justifying the island nucleation treatment as the Markovian stochastic process. Second, it is shown that the commonly used definition of the "diffusion" coefficient in the Fokker-Planck equation in terms of adatom attachment and detachment rates is justified only provided the attachment and detachment are statistically independent, which is generally not the case for the diffusion-limited growth of islands. We suggest a particular way to define the attachment and detachment rates that allows us to satisfy this requirement as well. When applied to the problem of surface island nucleation, our treatment predicts the steady-state nucleation barrier, which coincides with the conventional thermodynamic expression, even though no thermodynamic equilibrium is assumed and the adatom diffusion is treated explicitly. The effect of adatom diffusional profiles on the nucleation rate preexponential factor is also discussed. Monte Carlo simulation is employed to analyze the applicability domain of the Fokker-Planck equation and the diffusion effect beyond it. It is demonstrated that a diffusional cloud is slowing down the nucleation process for a given monomer interaction with the nucleus edge.

Two-dimensionally confined topological edge states in photonic crystals

International Nuclear Information System (INIS)

Barik, Sabyasachi; Miyake, Hirokazu; DeGottardi, Wade; Waks, Edo; Hafezi, Mohammad

2016-01-01

We present an all-dielectric photonic crystal structure that supports two-dimensionally confined helical topological edge states. The topological properties of the system are controlled by the crystal parameters. An interface between two regions of differing band topologies gives rise to topological edge states confined in a dielectric slab that propagate around sharp corners without backscattering. Three-dimensional finite-difference time-domain calculations show these edges to be confined in the out-of-plane direction by total internal reflection. Such nanoscale photonic crystal architectures could enable strong interactions between photonic edge states and quantum emitters. (paper)

Toward the Synthesis of Sub-15 nm Ag Nanocubes with Sharp Corners and Edges: The Roles of Heterogeneous Nucleation and Surface Capping.

Science.gov (United States)

Ruditskiy, Aleksey; Xia, Younan

2016-03-09

We report a polyol method for the facile synthesis of Ag nanocubes having sharp corners and edges, together with edge lengths below 15 nm. The rapid nucleation of Ag atoms was facilitated through the addition of a trace amount of SH(-) to generate Ag2S clusters while the corners and edges of the nanocubes were sharpened through the introduction of Br(-) as a regulator of the growth kinetics and a capping agent for the Ag(100) surface. Because of their much smaller size relative to the more commonly used capping agent based on poly(vinylpyrrolidone), Br(-) ions are more effective in passivating the {100} facets on very small Ag nanocubes. The mechanistic roles of these additives, along with the effects of their interactions with other species present in the reaction solution, were all systematically investigated. The concentration of SH(-) was found to be a particularly effective parameter for tuning the edge length of the nanocubes. As a result of the understanding gained during the course of this study, Ag nanocubes with uniform edge lengths controllable in the range of 13-23 nm could be reliably produced. The nanocubes of 13.4 ± 0.4 nm in edge length constitute the smallest nanocrystals of this kind reported to date; they also possess sharper corners and edges relative to the limited examples of sub-20 nm Ag nanocubes reported in the literature. The availability of such small and sharp Ag nanocubes will open the door to an array of applications in plasmonics, catalysis, and biomedicine.

Optimization of edge state velocity in the integer quantum Hall regime

Science.gov (United States)

Sahasrabudhe, H.; Novakovic, B.; Nakamura, J.; Fallahi, S.; Povolotskyi, M.; Klimeck, G.; Rahman, R.; Manfra, M. J.

2018-02-01

Observation of interference in the quantum Hall regime may be hampered by a small edge state velocity due to finite phase coherence time. Therefore designing two quantum point contact (QPCs) interferometers having a high edge state velocity is desirable. Here we present a new simulation method for designing heterostructures with high edge state velocity by realistically modeling edge states near QPCs in the integer quantum Hall effect (IQHE) regime. Using this simulation method, we also predict the filling factor at the center of QPCs and their conductance at different gate voltages. The 3D Schrödinger equation is split into 1D and 2D parts. Quasi-1D Schrödinger and Poisson equations are solved self-consistently in the IQHE regime to obtain the potential profile, and quantum transport is used to solve for the edge state wave functions. The velocity of edge states is found to be /B , where is the expectation value of the electric field for the edge state. Anisotropically etched trench gated heterostructures with double-sided delta doping have the highest edge state velocity among the structures considered.

Passive measurement of flux nucleation in the current-induced resistive state of type I superconductors

International Nuclear Information System (INIS)

Selig, K.P.; Chimenti, D.E.; Huebener, R.P.

1978-01-01

Flux-tube nucleation rates have been measured in the current-induced resistive state of type I superconducting In films between 1.5 and 2.0 K by a completely passive technique. Indication of periodic nucleation is observed only in narrow regions of sample voltage drop, whose position is a sensitive function of temperature. Frequency bandwidth measurements of the nucleation rate yield a spectral purity of one part in 10 4 within the narrow regions where an experimental signal can be detected. (orig.) [de

Ground state analysis of magnetic nanographene molecules with modified edge

International Nuclear Information System (INIS)

Gorjizadeh, Narjes; Ota, Norio; Kawazoe, Yoshiyuki

2013-01-01

Highlights: ► Graphene molecules can become ferromagnetic by edge modifications. ► Dihydrogenation of one zigzag edge of rectangular flakes make them ferromagnetic. ► Triangular flakes become high-spin state by dehydrogenization of one zigzag edge. - Abstract: We study spin states of edge modified nanographene molecules with rectangular and triangular shapes by first principle calculations using density functional theory (DFT) and Hartree–Fock (HF) methods with Møller–Plesset (MP) correlation energy correction at different levels. Anthracene (C 14 H 10 ) and phenalenyl (C 13 H 9 ), which contain three benzene rings combined in two different ways, can be considered as fragments of a graphene sheet. Carbon-based ferromagnetic materials are of great interest both in fundamental science and technological potential in organic spintronics devices. We show that non-magnetic rectangular molecules such as C 14 H 10 can become ferromagnetic with high-spin state as the ground state by dihydrogenization of one of the zigzag edges, while triangular molecules such as C 13 H 9 become ferromagnetic with high-spin state by dehydrogenization of one of the zigzag edges

Theory of Magnetic Edge States in Chiral Graphene Nanoribbons

Science.gov (United States)

Capaz, Rodrigo; Yazyev, Oleg; Louie, Steven

2011-03-01

Using a model Hamiltonian approach including electron Coulomb interactions, we systematically investigate the electronic structure and magnetic properties of chiral graphene nanoribbons. We show that the presence of magnetic edge states is an intrinsic feature of any smooth graphene nanoribbons with chiral edges, and discover a number of structure-property relations. Specifically, we describe how the edge-state energy gap, zone-boundary edge-state energy splitting, and magnetic moment per edge length depend on the nanoribbon width and chiral angle. The role of environmental screening effects is also studied. Our results address a recent experimental observation of signatures of magnetic ordering at smooth edges of chiral graphene nanoribbons and provide an avenue towards tuning their properties via the structural and environmental degrees of freedom. This work was supported by National Science Foundation Grant No. DMR10-1006184, the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 and the ONR MURI program. RBC acknowledges financial support from Brazilian agencies CNPq, FAPERJ and INCT-Nanomateriais de Carbono.

Atomistic nucleation sites of Pt nanoparticles on N-doped carbon nanotubes.

Science.gov (United States)

Sun, Chia-Liang; Pao, Chih-Wen; Tsai, Huang-Ming; Chiou, Jau-Wern; Ray, Sekhar C; Wang, Houng-Wei; Hayashi, Michitoshi; Chen, Li-Chyong; Lin, Hong-Ji; Lee, Jyh-Fu; Chang, Li; Tsai, Min-Hsiung; Chen, Kuei-Hsien; Pong, Way-Faung

2013-08-07

The atomistic nucleation sites of Pt nanoparticles (Pt NPs) on N-doped carbon nanotubes (N-CNTs) were investigated using C and N K-edge and Pt L3-edge X-ray absorption near-edge structure (XANES)/extended X-ray absorption fine structure (EXAFS) spectroscopy. Transmission electron microscopy and XANES/EXAFS results revealed that the self-organized Pt NPs on N-CNTs are uniformly distributed because of the relatively high binding energies of the adsorbed Pt atoms at the imperfect sites. During the atomistic nucleation process of Pt NPs on N-CNTs, stable Pt-C and Pt-N bonds are presumably formed, and charge transfer occurs at the surface/interface of the N-CNTs. The findings in this study were consistent with density functional theory calculations performed using cluster models for the undoped, substitutional-N-doped and pyridine-like-N-doped CNTs.

Edge states and phase diagram for graphene under polarized light

Energy Technology Data Exchange (ETDEWEB)

Wang, Yi-Xiang, E-mail: wangyixiang@jiangnan.edu.cn [School of Science, Jiangnan University, Wuxi 214122 (China); Li, Fuxiang [Center for Nonlinear Studies and Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)

2016-07-01

In this work, we investigate the topological phase transitions in graphene under the modulation of circularly polarized light, by analyzing the changes of edge states and its topological structures. A full phase diagram, with several different topological phases, is presented in the parameter space spanned by the driving frequency and light strength. We find that the high-Chern number behavior is very common in the driven system. While the one-photon resonance can create the chiral edge states in the π-gap, the two-photon resonance will induce the counter-propagating edge modes in the zero-energy gap. When the driving light strength is strong, the number and even the chirality of the edge states may change in the π-gap. The robustness of the edge states to disorder potential is also examined. We close by discussing the feasibility of experimental proposals.

Imaging of Coulomb-Driven Quantum Hall Edge States

KAUST Repository

Lai, Keji

2011-10-01

The edges of a two-dimensional electron gas (2DEG) in the quantum Hall effect (QHE) regime are divided into alternating metallic and insulating strips, with their widths determined by the energy gaps of the QHE states and the electrostatic Coulomb interaction. Local probing of these submicrometer features, however, is challenging due to the buried 2DEG structures. Using a newly developed microwave impedance microscope, we demonstrate the real-space conductivity mapping of the edge and bulk states. The sizes, positions, and field dependence of the edge strips around the sample perimeter agree quantitatively with the self-consistent electrostatic picture. The evolution of microwave images as a function of magnetic fields provides rich microscopic information around the ν=2 QHE state. © 2011 American Physical Society.

Magnetic edge states in MoS2 characterized using density-functional theory

DEFF Research Database (Denmark)

Vojvodic, Aleksandra; Hinnemann, B.; Nørskov, Jens Kehlet

2009-01-01

It is known that the edges of a two-dimensional slab of insulating MoS2 exhibit one-dimensional metallic edge states, the so-called "brim states." Here, we find from density-functional theory calculations that several edge structures, which are relevant for the hydrodesulfurization process......, are magnetic. The magnetism is an edge phenomenon associated with certain metallic edge states. Interestingly, we find that among the two low-index edges, only the S edge displays magnetism under hydrodesulfurization conditions. In addition, the implications of this on the catalytic activity are investigated...

Engineering topological edge states in two dimensional magnetic photonic crystal

Science.gov (United States)

Yang, Bing; Wu, Tong; Zhang, Xiangdong

2017-01-01

Based on a perturbative approach, we propose a simple and efficient method to engineer the topological edge states in two dimensional magnetic photonic crystals. The topological edge states in the microstructures can be constructed and varied by altering the parameters of the microstructure according to the field-energy distributions of the Bloch states at the related Bloch wave vectors. The validity of the proposed method has been demonstrated by exact numerical calculations through three concrete examples. Our method makes the topological edge states "designable."

Copper Oxidation through Nucleation Sites of Chemical Vapor Deposited Graphene

DEFF Research Database (Denmark)

Luo, Birong; Whelan, Patrick Rebsdorf; Shivayogimath, Abhay

2016-01-01

We investigate the nucleation defect-triggered oxidation of Cu covered by CVD graphene during postannealing in air. The results reveal that different growth conditions may induce imperfect nucleation of graphene, and cause creation of defects near the nucleation point such as pin holes...... and amorphous carbon. These defects would serve as a pathway for the diffusion of 02 during thermal annealing, allowing oxidation of Cu to progress gradually from the nucleation center toward the growth edge. The oxidation process follows the graphene morphology closely; the shape of the oxidized area of Cu has...... a striking resemblance to that of the graphene flakes. Our work demonstrates that inferior graphene nucleation in CVD processes can compromise the oxidation resistance of a graphene-coated Cu substrate, and indirectly reveal the structure and integrity of graphene, which is of fundamental importance...

Computer simulation of chemical nucleation

International Nuclear Information System (INIS)

Turner, J.S.

1979-01-01

The problem of nucleation at chemical instabilities is investigated by means of microscopic computer simulation. The first-order transition of interest involves a new kind of nucleation arising from chemical transformations rather than physical forces. Here it is the chemical state of matter, and not matter itself, which is spatially localized to form the nucleus for transition between different chemical states. First, the concepts of chemical instability, nonequilibrium phase transition, and dissipative structure are reviewed briefly. Then recently developed methods of reactive molecular dynamics are used to study chemical nucleation in a simple model chemical reactions. Finally, the connection of these studies to nucleation and condensation processes involving physical and chemical interactions is explored. (orig.)

Principles of nucleation theory

International Nuclear Information System (INIS)

Clement, C.F.; Wood, M.H.

1980-01-01

The nucleation of small stable species is described in the problem of void growth by discrete rate equations. When gas is being produced the problem reduces to one of calculating the incubation dose for the gas bubble to void transition. A general expression for the steady state nucleation rate is derived for the case when voids are formed by vacancy fluctuations which enable an effective nucleation barrier to be crossed. (author)

Robustness of edge states in topological quantum dots against global electric field

Science.gov (United States)

Qu, Jin-Xian; Zhang, Shu-Hui; Liu, Ding-Yang; Wang, Ping; Yang, Wen

2017-07-01

The topological insulator has attracted increasing attention as a new state of quantum matter featured by the symmetry-protected edge states. Although the qualitative robustness of the edge states against local perturbations has been well established, it is not clear how these topological edge states respond quantitatively to a global perturbation. Here, we study the response of topological edge states in a HgTe quantum dot to an external in-plane electric field—a paradigmatic global perturbation in solid-state environments. We find that the stability of the topological edge state could be larger than that of the ground bulk state by several orders of magnitudes. This robustness may be verified by standard transport measurements in the Coulomb blockage regime. Our work may pave the way towards utilizing these topological edge states as stable memory devices for charge and/or spin information and stable emitter of single terahertz photons or entangled terahertz photon pairs for quantum communication.

Mapping Catalytically Relevant Edge Electronic States of MoS2

Science.gov (United States)

2018-01-01

Molybdenum disulfide (MoS2) is a semiconducting transition metal dichalcogenide that is known to be a catalyst for both the hydrogen evolution reaction (HER) as well as for hydro-desulfurization (HDS) of sulfur-rich hydrocarbon fuels. Specifically, the edges of MoS2 nanostructures are known to be far more catalytically active as compared to unmodified basal planes. However, in the absence of the precise details of the geometric and electronic structure of the active catalytic sites, a rational means of modulating edge reactivity remain to be developed. Here we demonstrate using first-principles calculations, X-ray absorption spectroscopy, as well as scanning transmission X-ray microscopy (STXM) imaging that edge corrugations yield distinctive spectroscopic signatures corresponding to increased localization of hybrid Mo 4d states. Independent spectroscopic signatures of such edge states are identified at both the S L2,3 and S K-edges with distinctive spatial localization of such states observed in S L2,3-edge STXM imaging. The presence of such low-energy hybrid states at the edge of the conduction band is seen to correlate with substantially enhanced electrocatalytic activity in terms of a lower Tafel slope and higher exchange current density. These results elucidate the nature of the edge electronic structure and provide a clear framework for its rational manipulation to enhance catalytic activity. PMID:29721532

Nucleation on a stepped surface with an Ehrlich–Schwöbel barrier

International Nuclear Information System (INIS)

Chromcova, Z; Chvoj, Z; Tringides, M C

2013-01-01

During deposition on a stepped surface the growth mode depends on the conditions such as temperature T, deposition rate F and width of the terraces w. In this work we studied the influence of all the above mentioned characteristics using the kinetic Monte Carlo (kMC) technique. We concentrated on the conditions on the terrace at the moment of the first nucleation. The critical density of monomers for nucleation η m decreases with the width of the terrace and the nucleation starts at surprisingly low densities of monomers. We tested several definitions of the critical width for nucleation w c used in various articles in the past and we compared our results with results of the analytical steady-state mean-field model (Ranguelov and Altman 2007 Phys. Rev. B 75 245419). To check how the simplified assumption about the steady-state regime during deposition influences the resulting dependence of w c ≃ (D/F) κ , we set and also solved a time-dependent analytical model. This analytical model as well as kMC predict that w c ≃ (D/F) 1/5 . kMC simulation also shows that the Ehrlich–Schwöbel barrier has only limited influence on the nucleation on the stepped surface at conditions close to the nucleation regime. For all widths of terraces there is a critical value of the Ehrlich–Schwöbel barrier, and only below this critical value does the Ehrlich–Schwöbel barrier affect the final value of the density of nuclei. The results of the kMC are summarized in a semi-empirical analytical formula which describes the dependence of the step-flow growth and nucleation on the terrace width w, diffusion coefficient D and deposition rate F. In our simulations we tested two models of the stepped surface with different thicknesses of the step, both with an Ehrlich–Schwöbel barrier on the edge of the terrace. (paper)

Electrically tunable robust edge states in graphene-based topological photonic crystal slabs

Science.gov (United States)

Song, Zidong; Liu, HongJun; Huang, Nan; Wang, ZhaoLu

2018-03-01

Topological photonic crystals are optical structures supporting topologically protected unidirectional edge states that exhibit robustness against defects. Here, we propose a graphene-based all-dielectric photonic crystal slab structure that supports two-dimensionally confined topological edge states. These topological edge states can be confined in the out-of-plane direction by two parallel graphene sheets. In the structure, the excitation frequency range of topological edge states can be dynamically and continuously tuned by varying bias voltage across the two parallel graphene sheets. Utilizing this kind of architecture, we construct Z-shaped channels to realize topological edge transmission with diffrerent frequencies. The proposal provides a new degree of freedom to dynamically control topological edge states and potential applications for robust integrated photonic devices and optical communication systems.

One-dimensional metallic edge states in MoS2

DEFF Research Database (Denmark)

Bollinger, Mikkel; Lauritsen, J.V.; Jacobsen, Karsten Wedel

2001-01-01

By the use of density functional calculations it is shown that the edges of a two-dimensional slab of insulating MoS2 exhibit several metallic states. These edge states can be viewed as one-dimensional conducting wires, and we show that they can be observed directly using scanning tunneling...

Antichiral Edge States in a Modified Haldane Nanoribbon

Science.gov (United States)

Colomés, E.; Franz, M.

2018-02-01

Topological phases of fermions in two dimensions are often characterized by chiral edge states. By definition, these propagate in opposite directions at the two parallel edges when the sample geometry is that of a rectangular strip. We introduce here a model which exhibits what we call "antichiral" edge modes. These propagate in the same direction at both parallel edges of the strip and are compensated by counterpropagating modes that reside in the bulk. General arguments and numerical simulations show that backscattering is suppressed even when strong disorder is present in the system. We propose a feasible experimental realization of a system showing such antichiral edge modes in transition metal dichalcogenide monolayers.

Damage Evolution in Complex-Phase and Dual-Phase Steels during Edge Stretching

Directory of Open Access Journals (Sweden)

Nikky Pathak

2017-03-01

Full Text Available The role of microstructural damage in controlling the edge stretchability of Complex-Phase (CP and Dual-Phase (DP steels was evaluated using hole tension experiments. The experiments considered a tensile specimen with a hole at the center of specimen that is either sheared (sheared edge condition or drilled and then reamed (reamed edge condition. The damage mechanism and accumulation in the CP and DP steels were systematically characterized by interrupting the hole tension tests at different strain levels using scanning electron microscope (SEM analysis and optical microscopy. Martensite cracking and decohesion of ferrite-martensite interfaces are the dominant nucleation mechanisms in the DP780. The primary source of void nucleation in the CP800 is nucleation at TiN particles, with secondary void formation at martensite/bainite interfaces near the failure strain. The rate of damage evolution is considerably higher for the sheared edge in contrast with the reamed edge since the shearing process alters the microstructure in the shear affected zone (SAZ by introducing work-hardening and initial damage behind the sheared edge. The CP microstructures were shown to be less prone to shear-induced damage than the DP materials resulting in much higher sheared edge formability. Microstructural damage in the CP and DP steels was characterized to understand the interaction between microstructure, damage evolution and edge formability during edge stretching. An analytical model for void evolution and coalescence was developed and applied to predict the damage rate in these rather diverse microstructures.

Damage Evolution in Complex-Phase and Dual-Phase Steels during Edge Stretching.

Science.gov (United States)

Pathak, Nikky; Butcher, Cliff; Worswick, Michael James; Bellhouse, Erika; Gao, Jeff

2017-03-27

The role of microstructural damage in controlling the edge stretchability of Complex-Phase (CP) and Dual-Phase (DP) steels was evaluated using hole tension experiments. The experiments considered a tensile specimen with a hole at the center of specimen that is either sheared (sheared edge condition) or drilled and then reamed (reamed edge condition). The damage mechanism and accumulation in the CP and DP steels were systematically characterized by interrupting the hole tension tests at different strain levels using scanning electron microscope (SEM) analysis and optical microscopy. Martensite cracking and decohesion of ferrite-martensite interfaces are the dominant nucleation mechanisms in the DP780. The primary source of void nucleation in the CP800 is nucleation at TiN particles, with secondary void formation at martensite/bainite interfaces near the failure strain. The rate of damage evolution is considerably higher for the sheared edge in contrast with the reamed edge since the shearing process alters the microstructure in the shear affected zone (SAZ) by introducing work-hardening and initial damage behind the sheared edge. The CP microstructures were shown to be less prone to shear-induced damage than the DP materials resulting in much higher sheared edge formability. Microstructural damage in the CP and DP steels was characterized to understand the interaction between microstructure, damage evolution and edge formability during edge stretching. An analytical model for void evolution and coalescence was developed and applied to predict the damage rate in these rather diverse microstructures.

Tunable Acoustic Valley-Hall Edge States in Reconfigurable Phononic Elastic Waveguides

Science.gov (United States)

Liu, Ting-Wei; Semperlotti, Fabio

2018-01-01

We investigate the occurrence of acoustic topological edge states in a 2D phononic elastic waveguide due to a phenomenon that is the acoustic analog of the quantum valley Hall effect. We show that a topological transition takes place between two lattices having broken space-inversion symmetry due to the application of a tunable strain field. This condition leads to the formation of gapless edge states at the domain walls, as further illustrated by the analysis of the bulk-edge correspondence and of the associated topological invariants. Interestingly, topological edge states can also be triggered at the boundary of a single domain, when boundary conditions are properly selected. We also show that the static modulation of the strain field allows us to tune the response of the material between the different supported edge states. Although time-reversal symmetry is still intact in this material system, the edge states are topologically protected when intervalley mixing is either weak or negligible. This characteristic enables selective valley injection, which is achieved via synchronized source strategy.

Magnetism of Nanographene-Based Microporous Carbon and Its Applications: Interplay of Edge Geometry and Chemistry Details in the Edge State

Science.gov (United States)

Enoki, Toshiaki; Kiguchi, Manabu

2018-03-01

This paper is a contribution to the Physical Review Applied collection in memory of Mildred S. Dresselhaus. Nanographenes have important edge geometry dependence in their electronic structures. In armchair edges, electron wave interference works to contribute to energetic stability. Meanwhile, zigzag edges possess an edge-localized and spin-polarized nonbonding edge state, which causes electronic, magnetic, and chemical activities. In addition to the geometry dependence, the electronic structures are seriously affected by edge chemistry details. The edge chemistry dependence together with edge geometries on the electronic structures are discussed with samples of randomly networked nanographenes (microporous activated carbon fibers) in pristine state and under high-temperature annealing. In the pristine sample with the edges oxidized in ambient atmospheric conditions, the edge state, which is otherwise unstable, can be stabilized because of the charge transfer from nanographene to terminating oxygen. Nanographene, whose edges consist of a combination of magnetic zigzag edges and nonmagnetic armchair edges, is found to be ferrimagnetic with a nonzero net magnetic moment created under the interplay between a strong intrazigzag-edge ferromagnetic interaction and intermediate-strength interzigzag-edge antiferromagnetic-ferromagnetic interaction. At heat-treatment temperatures just below the fusion start (approximately 1500 K), the edge-terminating structure is changed from oxygen-containing groups to hydrogen in the nanographene network. Additionally, hydrogen-terminated zigzag edges, which are present as the majority and chemically unstable, play a triggering role in fusion above 1500 K. The fusion start brings about an insulator-to-metal transition at TI -M˜1500 K . Local fusions taking place percolatively between nanographenes work to expand the π -bond network, eventually resulting in the development of antiferromagnetic short-range order toward spin glass in the

The effect of edge and impurities sites properties on their localized states in semi-infinite zigzag edged 2D honeycomb graphene sheet

OpenAIRE

Ahmed, Maher

2011-01-01

In this work, the tridiagonal method is used to distinguish between edges modes and area modes to study the edge sites properties effect on edge localized states of semi-infinite zigzag 2D honeycomb graphene sheet. The results show a realistic behavior for the dependance of edge localized states of zigzag graphene on the edge sites properties which explaining the experimental results of measured local density of states at the edge of graphene, while at the same time removing the inconsistence...

Floquet edge states in germanene nanoribbons

KAUST Repository

Tahir, Muhammad; Zhang, Qingyun; Schwingenschlö gl, Udo

2016-01-01

We theoretically demonstrate versatile electronic properties of germanene monolayers under circularly, linearly, and elliptically polarized light. We show for the high frequency regime that the edge states can be controlled by tuning the amplitude

Finite size effects on the helical edge states on the Lieb lattice

International Nuclear Information System (INIS)

Chen Rui; Zhou Bin

2016-01-01

For a two-dimensional Lieb lattice, that is, a line-centered square lattice, the inclusion of the intrinsic spin–orbit (ISO) coupling opens a topologically nontrivial gap, and gives rise to the quantum spin Hall (QSH) effect characterized by two pairs of gapless helical edge states within the bulk gap. Generally, due to the finite size effect in QSH systems, the edge states on the two sides of a strip of finite width can couple together to open a gap in the spectrum. In this paper, we investigate the finite size effect of helical edge states on the Lieb lattice with ISO coupling under three different kinds of boundary conditions, i.e., the straight, bearded and asymmetry edges. The spectrum and wave function of edge modes are derived analytically for a tight-binding model on the Lieb lattice. For a strip Lieb lattice with two straight edges, the ISO coupling induces the Dirac-like bulk states to localize at the edges to become the helical edge states with the same Dirac-like spectrum. Moreover, it is found that in the case with two straight edges the gapless Dirac-like spectrum remains unchanged with decreasing the width of the strip Lieb lattice, and no gap is opened in the edge band. It is concluded that the finite size effect of QSH states is absent in the case with the straight edges. However, in the other two cases with the bearded and asymmetry edges, the energy gap induced by the finite size effect is still opened with decreasing the width of the strip. It is also proposed that the edge band dispersion can be controlled by applying an on-site potential energy on the outermost atoms. (paper)

Dimers in nucleating vapors

Science.gov (United States)

Lushnikov, A. A.; Kulmala, M.

1998-09-01

The dimer stage of nucleation may affect considerably the rate of the nucleation process at high supersaturation of the nucleating vapor. Assuming that the dimer formation limits the nucleation rate, the kinetics of the particle formation-growth process is studied starting with the definition of dimers as bound states of two associating molecules. The partition function of dimer states is calculated by summing the Boltzmann factor over all classical bound states, and the equilibrium population of dimers is found for two types of intermolecular forces: the Lennard-Jones (LJ) and rectangular well+hard core (RW) potentials. The principle of detailed balance is used for calculating the evaporation rate of dimers. The kinetics of the particle formation-growth process is then investigated under the assumption that the trimers are stable with respect to evaporation and that the condensation rate is a power function of the particle mass. If the power exponent λ=n/(n+1) (n is a non-negative integer), the kinetics of the process is described by a finite set of moments of particle mass distribution. When the characteristic time of the particle formation by nucleation is much shorter than that of the condensational growth, n+2 universal functions of a nondimensional time define the kinetic process. These functions are calculated for λ=2/3 (gas-to-particle conversion in the free molecular regime) and λ=1/2 (formation of islands on surfaces).

Anomalous edge states and the bulk-edge correspondence for periodically-driven two dimensional systems

DEFF Research Database (Denmark)

Rudner, Mark Spencer; Lindner, Netanel; Berg, Erez

2013-01-01

revealed phenomena that cannot be characterized by analogy to the topological classification framework for static systems. In particular, in driven systems in two dimensions (2D), robust chiral edge states can appear even though the Chern numbers of all the bulk Floquet bands are zero. Here, we elucidate...... the crucial distinctions between static and driven 2D systems, and construct a new topological invariant that yields the correct edge-state structure in the driven case. We provide formulations in both the time and frequency domains, which afford additional insight into the origins of the “anomalous” spectra...... that arise in driven systems. Possibilities for realizing these phenomena in solid-state and cold-atomic systems are discussed....

Cytoplasmic Nucleation and Atypical Branching Nucleation Generate Endoplasmic Microtubules in Physcomitrella patens[OPEN

Science.gov (United States)

Nakaoka, Yuki; Kimura, Akatsuki; Tani, Tomomi; Goshima, Gohta

2015-01-01

The mechanism underlying microtubule (MT) generation in plants has been primarily studied using the cortical MT array, in which fixed-angled branching nucleation and katanin-dependent MT severing predominate. However, little is known about MT generation in the endoplasm. Here, we explored the mechanism of endoplasmic MT generation in protonemal cells of Physcomitrella patens. We developed an assay that utilizes flow cell and oblique illumination fluorescence microscopy, which allowed visualization and quantification of individual MT dynamics. MT severing was infrequently observed, and disruption of katanin did not severely affect MT generation. Branching nucleation was observed, but it showed markedly variable branch angles and was occasionally accompanied by the transport of nucleated MTs. Cytoplasmic nucleation at seemingly random locations was most frequently observed and predominated when depolymerized MTs were regrown. The MT nucleator γ-tubulin was detected at the majority of the nucleation sites, at which a single MT was generated in random directions. When γ-tubulin was knocked down, MT generation was significantly delayed in the regrowth assay. However, nucleation occurred at a normal frequency in steady state, suggesting the presence of a γ-tubulin-independent backup mechanism. Thus, endoplasmic MTs in this cell type are generated in a less ordered manner, showing a broader spectrum of nucleation mechanisms in plants. PMID:25616870

Gate-Controlled Transmission of Quantum Hall Edge States in Bilayer Graphene.

Science.gov (United States)

Li, Jing; Wen, Hua; Watanabe, Kenji; Taniguchi, Takashi; Zhu, Jun

2018-02-02

The edge states of the quantum Hall and fractional quantum Hall effect of a two-dimensional electron gas carry key information of the bulk excitations. Here we demonstrate gate-controlled transmission of edge states in bilayer graphene through a potential barrier with tunable height. The backscattering rate is continuously varied from 0 to close to 1, with fractional quantized values corresponding to the sequential complete backscattering of individual modes. Our experiments demonstrate the feasibility to controllably manipulate edge states in bilayer graphene, thus opening the door to more complex experiments.

Gate-Controlled Transmission of Quantum Hall Edge States in Bilayer Graphene

Science.gov (United States)

Li, Jing; Wen, Hua; Watanabe, Kenji; Taniguchi, Takashi; Zhu, Jun

2018-02-01

The edge states of the quantum Hall and fractional quantum Hall effect of a two-dimensional electron gas carry key information of the bulk excitations. Here we demonstrate gate-controlled transmission of edge states in bilayer graphene through a potential barrier with tunable height. The backscattering rate is continuously varied from 0 to close to 1, with fractional quantized values corresponding to the sequential complete backscattering of individual modes. Our experiments demonstrate the feasibility to controllably manipulate edge states in bilayer graphene, thus opening the door to more complex experiments.

Ballistic edge states in Bismuth nanowires revealed by SQUID interferometry.

Science.gov (United States)

Murani, Anil; Kasumov, Alik; Sengupta, Shamashis; Kasumov, Yu A; Volkov, V T; Khodos, I I; Brisset, F; Delagrange, Raphaëlle; Chepelianskii, Alexei; Deblock, Richard; Bouchiat, Hélène; Guéron, Sophie

2017-07-05

The protection against backscattering provided by topology is a striking property. In two-dimensional insulators, a consequence of this topological protection is the ballistic nature of the one-dimensional helical edge states. One demonstration of ballisticity is the quantized Hall conductance. Here we provide another demonstration of ballistic transport, in the way the edge states carry a supercurrent. The system we have investigated is a micrometre-long monocrystalline bismuth nanowire with topological surfaces, that we connect to two superconducting electrodes. We have measured the relation between the Josephson current flowing through the nanowire and the superconducting phase difference at its ends, the current-phase relation. The sharp sawtooth-shaped phase-modulated current-phase relation we find demonstrates that transport occurs selectively along two ballistic edges of the nanowire. In addition, we show that a magnetic field induces 0-π transitions and ϕ 0 -junction behaviour, providing a way to manipulate the phase of the supercurrent-carrying edge states and generate spin supercurrents.

Probing Individual Ice Nucleation Events with Environmental Scanning Electron Microscopy

Science.gov (United States)

Wang, Bingbing; China, Swarup; Knopf, Daniel; Gilles, Mary; Laskin, Alexander

2016-04-01

Heterogeneous ice nucleation is one of the processes of critical relevance to a range of topics in the fundamental and the applied science and technologies. Heterogeneous ice nucleation initiated by particles proceeds where microscopic properties of particle surfaces essentially control nucleation mechanisms. Ice nucleation in the atmosphere on particles governs the formation of ice and mixed phase clouds, which in turn influence the Earth's radiative budget and climate. Heterogeneous ice nucleation is still insufficiently understood and poses significant challenges in predictive understanding of climate change. We present a novel microscopy platform allowing observation of individual ice nucleation events at temperature range of 193-273 K and relative humidity relevant for ice formation in the atmospheric clouds. The approach utilizes a home built novel ice nucleation cell interfaced with Environmental Scanning Electron Microscope (IN-ESEM system). The IN-ESEM system is applied for direct observation of individual ice formation events, determining ice nucleation mechanisms, freezing temperatures, and relative humidity onsets. Reported microanalysis of the ice nucleating particles (INP) include elemental composition detected by the energy dispersed analysis of X-rays (EDX), and advanced speciation of the organic content in particles using scanning transmission x-ray microscopy with near edge X-ray absorption fine structure spectroscopy (STXM/NEXAFS). The performance of the IN-ESEM system is validated through a set of experiments with kaolinite particles with known ice nucleation propensity. We demonstrate an application of the IN-ESEM system to identify and characterize individual INP within a complex mixture of ambient particles.

(d -2 ) -Dimensional Edge States of Rotation Symmetry Protected Topological States

Science.gov (United States)

Song, Zhida; Fang, Zhong; Fang, Chen

2017-12-01

We study fourfold rotation-invariant gapped topological systems with time-reversal symmetry in two and three dimensions (d =2 , 3). We show that in both cases nontrivial topology is manifested by the presence of the (d -2 )-dimensional edge states, existing at a point in 2D or along a line in 3D. For fermion systems without interaction, the bulk topological invariants are given in terms of the Wannier centers of filled bands and can be readily calculated using a Fu-Kane-like formula when inversion symmetry is also present. The theory is extended to strongly interacting systems through the explicit construction of microscopic models having robust (d -2 )-dimensional edge states.

Numerical Investigation of Earthquake Nucleation on a Laboratory-Scale Heterogeneous Fault with Rate-and-State Friction

Science.gov (United States)

Higgins, N.; Lapusta, N.

2014-12-01

Many large earthquakes on natural faults are preceded by smaller events, often termed foreshocks, that occur close in time and space to the larger event that follows. Understanding the origin of such events is important for understanding earthquake physics. Unique laboratory experiments of earthquake nucleation in a meter-scale slab of granite (McLaskey and Kilgore, 2013; McLaskey et al., 2014) demonstrate that sample-scale nucleation processes are also accompanied by much smaller seismic events. One potential explanation for these foreshocks is that they occur on small asperities - or bumps - on the fault interface, which may also be the locations of smaller critical nucleation size. We explore this possibility through 3D numerical simulations of a heterogeneous 2D fault embedded in a homogeneous elastic half-space, in an attempt to qualitatively reproduce the laboratory observations of foreshocks. In our model, the simulated fault interface is governed by rate-and-state friction with laboratory-relevant frictional properties, fault loading, and fault size. To create favorable locations for foreshocks, the fault surface heterogeneity is represented as patches of increased normal stress, decreased characteristic slip distance L, or both. Our simulation results indicate that one can create a rate-and-state model of the experimental observations. Models with a combination of higher normal stress and lower L at the patches are closest to matching the laboratory observations of foreshocks in moment magnitude, source size, and stress drop. In particular, we find that, when the local compression is increased, foreshocks can occur on patches that are smaller than theoretical critical nucleation size estimates. The additional inclusion of lower L for these patches helps to keep stress drops within the range observed in experiments, and is compatible with the asperity model of foreshock sources, since one would expect more compressed spots to be smoother (and hence have

Binary nucleation kinetics. III. Transient behavior and time lags

International Nuclear Information System (INIS)

Wyslouzil, B.E.; Wilemski, G.

1996-01-01

Transient binary nucleation is more complex than unary because of the bidimensionality of the cluster formation kinetics. To investigate this problem qualitatively and quantitatively, we numerically solved the birth-death equations for vapor-to-liquid phase transitions. Our previous work showed that the customary saddle point and growth path approximations are almost always valid in steady state gas phase nucleation and only fail if the nucleated solution phase is significantly nonideal. Now, we demonstrate that in its early transient stages, binary nucleation rarely, if ever, occurs via the saddle point. This affects not only the number of particles forming but their composition and may be important for nucleation in glasses and other condensed mixtures for which time scales are very long. Before reaching the state of saddle point nucleation, most binary systems pass through a temporary stage in which the region of maximum flux extends over a ridge on the free energy surface. When ridge crossing nucleation is the steady state solution, it thus arises quite naturally as an arrested intermediate state that normally occurs in the development of saddle point nucleation. While the time dependent and steady state distributions of the fluxes and concentrations for each binary system are strongly influenced by the gas composition and species impingement rates, the ratio of nonequilibrium to equilibrium concentrations has a quasiuniversal behavior that is determined primarily by the thermodynamic properties of the liquid mixture. To test our quantitive results of the transient behavior, we directly calculated the time lag for the saddle point flux and compared it with the available analytical predictions. Although the analytical results overestimate the time lag by factors of 1.2-5, they should be adequate for purposes of planning experiments. We also found that the behavior of the saddle point time lag can indicate when steady state ridge crossing nucleation will occur

Gate-controlled tunneling of quantum Hall edge states in bilayer graphene

Science.gov (United States)

Zhu, Jun; Li, Jing; Wen, Hua

Controlled tunneling of integer and fractional quantum Hall edge states provides a powerful tool to probe the physics of 1D systems and exotic particle statistics. Experiments in GaAs 2DEGs employ either a quantum point contact or a line junction tunnel barrier. It is generally difficult to independently control the filling factors νL and νR on the two sides of the barrier. Here we show that in bilayer graphene both νL and νR as well as their Landau level structures can be independently controlled using a dual-split-gate structure. In addition, the height of the line-junction tunnel barrier implemented in our experiments is tunable via a 5th gate. By measuring the tunneling resistance across the junction RT we examine the equilibration of the edge states in a variety of νL/νR scenarios and under different barrier heights. Edge states from both sides are fully mixed in the case of a low barrier. As the barrier height increases, we observe plateaus in RT that correspond to sequential complete backscattering of edge states. Gate-controlled manipulation of edge states offers a new angle to the exploration of quantum Hall magnetism and fractional quantum Hall effect in bilayer graphene.

Rigorous decoupling between edge states in frustrated spin chains and ladders

Science.gov (United States)

Chepiga, Natalia; Mila, Frédéric

2018-05-01

We investigate the occurrence of exact zero modes in one-dimensional quantum magnets of finite length that possess edge states. Building on conclusions first reached in the context of the spin-1/2 X Y chain in a field and then for the spin-1 J1-J2 Heisenberg model, we show that the development of incommensurate correlations in the bulk invariably leads to oscillations in the sign of the coupling between edge states, and hence to exact zero energy modes at the crossing points where the coupling between the edge states rigorously vanishes. This is true regardless of the origin of the frustration (e.g., next-nearest-neighbor coupling or biquadratic coupling for the spin-1 chain), of the value of the bulk spin (we report on spin-1/2, spin-1, and spin-2 examples), and of the value of the edge-state emergent spin (spin-1/2 or spin-1).

Refining Nodes and Edges of State Machines

DEFF Research Database (Denmark)

Hallerstede, Stefan; Snook, Colin

2011-01-01

State machines are hierarchical automata that are widely used to structure complex behavioural specifications. We develop two notions of refinement of state machines, node refinement and edge refinement. We compare the two notions by means of examples and argue that, by adopting simple conventions...... refinement theory and UML-B state machine refinement influences the style of node refinement. Hence we propose a method with direct proof of state machine refinement avoiding the detour via Event-B that is needed by UML-B....

Mechanisms of nucleation in flashing flows

International Nuclear Information System (INIS)

Yan, F.; Giot, M.

1989-01-01

The mechanisms of nucleation have been analysed. Starting from the assumption that the activation of micro-cavities in the wall surfaces is the most probable nucleation mechanism in practical flashing system, the authors study in detail the nucleation in a micro-cavity. A three step nucleation criterion is proposed, namely: trapping cavity, activable cavity and active cavity. Then, a new nucleation model is presented. The output of the model is the prediction of the bubble departure frequency versus the thermodynamic state of the liquid and the geometry of the cavity. The model can also predict the nucleation site density if the nature of the wall and the surface roughness are know. The prediction have been successfully compared with some preliminary experimental results. By combining the present model with Jones'theory, the flashing inception is correctly predicted. The use of this nucleation model for the complete modelling of a flashing non-equilibrium flow is in progress

Topographic and spectroscopic characterization of electronic edge states in CVD grown graphene nanoribbons.

Science.gov (United States)

Pan, Minghu; Girão, E Costa; Jia, Xiaoting; Bhaviripudi, Sreekar; Li, Qing; Kong, Jing; Meunier, V; Dresselhaus, Mildred S

2012-04-11

We used scanning tunneling microscopy and spectroscopy (STM/S) techniques to analyze the relationships between the edge shapes and the electronic structures in as-grown chemical vapor deposition (CVD) graphene nanoribbons (GNRs). A rich variety of single-layered graphene nanoribbons exhibiting a width of several to 100 nm and up to 1 μm long were studied. High-resolution STM images highlight highly crystalline nanoribbon structures with well-defined and clean edges. Theoretical calculations indicate clear spin-split edge states induced by electron-electron Coulomb repulsion. The edge defects can significantly modify these edge states, and different edge structures for both sides of a single ribbon produce asymmetric electronic edge states, which reflect the more realistic features of CVD grown GNRs. Three structural models are proposed and analyzed to explain the observations. By comparing the models with an atomic resolution image at the edge, a pristine (2,1) structure was ruled out in favor of a reconstructed edge structure composed of 5-7 member rings, showing a better match with experimental results, and thereby suggesting the possibility of a defective morphology at the edge of CVD grown nanoribbons. © 2012 American Chemical Society

Interaction between the intrinsic edge state and the helical boundary state of topological insulator phase in bilayer graphene

Energy Technology Data Exchange (ETDEWEB)

Lü, Xiaoling [School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun 130022 (China); Jiang, Liwei [National Laboratory of Superhard Materials, Department of Physics, Jilin University, Changchun 130012 (China); Zheng, Yisong, E-mail: zhengys@jlu.edu.cn [National Laboratory of Superhard Materials, Department of Physics, Jilin University, Changchun 130012 (China)

2016-04-22

Graphene has intrinsic edge states localized at zigzag edge or lattice defect. Helical boundary states can also be established in such a two-dimensional carbon material at the boundary of topological insulator (TI) phase realized by the extrinsic Rashba spin–orbital coupling (SOC) in gated bilayer graphene. We theoretically investigate the interaction between these two kinds of edge (boundary) states when they coexist in a bilayer graphene. We find that this interaction gives rise to some very interesting results. In a zigzag edged nanoribbon of bilayer graphene, it is possible that the TI helical state does not localize at the TI phase boundary. Instead it moves to the nanoribbon edge even though the SOC is absent therein. In a bulk lattice of bilayer graphene embedded with two line defects, the numbers of helical state subbands at the two line defects are not equal to each other. In such a case, the backscattering lacking is still forbidden since the Kramers pairs are valley polarized. - Highlights: • The TI helical state moves to nanoribbon edge in a gated ZENR-BG. • The gapless modes of LD-BG at the two line defects are not equal to each other. • The Kramers pairs are still valley polarized in a gated LD-BG.

Strong Bulk-Edge Coupling in the Compressible Half-Filled Quantum Hall State

International Nuclear Information System (INIS)

Milovanovic, M.V.; Shimshoni, E.

1999-01-01

We studied analytically static correlators in the compressible half-filled quantum Hall state, which characterize the nature of charged excitations in the bulk and on the edge of the system. We employ a modified version of the plasma analogy - namely, a mapping to a classical two-dimensional system of interacting particles - similarly to what has been done in studies of the incompressible (Laughlin) states. However, the 'fake plasma' corresponding to the half-filled state is found to have anomalously weak screening properties. As a consequence, the correlations along the edge do not decay algebraically as in the incompressible case, thus indicating the breakdown of Wen's edge theory. On the other hand, the bulk correlator (which parallels the Girvin-MacDonald algebraic off-diagonal long range order) decays algebraically in a similar way as in the incompressible states, signifying the presence of some kind of bosonic order even in the compressible state. The above results suggest that due to the strong coupling between charged modes on the edge and the neutral Fermions (dipoles) in the bulk, the (attractive) correlation hole is not well defined on the edge. Hence, the system there can be modeled as a free Fermi gas of electrons (with an appropriate boundary condition). A possible experimental indication of a strong bulk-edge coupling at half-filling has been indeed observed in non-local resistance measurements [1]. We also suggest, that while our results contradict the validity of an effective one-dimensional description of the edge excitations on the static level, the dynamics may decouple the edge and bulk so as to recover the Laughlin-like behavior apparent in the experiment of Grayson et al

Nonclassical nucleation pathways in protein crystallization.

Science.gov (United States)

Zhang, Fajun

2017-11-08

Classical nucleation theory (CNT), which was established about 90 years ago, has been very successful in many research fields, and continues to be the most commonly used theory in describing the nucleation process. For a fluid-to-solid phase transition, CNT states that the solute molecules in a supersaturated solution reversibly form small clusters. Once the cluster size reaches a critical value, it becomes thermodynamically stable and favored for further growth. One of the most important assumptions of CNT is that the nucleation process is described by one reaction coordinate and all order parameters proceed simultaneously. Recent studies in experiments, computer simulations and theory have revealed nonclassical features in the early stage of nucleation. In particular, the decoupling of order parameters involved during a fluid-to-solid transition leads to the so-called two-step nucleation mechanism, in which a metastable intermediate phase (MIP) exists between the initial supersaturated solution and the final crystals. Depending on the exact free energy landscapes, the MIPs can be a high density liquid phase, mesoscopic clusters, or a pre-ordered state. In this review, we focus on the studies of nonclassical pathways in protein crystallization and discuss the applications of the various scenarios of two-step nucleation theory. In particular, we focus on protein solutions in the presence of multivalent salts, which serve as a model protein system to study the nucleation pathways. We wish to point out the unique features of proteins as model systems for further studies.

Nonclassical nucleation pathways in protein crystallization

Science.gov (United States)

Zhang, Fajun

2017-11-01

Classical nucleation theory (CNT), which was established about 90 years ago, has been very successful in many research fields, and continues to be the most commonly used theory in describing the nucleation process. For a fluid-to-solid phase transition, CNT states that the solute molecules in a supersaturated solution reversibly form small clusters. Once the cluster size reaches a critical value, it becomes thermodynamically stable and favored for further growth. One of the most important assumptions of CNT is that the nucleation process is described by one reaction coordinate and all order parameters proceed simultaneously. Recent studies in experiments, computer simulations and theory have revealed nonclassical features in the early stage of nucleation. In particular, the decoupling of order parameters involved during a fluid-to-solid transition leads to the so-called two-step nucleation mechanism, in which a metastable intermediate phase (MIP) exists between the initial supersaturated solution and the final crystals. Depending on the exact free energy landscapes, the MIPs can be a high density liquid phase, mesoscopic clusters, or a pre-ordered state. In this review, we focus on the studies of nonclassical pathways in protein crystallization and discuss the applications of the various scenarios of two-step nucleation theory. In particular, we focus on protein solutions in the presence of multivalent salts, which serve as a model protein system to study the nucleation pathways. We wish to point out the unique features of proteins as model systems for further studies.

Semiconducting states and transport in metallic armchair-edged graphene nanoribbons

International Nuclear Information System (INIS)

Chen Xiongwen; Wang Haiyan; Wan Haiqing; Zhou Guanghui; Song Kehui

2011-01-01

Based on the nonequilibrium Green's function method within the tight-binding approximation scheme, through a scanning tunneling microscopy (STM) model, we study the low-energy electronic states and transport properties of carbon chains in armchair-edged graphene nanoribbons (AGNRs). We show that semiconducting AGNRs possess only semiconducting chains, while metallic ones possess not only metallic chains but also unconventional semiconducting chains located at the 3jth (j≠0) column from the edge (the first chain) due to the vanishing of the metallic component in the electron wavefunction. The two types of states for carbon chains in a metallic AGNR system are demonstrated by different density of states and STM tunneling currents. Moreover, a similar phenomenon is predicted in the edge region of very wide AGNRs. However, there is remarkable difference in the tunneling current between narrow and wide ribbons.

A nanoscale temperature-dependent heterogeneous nucleation theory

International Nuclear Information System (INIS)

Cao, Y. Y.; Yang, G. W.

2015-01-01

Classical nucleation theory relies on the hypothetical equilibrium of the whole nucleation system, and neglects the thermal fluctuations of the surface; this is because the high entropic gains of the (thermodynamically extensive) surface would lead to multiple stable states. In fact, at the nanometer scale, the entropic gains of the surface are high enough to destroy the stability of the thermal equilibrium during nucleation, comparing with the whole system. We developed a temperature-dependent nucleation theory to elucidate the heterogeneous nucleation process, by considering the thermal fluctuations based on classical nucleation theory. It was found that the temperature not only affected the phase transformation, but also influenced the surface energy of the nuclei. With changes in the Gibbs free energy barrier, nucleation behaviors, such as the nucleation rate and the critical radius of the nuclei, showed temperature-dependent characteristics that were different from those predicted by classical nucleation theory. The temperature-dependent surface energy density of a nucleus was deduced based on our theoretical model. The agreement between the theoretical and experimental results suggested that the developed nucleation theory has the potential to contribute to the understanding and design of heterogeneous nucleation at the nanoscale

Topological helical edge states in water waves over a topographical bottom

KAUST Repository

Wu, Shi qiao

2017-11-27

We present the discovery of topologically protected helical edge states in water wave systems, which are realized in water wave propagating over a topographical bottom whose height is modulated periodically in a two-dimensional triangular pattern. We develop an effective Hamiltonian to characterize the dispersion relation and use spin Chern numbers to classify the topology. Through full wave simulations we unambiguously demonstrate the robustness of the helical edge states which are immune to defects and disorders so that the backscattering loss is significantly reduced. A spin splitter is designed for water wave systems, where helical edge states with different spin orientations are spatially separated with each other, and potential applications are discussed.

Topological helical edge states in water waves over a topographical bottom

KAUST Repository

Wu, Shi qiao; Wu, Ying; Mei, Jun

2017-01-01

We present the discovery of topologically protected helical edge states in water wave systems, which are realized in water wave propagating over a topographical bottom whose height is modulated periodically in a two-dimensional triangular pattern. We develop an effective Hamiltonian to characterize the dispersion relation and use spin Chern numbers to classify the topology. Through full wave simulations we unambiguously demonstrate the robustness of the helical edge states which are immune to defects and disorders so that the backscattering loss is significantly reduced. A spin splitter is designed for water wave systems, where helical edge states with different spin orientations are spatially separated with each other, and potential applications are discussed.

Symmetrical metallic and magnetic edge states of nanoribbon from semiconductive monolayer PtS2

Science.gov (United States)

Liu, Shan; Zhu, Heyu; Liu, Ziran; Zhou, Guanghui

2018-03-01

Transition metal dichalcogenides (TMD) MoS2 or graphene could be designed to metallic nanoribbons, which always have only one edge show metallic properties due to symmetric protection. In present work, a nanoribbon with two parallel metallic and magnetic edges was designed from a noble TMD PtS2 by employing first-principles calculations based on density functional theory (DFT). Edge energy, bonding charge density, band structure, density of states (DOS) and simulated scanning tunneling microscopy (STM) of four possible edge states of monolayer semiconductive PtS2 were systematically studied. Detailed calculations show that only Pt-terminated edge state among four edge states was relatively stable, metallic and magnetic. Those metallic and magnetic properties mainly contributed from 5d orbits of Pt atoms located at edges. What's more, two of those central symmetric edges coexist in one zigzag nanoribbon, which providing two atomic metallic wires thus may have promising application for the realization of quantum effects, such as Aharanov-Bohm effect and atomic power transmission lines in single nanoribbon.

Simulations of a non-Markovian description of nucleation

NARCIS (Netherlands)

Kuipers, J.; Barkema, G.T.

2010-01-01

In most nucleation theories, the state of a nucleating system is described by a distribution of droplet masses and this distribution evolves as a memoryless stochastic process. This is incorrect for a large class of nucleating systems. In a recent paper [ J. Kuipers and G. T. Barkema, Phys. Rev. E

Protected Pseudohelical Edge States in Z2-Trivial Proximitized Graphene

Science.gov (United States)

Frank, Tobias; Högl, Petra; Gmitra, Martin; Kochan, Denis; Fabian, Jaroslav

2018-04-01

We investigate topological properties of models that describe graphene on realistic substrates which induce proximity spin-orbit coupling in graphene. A Z2 phase diagram is calculated for the parameter space of (generally different) intrinsic spin-orbit coupling on the two graphene sublattices, in the presence of Rashba coupling. The most fascinating case is that of staggered intrinsic spin-orbit coupling which, despite being topologically trivial, Z2=0 , does exhibit edge states protected by time-reversal symmetry for zigzag ribbons as wide as micrometers. We call these states pseudohelical as their helicity is locked to the sublattice. The spin character and robustness of the pseudohelical modes is best exhibited on a finite flake, which shows that the edge states have zero g factor, carry a pure spin current in the cross section of the flake, and exhibit spin-flip reflectionless tunneling at the armchair edges.

Observation of topological edge states of acoustic metamaterials at subwavelength scale

Science.gov (United States)

Dai, Hongqing; Jiao, Junrui; Xia, Baizhan; Liu, Tingting; Zheng, Shengjie; Yu, Dejie

2018-05-01

Topological states are of key importance for acoustic wave systems owing to their unique transport properties. In this study, we develop a hexagonal array of hexagonal columns with Helmholtz resonators to obtain subwavelength Dirac cones. Rotation operations are performed to open the Dirac cones and obtain acoustic valley vortex states. In addition, we calculate the angular-dependent frequencies for the band edges at the K-point. Through a topological phase transition, the topological phase of pattern A can change into that of pattern B. The calculations for the bulk dispersion curves show that the acoustic metamaterials exhibit BA-type and AB-type topological edge states. Experimental results demonstrate that a sound wave can transmit well along the topological path. This study could reveal a simple approach to create acoustic topological edge states at the subwavelength scale.

Kinetics of transformations nucleated on random parallel planes: analytical modelling and computer simulation

International Nuclear Information System (INIS)

Rios, Paulo R; Assis, Weslley L S; Ribeiro, Tatiana C S; Villa, Elena

2012-01-01

In a classical paper, Cahn derived expressions for the kinetics of transformations nucleated on random planes and lines. He used those as a model for nucleation on the boundaries, edges and vertices of a polycrystal consisting of equiaxed grains. In this paper it is demonstrated that Cahn's expression for random planes may be used in situations beyond the scope envisaged in Cahn's original paper. For instance, we derived an expression for the kinetics of transformations nucleated on random parallel planes that is identical to that formerly obtained by Cahn considering random planes. Computer simulation of transformations nucleated on random parallel planes is carried out. It is shown that there is excellent agreement between simulated results and analytical solutions. Such an agreement is to be expected if both the simulation and the analytical solution are correct. (paper)

Evaporation rate of nucleating clusters.

Science.gov (United States)

Zapadinsky, Evgeni

2011-11-21

The Becker-Döring kinetic scheme is the most frequently used approach to vapor liquid nucleation. In the present study it has been extended so that master equations for all cluster configurations are included into consideration. In the Becker-Döring kinetic scheme the nucleation rate is calculated through comparison of the balanced steady state and unbalanced steady state solutions of the set of kinetic equations. It is usually assumed that the balanced steady state produces equilibrium cluster distribution, and the evaporation rates are identical in the balanced and unbalanced steady state cases. In the present study we have shown that the evaporation rates are not identical in the equilibrium and unbalanced steady state cases. The evaporation rate depends on the number of clusters at the limit of the cluster definition. We have shown that the ratio of the number of n-clusters at the limit of the cluster definition to the total number of n-clusters is different in equilibrium and unbalanced steady state cases. This causes difference in evaporation rates for these cases and results in a correction factor to the nucleation rate. According to rough estimation it is 10(-1) by the order of magnitude and can be lower if carrier gas effectively equilibrates the clusters. The developed approach allows one to refine the correction factor with Monte Carlo and molecular dynamic simulations.

Electronic states of zigzag graphene nanoribbons with edges reconstructed with topological defects

Energy Technology Data Exchange (ETDEWEB)

Pincak, R., E-mail: pincak@saske.sk [Institute of Experimental Physics, Slovak Academy of Sciences, Watsonova 47, 043 53 Kosice (Slovakia); Bogoliubov Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, 141980 Dubna, Moscow Region (Russian Federation); Smotlacha, J., E-mail: smota@centrum.cz [Bogoliubov Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, 141980 Dubna, Moscow Region (Russian Federation); Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University, Brehova 7, 110 00 Prague (Czech Republic); Osipov, V.A., E-mail: osipov@theor.jinr.ru [Bogoliubov Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, 141980 Dubna, Moscow Region (Russian Federation)

2015-10-15

The energy spectrum and electronic density of states (DOS) of zigzag graphene nanoribbons with edges reconstructed with topological defects are investigated within the tight-binding method. In case of the Stone–Wales zz(57) edge the low-energy spectrum is markedly changed in comparison to the pristine zz edge. We found that the electronic DOS at the Fermi level is different from zero at any width of graphene nanoribbons. In contrast, for ribbons with heptagons only at one side and pentagons at another one the energy gap at the Fermi level is open and the DOS is equal to zero. The reason is the influence of uncompensated topological charges on the localized edge states, which are topological in nature. This behavior is similar to that found for the structured external electric potentials along the edges.

Nucleation of ripplocations through atomistic modeling of surface nanoindentation in graphite

Science.gov (United States)

Freiberg, D.; Barsoum, M. W.; Tucker, G. J.

2018-05-01

In this work, we study the nucleation and subsequent evolution behavior of ripplocations - a newly proposed strain accommodating defect in layered materials where one, or more, layers buckle orthogonally to the layers - using atomistic modeling of graphite. To that effect, we model the response to cylindrical indenters with radii R of 50, 100, and 250 nm, loaded edge-on into graphite layers and the strain gradient effects beneath the indenter are quantified. We show that the response is initially elastic followed by ripplocation nucleation, and growth of multiple fully reversible ripplocation boundaries below the indenter. In the elastic region, the stress is found to be a function of indentation volume; beyond the elastic regime, the interlayer strain gradient emerges as paramount in the onset of ripplocation nucleation and subsequent in-plane stress relaxation. Furthermore, ripplocation boundaries that nucleate from the alignment of ripplocations on adjacent layers are exceedingly nonlocal and propagate, wavelike, away from the indented surface. This work not only provides a critical understanding of the mechanistic underpinnings of the deformation of layered solids and formation of kink boundaries, but also provides a more complete description of the nucleation mechanics of ripplocations and their strain field dependence.

Metadynamics studies of crystal nucleation

Science.gov (United States)

Giberti, Federico; Salvalaglio, Matteo; Parrinello, Michele

2015-01-01

Crystallization processes are characterized by activated events and long timescales. These characteristics prevent standard molecular dynamics techniques from being efficiently used for the direct investigation of processes such as nucleation. This short review provides an overview on the use of metadynamics, a state-of-the-art enhanced sampling technique, for the simulation of phase transitions involving the production of a crystalline solid. In particular the principles of metadynamics are outlined, several order parameters are described that have been or could be used in conjunction with metadynamics to sample nucleation events and then an overview is given of recent metadynamics results in the field of crystal nucleation. PMID:25866662

Metadynamics studies of crystal nucleation

Directory of Open Access Journals (Sweden)

Federico Giberti

2015-03-01

Full Text Available Crystallization processes are characterized by activated events and long timescales. These characteristics prevent standard molecular dynamics techniques from being efficiently used for the direct investigation of processes such as nucleation. This short review provides an overview on the use of metadynamics, a state-of-the-art enhanced sampling technique, for the simulation of phase transitions involving the production of a crystalline solid. In particular the principles of metadynamics are outlined, several order parameters are described that have been or could be used in conjunction with metadynamics to sample nucleation events and then an overview is given of recent metadynamics results in the field of crystal nucleation.

Arsenic K-edge X-ray absorption near-edge spectroscopy to determine oxidation states of arsenic of a coastal aquifer–aquitard system

International Nuclear Information System (INIS)

Wang, Ya; Jiao, Jiu Jimmy; Zhu, Sanyuan; Li, Yiliang

2013-01-01

Determination of oxidation states of solid-phase arsenic in bulk sediments is a valuable step in the evaluation of its bioavailability and environmental fate in deposits, but is difficult when the sediments have low arsenic contents and heterogeneous distribution of arsenic species. As K-edge X-ray absorption near-edge spectroscopy (XANES) was used to determine quantitatively the oxidation states of arsenic in sediments collected from different depths of boreholes in the Pearl River Delta, China, where the highest aquatic arsenic concentration is 161.4 μg/L, but the highest solid arsenic content only 39.6 mg/kg. The results demonstrated that XANES is efficient in determining arsenic oxidation states of the sediments with low arsenic contents and multiple arsenic species. The study on the high-resolution vertical variations of arsenic oxidation states also indicated that these states are influenced strongly by groundwater activities. With the help of geochemical data, solid arsenic speciation, toxicity and availability were further discussed. -- Highlights: •XANES is efficient in determining arsenic oxidation states of the bulk sediments. •Distribution of arsenic oxidation states is consistent with geochemical conditions. •Arsenic oxidation states are influenced strongly by groundwater activities. -- As K-edge X-ray absorption near-edge spectroscopy is efficient in determining arsenic oxidation states of the bulk sediments with low arsenic contents and heterogeneous distribution of arsenic species

Epitaxial strain relaxation by provoking edge dislocation dipoles

Science.gov (United States)

Soufi, A.; El-Hami, K.

2018-02-01

Thin solid films have been used in various devices and engineering systems such as rapid development of highly integrated electronic circuits, the use of surface coatings to protect structural materials in high temperature environments, and thin films are integral parts of many micro-electro-mechanical systems designed to serve as sensors, actuators. Among techniques of ultra-thin films deposition, the heteroepitaxial method becomes the most useful at nanoscale level to obtain performed materials in various applications areas. On the other hand, stresses that appeared during the elaboration of thin films could rise deformations and fractures in materials. The key solution to solve this problem at the nanoscale level is the nucleation of interface dislocations from free surfaces. By provoking edge dislocation dipoles we obtained a strain relaxation in thin films. Moreover, the dynamic of nucleation in edge dislocations from free lateral surfaces was also studied.

Valley-filtered edge states and quantum valley Hall effect in gated bilayer graphene.

Science.gov (United States)

Zhang, Xu-Long; Xu, Lei; Zhang, Jun

2017-05-10

Electron edge states in gated bilayer graphene in the quantum valley Hall (QVH) effect regime can carry both charge and valley currents. We show that an interlayer potential splits the zero-energy level and opens a bulk gap, yielding counter-propagating edge modes with different valleys. A rich variety of valley current states can be obtained by tuning the applied boundary potential and lead to the QVH effect, as well as to the unbalanced QVH effect. A method to individually manipulate the edge states by the boundary potentials is proposed.

Asperity-Type Potential Foreshock Sources Driven by Nucleation-Induced Creep within a Rate-and-State Fault Model

Science.gov (United States)

Higgins, N.; Lapusta, N.

2016-12-01

What physical mechanism drives the occurrence of foreshocks? Many studies have suggested that slow slip from the mainshock nucleation is a necessary ingredient for explaining foreshock observations. We explore this view, investigating asperity-type foreshock sources driven by nucleation-induced creep using rate-and-state fault models, and numerically simulatie their behavior over many rupture cycles. Inspired by the unique laboratory experiments of earthquake nucleation and rupture conducted on a meter-scale slab of granite by McLaskey and colleagues, we model potential foreshock sources as "bumps" on the fault interface by assigning a significantly higher normal compression and, in some cases, increased smoothness (lower characteristic slip) over small patches within a seismogenic fault. In order to study the mechanics of isolated patch-induced seismic events preceding the mainshock, we separate these patches sufficiently in space. The simulation results show that our rate-and-state fault model with patches of locally different properties driven by the slow nucleation of the mainshock is indeed able to produce isolated microseismicity before the mainshock. Remarkably, the stress drops of these precursory events are compatible with observations and approximately independent of the patch compression, despite the wide range of the elevated patch compression used in different simulations. We find that this unexpected property of stress drops for this type of model is due to two factors. Firstly, failure of stronger patches results in rupture further into the surrounding fault, keeping the average stress drop down. Secondly, patches close to their local nucleation size relieve a significant amount of stress via aseismic pre-slip, which also helps to keep the stress drop down. Our current work is directed towards investigating the seismic signature of such events and the potential differences with other types of microseismicity.

Edge state preparation in a one-dimensional lattice by quantum Lyapunov control

International Nuclear Information System (INIS)

Zhao, X L; Shi, Z C; Qin, M; Yi, X X

2017-01-01

Quantum Lyapunov control uses a feedback control methodology to determine control fields applied to control quantum systems in an open-loop way. In this work, we employ two Lyapunov control schemes to prepare an edge state for a fermionic chain consisting of cold atoms loaded in an optical lattice. Such a chain can be described by the Harper model. Corresponding to the two schemes, two types of quantum Lyapunov functions are considered. The results show that both the schemes are effective at preparing the edge state within a wide range of parameters. We found that the edge state can be prepared with high fidelity even if there are moderate fluctuations of on-site or hopping potentials. Both control schemes can be extended to similar chains (3 m + d , d = 2) of different lengths. Since a regular amplitude control field is easier to apply in practice, an amplitude-modulated control field is used to replace the unmodulated one. Such control approaches provide tools to explore the edge states of one-dimensional topological materials. (paper)

Physical characterization of diesel exhaust nucleation mode particles

Energy Technology Data Exchange (ETDEWEB)

Lahde, T.

2013-11-01

An increasing concern of the adverse health effects of aerosol particles is forcing the combustion engine industry to develop engines with lower particle emissions. The industry has put most of their efforts into soot control and has achieved a significant reduction in diesel exhaust particle mass. Nevertheless, it is not clear that the large particles, dominating the mass, cause the harmfulness of the exhaust particles in the biological interaction. Nowadays, the harmful potential of diesel exhaust particles often connects with the particle surface area, and the view has turned to particle number below 100 nm size range. Unfortunately, the achieved low exhaust particle mass does not necessarily imply a low particle number. This text focuses on the physical characteristics of diesel exhaust nucleation model particles. The volatility characteristics and the electrical charge state of the particles are studied first. Second, the relation between the nonvolatile nucleation mode emissions and the soot, the nitrogen oxide (NO{sub x}) emissions and the engine parameters are covered. The nucleation mode particles had distinctively different physical characteristics with different after-treatment systems. The nucleation mode was volatile and electrically neutral with a diesel particle filter after-treatment system. Without an after-treatment system or with an after-treatment system with low particle removal efficiency, the nucleation mode was partly nonvolatile and included an electrical charge. The difference suggests different formation routes for the nucleation particles with different after-treatment systems. The existence of the nonvolatile nucleation mode particles also affected the soot mode charge state. The soot charge state was positively biased when the nonvolatile nucleation mode was detected but slightly negatively biased when the nonvolatile nucleation mode was absent. The nonvolatile nucleation mode was always negatively biased. This electrical charge

Imaging of Coulomb-Driven Quantum Hall Edge States

KAUST Repository

Lai, Keji; Kundhikanjana, Worasom; Kelly, Michael A.; Shen, Zhi-Xun; Shabani, Javad; Shayegan, Mansour

2011-01-01

The edges of a two-dimensional electron gas (2DEG) in the quantum Hall effect (QHE) regime are divided into alternating metallic and insulating strips, with their widths determined by the energy gaps of the QHE states and the electrostatic Coulomb

Atomistic simulation of dislocation nucleation barriers from cracktips in α-Fe

International Nuclear Information System (INIS)

Gordon, Peter A; Neeraj, T; Luton, Michael J

2008-01-01

In this work, we demonstrate that activation pathways for dislocation loop nucleation from cracktips can be explored with full atomistic detail using an efficient form of the nudged elastic band method. The approach is demonstrated in detail with an example of edge emission from an Fe crack under mode II loading, wherein activation energy barriers are obtained as a function of sub-critical stress intensity and the energy barriers for loop formation are compared with 2D calculations. Activation energy barriers are also computed for an intrinsically ductile cracktip orientation under mode I loading, from which we can infer the frequency of nucleation from the cracktip

Nucleation of voids - the impurity effect

International Nuclear Information System (INIS)

Chen, I-W; Taiwo, A.

1984-01-01

Nucleation of voids under irradiation in multicomponent alloys remains an unsolved theoretical problem. Of particular interest are the effects of nonequilibrium solute segregation phenomena on the critical nucleus and the nucleation rate. The resolution of the multicomponent nucleation in a dissipative system also has broader implication to the field of irreversible thermodynamics. The present paper describes a recent study of solute segregation effects in void nucleation. We begin with a thermodynamic model for a nonequilibrium void with interfacial segregation. The thermodynamic model is coupled with kinetic considerations of solute/solvent diffusion under a bias, which is itself related to segregation by the coating effect, to assess the stability of void embryos. To determine nucleation rate, we develop a novel technique by extending the most probable path method in statistical mechanics for nonequilibrium steady state to simulate large fluctuation with nonlinear dissipation. The path of nucleation is determined by solving an analogous problem on particle trajectory in classical dynamics. The results of both the stability analysis and the fluctuation analysis establish the paramount significance of the impurity effect via the mechanism of nonequilibrium segregation. We conclude that over-segregation is probably the most general cause for the apparently low nucleation barriers that are responsible for nearly ubiquitous occurrence of void swelling in common metals

Gap states and edge properties of rectangular graphene quantum dot in staggered potential

Science.gov (United States)

Jeong, Y. H.; Eric Yang, S.-R.

2017-09-01

We investigate edge properties of a gapful rectangular graphene quantum dot in a staggered potential. In such a system gap states with discrete and closely spaced energy levels exist that are spatially located on the left or right zigzag edge. We find that, although the bulk states outside the energy gap are nearly unaffected, spin degeneracy of each gap state is lifted by the staggered potential. We have computed the occupation numbers of spin-up and -down gap states at various values of the strength of the staggered potential. The electronic and magnetic properties of the zigzag edges depend sensitively on these numbers. We discuss the possibility of applying this system as a single electron spintronic device.

New trends in the nucleation research

Science.gov (United States)

Anisimov, M. P.; Hopke, P. K.

2017-09-01

During the last half of century the most of efforts have been directed towards small molecule system modeling using intermolecular potentials. Summarizing the nucleation theory, it can be concluded that the nowadays theory is far from complete. The vapor-gas nucleation theory can produce values that deviate from the experimental results by several orders of magnitude currently. Experiments on the vapor-gas nucleation rate measurements using different devices show significant inconsistencies in the measured rates as well. Theoretical results generally are quite reasonable for sufficiently low vapor nucleation rates where the capillary approximation is applicable. In the present research the advantages and current problems of the vapor-gas nucleation experiments are discussed briefly and a view of the future studies is presented. Using the brake points of the first derivative for the nucleation rate surface as markers of the critical embryos phase change is fresh idea to show the gas-pressure effect for the nucleating vapor-gas systems. To test the accuracy of experimental techniques, it is important to have a standard system that can be measured over a range of nucleation conditions. Several results illustrate that high-pressure techniques are needed to study multi-channel nucleation. In practical applications, parametric theories can be used for the systems of interest. However, experimental measurements are still the best source of information on nucleation rates. Experiments are labor intensive and costly, and thus, it is useful to extend the value of limited experimental measurements to a broader range of nucleation conditions. Only limited experimental data one needs for use in normalizing the slopes of the linearized nucleation rate surfaces. The nucleation rate surface is described in terms of steady-state nucleation rates. It is supposed that several new measuring systems, such as High Pressure Flow Diffusion Chamber for pressure limit up to 150 bar will be

Effect of inter-species selective interactions on the thermodynamics and nucleation free-energy barriers of a tessellating polyhedral compound

International Nuclear Information System (INIS)

Escobedo, Fernando A.

2016-01-01

The phase behavior and the homogeneous nucleation of an equimolar mixture of octahedra and cuboctahedra are studied using thermodynamic integration, Gibbs-Duhem integration, and umbrella sampling simulations. The components of this mixture are modeled as polybead objects of equal edge lengths so that they can assemble into a space-filling compound with the CsCl crystal structure. Taking as reference the hard-core system where the compound crystal does not spontaneously nucleate, we quantified the effect of inter-species selective interactions on facilitating the disorder-to-order transition. Facet selective and facet non-selective inter-species attractions were considered, and while the former was expectedly more favorable toward the target tessellating structure, the latter was found to be similarly effective in nucleating the crystal compound. Ranges for the strength of attractions and degree of supersaturation were identified where the nucleation free-energy barrier was small enough to foretell a fast process but large enough to prevent spinodal fluctuations that can trap the system in dense metastable states lacking long-range order. At those favorable conditions, the tendency toward the local orientational order favored by packing entropy is amplified and found to play a key role seeding nuclei with the CsCl structure.

Topological Edge-State Manifestation of Interacting 2D Condensed Boson-Lattice Systems in a Harmonic Trap

Science.gov (United States)

Galilo, Bogdan; Lee, Derek K. K.; Barnett, Ryan

2017-11-01

In this Letter, it is shown that interactions can facilitate the emergence of topological edge states of quantum-degenerate bosonic systems in the presence of a harmonic potential. This effect is demonstrated with the concrete model of a hexagonal lattice populated by spin-one bosons under a synthetic gauge field. In fermionic or noninteracting systems, the presence of a harmonic trap can obscure the observation of edge states. For our system with weakly interacting bosons in the Thomas-Fermi regime, we can clearly see a topological band structure with a band gap traversed by edge states. We also find that the number of edge states crossing the gap is increased in the presence of a harmonic trap, and the edge modes experience an energy shift while traversing the first Brillouin zone which is related to the topological properties of the system. We find an analytical expression for the edge-state energies and our comparison with numerical computation shows excellent agreement.

Topological Edge-State Manifestation of Interacting 2D Condensed Boson-Lattice Systems in a Harmonic Trap.

Science.gov (United States)

Galilo, Bogdan; Lee, Derek K K; Barnett, Ryan

2017-11-17

In this Letter, it is shown that interactions can facilitate the emergence of topological edge states of quantum-degenerate bosonic systems in the presence of a harmonic potential. This effect is demonstrated with the concrete model of a hexagonal lattice populated by spin-one bosons under a synthetic gauge field. In fermionic or noninteracting systems, the presence of a harmonic trap can obscure the observation of edge states. For our system with weakly interacting bosons in the Thomas-Fermi regime, we can clearly see a topological band structure with a band gap traversed by edge states. We also find that the number of edge states crossing the gap is increased in the presence of a harmonic trap, and the edge modes experience an energy shift while traversing the first Brillouin zone which is related to the topological properties of the system. We find an analytical expression for the edge-state energies and our comparison with numerical computation shows excellent agreement.

Influence of an oscillator bath on the nucleation rate

International Nuclear Information System (INIS)

Amritkar, R.E.

1984-09-01

The nucleation rate of a system in a metastable state coupled to an oscillator bath is considered. It is shown that for a weak coupling and small oscillator frequencies the nucleation rate increases. (author)

Edge State Propagation Direction in the Fractional Quantum Hall Regime: Multi-Terminal Magnetocapacitance Experiment

International Nuclear Information System (INIS)

JOHNSON, B.L.; MOON, JEONG-SUN; RENO, JOHN L.; SIMMONS, JERRY A.

1999-01-01

The propagation direction of fractional quantum Hall effect (FQHE) edge states has been investigated experimentally via the symmetry properties of the multi-terminal capacitances of a two dimensional electron gas. Although strong asymmetries with respect to zero magnetic field appear, no asymmetries with respect to even denominator Landau level filling factor ν are seen. This indicates that current-carrying FQHE edge states propagate in the same direction as integer QHE edge states. In addition, anomalous capacitance features, indicative of enhanced bulk conduction, are observed at ν = 1/2 and 3/2

Helical edge states and fractional quantum Hall effect in a graphene electron-hole bilayer.

Science.gov (United States)

Sanchez-Yamagishi, Javier D; Luo, Jason Y; Young, Andrea F; Hunt, Benjamin M; Watanabe, Kenji; Taniguchi, Takashi; Ashoori, Raymond C; Jarillo-Herrero, Pablo

2017-02-01

Helical 1D electronic systems are a promising route towards realizing circuits of topological quantum states that exhibit non-Abelian statistics. Here, we demonstrate a versatile platform to realize 1D systems made by combining quantum Hall (QH) edge states of opposite chiralities in a graphene electron-hole bilayer at moderate magnetic fields. Using this approach, we engineer helical 1D edge conductors where the counterpropagating modes are localized in separate electron and hole layers by a tunable electric field. These helical conductors exhibit strong non-local transport signals and suppressed backscattering due to the opposite spin polarizations of the counterpropagating modes. Unlike other approaches used for realizing helical states, the graphene electron-hole bilayer can be used to build new 1D systems incorporating fractional edge states. Indeed, we are able to tune the bilayer devices into a regime hosting fractional and integer edge states of opposite chiralities, paving the way towards 1D helical conductors with fractional quantum statistics.

Droplet Nucleation: Physically-Based Parameterizations and Comparative Evaluation

Directory of Open Access Journals (Sweden)

Steve Ghan

2011-10-01

Full Text Available One of the greatest sources of uncertainty in simulations of climate and climate change is the influence of aerosols on the optical properties of clouds. The root of this influence is the droplet nucleation process, which involves the spontaneous growth of aerosol into cloud droplets at cloud edges, during the early stages of cloud formation, and in some cases within the interior of mature clouds. Numerical models of droplet nucleation represent much of the complexity of the process, but at a computational cost that limits their application to simulations of hours or days. Physically-based parameterizations of droplet nucleation are designed to quickly estimate the number nucleated as a function of the primary controlling parameters: the aerosol number size distribution, hygroscopicity and cooling rate. Here we compare and contrast the key assumptions used in developing each of the most popular parameterizations and compare their performances under a variety of conditions. We find that the more complex parameterizations perform well under a wider variety of nucleation conditions, but all parameterizations perform well under the most common conditions. We then discuss the various applications of the parameterizations to cloud-resolving, regional and global models to study aerosol effects on clouds at a wide range of spatial and temporal scales. We compare estimates of anthropogenic aerosol indirect effects using two different parameterizations applied to the same global climate model, and find that the estimates of indirect effects differ by only 10%. We conclude with a summary of the outstanding challenges remaining for further development and application.

A comparative study on the edge states in phosphorene quantum dots and rings

Energy Technology Data Exchange (ETDEWEB)

Jiang, Z.T., E-mail: jiangzhaotan@bit.edu.cn; Liang, F.X.; Zhang, X.D.

2017-01-30

Using the tight-binding Hamiltonian approach, we comparatively investigate the energy spectrums of triangular zigzag phosphorene quantum dots (PQDs) and rings (PQRs), as well as their potential applications. In comparison with the outer edge states in the PQD, new extra inner edge states can be produced in the PQR by its internal hole. A transition from the uncoupled to coupled edge states can be induced by decreasing the width between the outer and inner edges of the PQR. Also, the edge states in PQD/PQR are all anisotropically localized in one side, rather than three sides as in triangular graphene quantum dots (QDs) and rings (QRs). Furthermore, the PQD/PQR energy levels can be anisotropically manipulated by the external electric fields and strains, clearly demonstrating their potential applications in field effect transistors or electromechanical devices. In the meanwhile, we also consider the electron probability distributions corresponding to the different energy levels, clearly exposing the characteristics of the PQD/PQR energy levels. The comparison between the asymmetrical triangular PQDs/PQRs and the symmetrical triangular QDs/QRs in graphene should be instructive for understanding the similar triangular QDs/QRs in other two-dimensional layered materials, as well as other types of QDs/QRs of different shapes. - Highlights: • We make a comparative study on the energy levels of the phosphorene quantum dots and rings. • The energy levels can be anisotropically controlled by the electric field and the strains, different from those in graphene counterparts. • The edge states in phosphorene triangular quantum dot and rings are anisotropic. • A helpful reference for understanding phosphorene nanostructures of other shapes and designing devices.

Systematic coarse-graining in nucleation theory

Science.gov (United States)

Schweizer, M.; Sagis, L. M. C.

2015-08-01

In this work, we show that the standard method to obtain nucleation rate-predictions with the aid of atomistic Monte Carlo simulations leads to nucleation rate predictions that deviate 3 - 5 orders of magnitude from the recent brute-force molecular dynamics simulations [Diemand et al., J. Chem. Phys. 139, 074309 (2013)] conducted in the experimental accessible supersaturation regime for Lennard-Jones argon. We argue that this is due to the truncated state space the literature mostly relies on, where the number of atoms in a nucleus is considered the only relevant order parameter. We here formulate the nonequilibrium statistical mechanics of nucleation in an extended state space, where the internal energy and momentum of the nuclei are additionally incorporated. We show that the extended model explains the lack in agreement between the molecular dynamics simulations by Diemand et al. and the truncated state space. We demonstrate additional benefits of using the extended state space; in particular, the definition of a nucleus temperature arises very naturally and can be shown without further approximation to obey the fluctuation law of McGraw and LaViolette. In addition, we illustrate that our theory conveniently allows to extend existing theories to richer sets of order parameters.

High-Harmonic Generation in Solids with and without Topological Edge States

DEFF Research Database (Denmark)

Bauer, Dieter; Hansen, Kenneth Christian Klochmann

2018-01-01

High-harmonic generation in the two topological phases of a finite, one-dimensional, periodic structure is investigated using a self-consistent time-dependent density functional theory approach. For harmonic photon energies smaller than the band gap, the harmonic yield is found to differ by up...... to 14 orders of magnitude for the two topological phases. This giant topological effect is explained by the degree of destructive interference in the harmonic emission of all valence-band (and edge-state) electrons, which strongly depends on whether or not topological edge states are present...

Nucleation of Recrystallization studied by EBSP and 3DXRD

DEFF Research Database (Denmark)

West, Stine

2009-01-01

When a deformed crystalline material is annealed, recrystallization will typically take place. In this process new perfect crystals nucleate and grow, consuming the deformation structure. Traditionally, nucleation theories state that the crystal orientations of these new grains were already present...... in the deformed state, but several experiments have shown the emergence of what appears to be new orientations. The purpose of the present project was to observe nucleation of recrystallization both on surfaces and in the bulk. Special focus was on the possible formation of nuclei with orientations not present...... in the deformed matrix before annealing. To facilitate the nucleation studies, a well-annealed starting material was prepared from high-purity aluminum with a large average grain size and almost straight grain boundaries mostly forming triple junctions with angles close to 120°. The large grain size was necessary...

Ion irradiation enhanced crystal nucleation in amorphous Si thin films

International Nuclear Information System (INIS)

Im, J.S.; Atwater, H.A.

1990-01-01

The nucleation kinetics of the amorphous-to-crystal transition of Si films under 1.5 MeV Xe + irradiation have been investigated by means of in situ transmission electron microscopy in the temperature range T=500--580 degree C. After an incubation period during which negligible nucleation occurs, a constant nucleation rate was observed in steady state, suggesting that homogeneous nucleation occurred. Compared to thermal crystallization, a significant enhancement in the nucleation rate during high-energy ion irradiation (five to seven orders of magnitude) was observed with an apparent activation energy of 3.9±0.75 eV

Nucleation and cavitation in parahydrogen

International Nuclear Information System (INIS)

Pi, Martí; Barranco, Manuel; Navarro, Jesús; Ancilotto, Francesco

2012-01-01

Highlights: ► We have constructed a density functional (DF) for parahydrogen between 14 and 32 K. ► The experimental equation of state and the surface tension are well reproduced. ► We have investigated nucleation and cavitations processes in the metastable phase. ► We have obtained the electron bubble explosion within the capillary model. - Abstract: We have used a density functional approach to investigate thermal homogeneous nucleation and cavitation in parahydrogen. The effect of electrons as seeds of heterogeneous cavitation in liquid parahydrogen is also discussed within the capillary model.

Dynamics of skyrmions and edge states in the resistive regime of mesoscopic p-wave superconductors

Energy Technology Data Exchange (ETDEWEB)

Fernández Becerra, V., E-mail: VictorLeonardo.FernandezBecerra@uantwerpen.be; Milošević, M.V., E-mail: milorad.milosevic@uantwerpen.be

2017-02-15

Highlights: • Voltage–current characterization of a mesoscopic p-wave superconducting sample. • Skyrmions and edge states are stabilized with an out-of-plane applied magnetic field. • In the resistive regime, moving skyrmions and the edge state behave distinctly different from the conventional kinematic vortices. - Abstract: In a mesoscopic sample of a chiral p-wave superconductor, novel states comprising skyrmions and edge states have been stabilized in out-of-plane applied magnetic field. Using the time-dependent Ginzburg–Landau equations we shed light on the dynamic response of such states to an external applied current. Three different regimes are obtained, namely, the superconducting (stationary), resistive (non-stationary) and normal regime, similarly to conventional s-wave superconductors. However, in the resistive regime and depending on the external current, we found that moving skyrmions and the edge state behave distinctly different from the conventional kinematic vortex, thereby providing new fingerprints for identification of p-wave superconductivity.

Enhancement of the droplet nucleation in a dense supersaturated Lennard-Jones vapor

Energy Technology Data Exchange (ETDEWEB)

Zhukhovitskii, D. I., E-mail: dmr@ihed.ras.ru [Joint Institute of High Temperatures, Russian Academy of Sciences, Izhorskaya 13, Bd. 2, 125412 Moscow (Russian Federation)

2016-05-14

The vapor–liquid nucleation in a dense Lennard-Jones system is studied analytically and numerically. A solution of the nucleation kinetic equations, which includes the elementary processes of condensation/evaporation involving the lightest clusters, is obtained, and the nucleation rate is calculated. Based on the equation of state for the cluster vapor, the pre-exponential factor is obtained. The latter diverges as a spinodal is reached, which results in the nucleation enhancement. The work of critical cluster formation is calculated using the previously developed two-parameter model (TPM) of small clusters. A simple expression for the nucleation rate is deduced and it is shown that the work of cluster formation is reduced for a dense vapor. This results in the nucleation enhancement as well. To verify the TPM, a simulation is performed that mimics a steady-state nucleation experiments in the thermal diffusion cloud chamber. The nucleating vapor with and without a carrier gas is simulated using two different thermostats for the monomers and clusters. The TPM proves to match the simulation results of this work and of other studies.

Edge states in gated bilayer-monolayer graphene ribbons and bilayer domain walls

Science.gov (United States)

Mirzakhani, M.; Zarenia, M.; Peeters, F. M.

2018-05-01

Using the effective continuum model, the electron energy spectrum of gated bilayer graphene with a step-like region of decoupled graphene layers at the edge of the sample is studied. Different types of coupled-decoupled interfaces are considered, i.e., zigzag (ZZ) and armchair junctions, which result in significant different propagating states. Two non-valley-polarized conducting edge states are observed for ZZ type, which are mainly located around the ZZ-ended graphene layers. Additionally, we investigated both BA-BA and BA-AB domain walls in the gated bilayer graphene within the continuum approximation. Unlike the BA-BA domain wall, which exhibits gapped insulating behaviour, the domain walls surrounded by different stackings of bilayer regions feature valley-polarized edge states. Our findings are consistent with other theoretical calculations, such as from the tight-binding model and first-principles calculations, and agree with experimental observations.

Spatiotemporal complexity of 2-D rupture nucleation process observed by direct monitoring during large-scale biaxial rock friction experiments

Science.gov (United States)

Fukuyama, Eiichi; Tsuchida, Kotoyo; Kawakata, Hironori; Yamashita, Futoshi; Mizoguchi, Kazuo; Xu, Shiqing

2018-05-01

We were able to successfully capture rupture nucleation processes on a 2-D fault surface during large-scale biaxial friction experiments using metagabbro rock specimens. Several rupture nucleation patterns have been detected by a strain gauge array embedded inside the rock specimens as well as by that installed along the edge walls of the fault. In most cases, the unstable rupture started just after the rupture front touched both ends of the rock specimen (i.e., when rupture front extended to the entire width of the fault). In some cases, rupture initiated at multiple locations and the rupture fronts coalesced to generate unstable ruptures, which could only be detected from the observation inside the rock specimen. Therefore, we need to carefully examine the 2-D nucleation process of the rupture especially when analyzing the data measured only outside the rock specimen. At least the measurements should be done at both sides of the fault to identify the asymmetric rupture propagation on the fault surface, although this is not perfect yet. In the present experiment, we observed three typical types of the 2-D rupture propagation patterns, two of which were initiated at a single location either close to the fault edge or inside the fault. This initiation could be accelerated by the free surface effect at the fault edge. The third one was initiated at multiple locations and had a rupture coalescence at the middle of the fault. These geometrically complicated rupture initiation patterns are important for understanding the earthquake nucleation process in nature.

Nucleation reactions during deformation and crystallization of metallic glass

International Nuclear Information System (INIS)

Perepezko, J.H.; Imhoff, S.D.; Chen, M.W.; Gonzalez, S.; Inoue, A.

2012-01-01

Highlights: ► New approach to the examination and analysis of shear band nucleation. ► Discovery of multiple shear band nucleation sites. ► Identification of a method of using transient kinetic behavior to provide a more realistic evaluation of the diffusivity that is relevant to nucleation. - Abstract: Nucleation reactions play a central role in the synthesis of both bulk metallic glasses and nanostructured materials. For nanostructured materials it is necessary to promote a high nucleation density without significant growth or coarsening. Beyond crystallization reactions nucleation of shear bands is critical for promoting a homogeneous flow and useful ductility for structural applications of bulk metallic glass. The study and analysis of nucleation reactions for these different situations requires a consideration of the stochastic nature of nucleation, the influence of heterogeneous sites, and the controlling transport properties. For shear band nucleation, the stochastic nature can be effectively probed by instrumented nanoindentation tests. The analysis of a statistically significant number of measurements of the first pop-in shear band nucleation events reveals at least two main nucleation sites. In nanostructured composites, the initial nucleation stage is influenced by transient effects as reflected in the delay time prior to steady state nucleation and by heterogeneous nucleation sites that are related to medium range order regions in Al-base amorphous alloys. Moreover, the early growth characteristics are linked to the maximum achievable particle density. The new developments and insight on the fundamental understanding of nanostructure reaction mechanisms offer valuable guidance for control of nanoscale microstructures and for promoting ductile deformation behavior.

A note on the nucleation with multiple steps: Parallel and series nucleation

OpenAIRE

Iwamatsu, Masao

2012-01-01

Parallel and series nucleation are the basic elements of the complex nucleation process when two saddle points exist on the free-energy landscape. It is pointed out that the nucleation rates follow formulas similar to those of parallel and series connection of resistors or conductors in an electric circuit. Necessary formulas to calculate individual nucleation rates at the saddle points and the total nucleation rate are summarized and the extension to the more complex nucleation process is su...

Magnon edge states in the hardcore- Bose-Hubbard model.

Science.gov (United States)

Owerre, S A

2016-11-02

Quantum Monte Carlo (QMC) simulation has uncovered nonzero Berry curvature and bosonic edge states in the hardcore-Bose-Hubbard model on the gapped honeycomb lattice. The competition between the chemical potential and staggered onsite potential leads to an interesting quantum phase diagram comprising the superfluid phase, Mott insulator, and charge density wave insulator. In this paper, we present a semiclassical perspective of this system by mapping to a spin-1/2 quantum XY model. We give an explicit analytical origin of the quantum phase diagram, the Berry curvatures, and the edge states using semiclassical approximations. We find very good agreement between the semiclassical analyses and the QMC results. Our results show that the topological properties of the hardcore-Bose-Hubbard model are the same as those of magnon in the corresponding quantum spin system. Our results are applicable to systems of ultracold bosonic atoms trapped in honeycomb optical lattices.

Influence of mixing and solid concentration on sodium bicarbonate secondary nucleation rate in stirred tank

Energy Technology Data Exchange (ETDEWEB)

Wylock, C.; Debaste, F.; Haut, B. [Transfers, Interfaces and Processes - Chemical Engineering Unit, ULB, Brussels (Belgium); Gutierrez, V.; Delplancke-Ogletree, M.P. [Chemicals and Materials Department, ULB, Brussels (Belgium); Cartage, T. [Solvay SA, Brussels (Belgium)

2010-09-15

This work aims to investigate the influence of the solid concentration in suspension on the contact secondary nucleation rate of sodium bicarbonate crystallization in a stirred tank crystallizer and to show the necessity of a local description of the mixing for a nucleation rate influence study. Experiments and computational fluid dynamics (CFD) simulations are realized. Crystallization kinetic parameters are extracted from experimental data using a mass distribution fitting approach. CFD and the experimental results allow identifying that a mixing property correlated with the measurements of the secondary nucleation rate in the stirred tank crystallizer appears to be the turbulent dissipation rate on the edge of the impeller. Its influence and the influence of the solid concentration in the suspension on the secondary nucleation rate are estimated by the evaluation of their exponents in a kinetic law. The obtained exponent values are then discussed qualitatively. (copyright 2010 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Local Convertibility and the Quantum Simulation of Edge States in Many-Body Systems

Directory of Open Access Journals (Sweden)

Fabio Franchini

2014-11-01

Full Text Available In some many-body systems, certain ground-state entanglement (Rényi entropies increase even as the correlation length decreases. This entanglement nonmonotonicity is a potential indicator of nonclassicality. In this work, we demonstrate that such a phenomenon, known as lack of local convertibility, is due to the edge-state (deconstruction occurring in the system. To this end, we employ the example of the Ising chain, displaying an order-disorder quantum phase transition. Employing both analytical and numerical methods, we compute entanglement entropies for various system bipartitions (A|B and consider ground states with and without Majorana edge states. We find that the thermal ground states, enjoying the Hamiltonian symmetries, show lack of local convertibility if either A or B is smaller than, or of the order of, the correlation length. In contrast, the ordered (symmetry-breaking ground state is always locally convertible. The edge-state behavior explains all these results and could disclose a paradigm to understand local convertibility in other quantum phases of matter. The connection we establish between convertibility and nonlocal, quantum correlations provides a clear criterion of which features a universal quantum simulator should possess to outperform a classical machine.

Chemical composition, mixing state, size and morphology of Ice nucleating particles at the Jungfraujoch research station, Switzerland

Science.gov (United States)

Ebert, Martin; Worringen, Annette; Kandler, Konrad; Weinbruch, Stephan; Schenk, Ludwig; Mertes, Stephan; Schmidt, Susan; Schneider, Johannes; Frank, Fabian; Nilius, Björn; Danielczok, Anja; Bingemer, Heinz

2014-05-01

An intense field campaign from the Ice Nuclei Research Unit (INUIT) was performed in January and February of 2013 at the High-Alpine Research Station Jungfraujoch (3580 m a.s.l., Switzerland). Main goal was the assessment of microphysical and chemical properties of free-tropospheric ice-nucelating particles. The ice-nucleating particles were discriminated from the total aerosol with the 'Fast Ice Nucleation CHamber' (FINCH; University Frankfurt) and the 'Ice-Selective Inlet' (ISI, Paul Scherer Institute) followed by a pumped counter-stream virtual impactor. The separated ice-nucleating particles were then collected with a nozzle-type impactor. With the 'FRankfurt Ice nuclei Deposition freezinG Experiment' (FRIDGE), aerosol particles are sampled on a silicon wafer, which is than exposed to ice-activating conditions in a static diffusion chamber. The locations of the growing ice crystals are recorded for later analysis. Finally, with the ICE Counter-stream Virtual Impactor (ICE-CVI) atmospheric ice crystals are separated from the total aerosol and their water content is evaporated to retain the ice residual particles, which are then collected also by impactor sampling. All samples were analyzed in a high-resolution scanning electron microscope. By this method, for each particle its size, morphology, mixing-state and chemical composition is obtained. In total approximately 1700 ice nucleating particles were analyzed. Based on their chemical composition, the particles were classified into seven groups: silicates, metal oxides, Ca-rich particles, (aged) sea-salt, soot, sulphates and carbonaceous matter. Sea-salt is considered as artifact and is not regarded as ice nuclei here. The most frequent ice nucleating particles/ice residuals at the Jungfraujoch station are silicates > carbonaceous particles > metal oxides. Calcium-rich particles and soot play a minor role. Similar results are obtained by quasi-parallel measurements with an online single particle laser ablation

A note on the nucleation with multiple steps: parallel and series nucleation.

Science.gov (United States)

Iwamatsu, Masao

2012-01-28

Parallel and series nucleation are the basic elements of the complex nucleation process when two saddle points exist on the free-energy landscape. It is pointed out that the nucleation rates follow formulas similar to those of parallel and series connection of resistors or conductors in an electric circuit. Necessary formulas to calculate individual nucleation rates at the saddle points and the total nucleation rate are summarized, and the extension to the more complex nucleation process is suggested. © 2012 American Institute of Physics

Vapour–to–liquid nucleation: Nucleation theorems for nonisothermal–nonideal case

Energy Technology Data Exchange (ETDEWEB)

Malila, J.; McGraw, R.; Napari, I.; Laaksonen, A.

2010-08-29

Homogeneous vapour-to-liquid nucleation, a basic process of aerosol formation, is often considered as a type example of nucleation phenomena, while most treatment of the subject introduce several simplifying assumptions (ideal gas phase, incompressible nucleus, isothermal kinetics, size-independent surface free energy...). During last decades, nucleation theorems have provided new insights into properties of critical nuclei facilitating direct comparison between laboratory experiments and molecular simulations. These theorems are, despite of their generality, often applied in forms where the aforementioned assumptions are made. Here we present forms of nucleation theorems that explicitly take into account these effects and allow direct estimation of their importance. Only assumptions are Arrhenius-type kinetics of nucleation process and exclusion carrier gas molecules from the critical nucleus.

Overview: Understanding nucleation phenomena from simulations of lattice gas models

International Nuclear Information System (INIS)

Binder, Kurt; Virnau, Peter

2016-01-01

Monte Carlo simulations of homogeneous and heterogeneous nucleation in Ising/lattice gas models are reviewed with an emphasis on the general insight gained on the mechanisms by which metastable states decay. Attention is paid to the proper distinction of particles that belong to a cluster (droplet), that may trigger a nucleation event, from particles in its environment, a problem crucial near the critical point. Well below the critical point, the lattice structure causes an anisotropy of the interface tension, and hence nonspherical droplet shapes result, making the treatment nontrivial even within the conventional classical theory of homogeneous nucleation. For temperatures below the roughening transition temperature facetted crystals rather than spherical droplets result. The possibility to find nucleation barriers from a thermodynamic analysis avoiding a cluster identification on the particle level is discussed, as well as the question of curvature corrections to the interfacial tension. For the interpretation of heterogeneous nucleation at planar walls, knowledge of contact angles and line tensions is desirable, and methods to extract these quantities from simulations will be mentioned. Finally, also the problem of nucleation near the stability limit of metastable states and the significance of the spinodal curve will be discussed, in the light of simulations of Ising models with medium range interactions.

Nucleation in the atmosphere

International Nuclear Information System (INIS)

Hegg, D A; Baker, M B

2009-01-01

Small particles play major roles in modulating radiative and hydrological fluxes in the atmosphere and thus they impact both climate (IPCC 2007) and weather. Most atmospheric particles outside clouds are created in situ through nucleation from gas phase precursors and most ice particles within clouds are formed by nucleation, usually from the liquid. Thus, the nucleation process is of great significance in the Earth's atmosphere. The theoretical examination of nucleation in the atmosphere has been based mostly on classical nucleation theory. While diagnostically very useful, the prognostic skill demonstrated by this approach has been marginal. Microscopic approaches such as molecular dynamics and density functional theory have also proven useful in elucidating various aspects of the process but are not yet sufficiently refined to offer a significant prognostic advantage to the classical approach, due primarily to the heteromolecular nature of atmospheric nucleation. An important aspect of the nucleation process in the atmosphere is that the degree of metastability of the parent phase for the nucleation is modulated by a number of atmospheric processes such as condensation onto pre-existing particles, updraft velocities that are the main driving force for supersaturation of water (a major factor in all atmospheric nucleation), and photochemical production rates of nucleation precursors. Hence, atmospheric nucleation is both temporally and spatially inhomogeneous

Nucleation of diamond by pure carbon ion bombardment--a transmission electron microscopy study

International Nuclear Information System (INIS)

Yao, Y.; Liao, M.Y.; Wang, Z.G.; Lifshitz, Y.; Lee, S.

2005-01-01

A cross-sectional high-resolution transmission electron microscopy (HRTEM) study of a film deposited by a 1 keV mass-selected carbon ion beam onto silicon held at 800 deg. C is presented. Initially, a graphitic film with its basal planes perpendicular to the substrate is evolving. The precipitation of nanodiamond crystallites in upper layers is confirmed by HRTEM, selected area electron diffraction, and electron energy loss spectroscopy. The nucleation of diamond on graphitic edges as predicted by Lambrecht et al. [W. R. L. Lambrecht, C. H. Lee, B. Segall, J. C. Angus, Z. Li, and M. Sunkara, Nature, 364 607 (1993)] is experimentally confirmed. The results are discussed in terms of our recent subplantation-based diamond nucleation model

Nucleation of voids in materials supersaturated with mobile interstitials, vacancies and divacancies

International Nuclear Information System (INIS)

Wolfer, W.G.; Si-Ahmed, A.

1982-01-01

In previous void nucleation theories, the void size has been allowed to change only by one atomic volume through vacancy or interstitial absorption or through vacancy emission. To include the absorption of divacancies, the classical nucleation theory is here extended to include double-step transitions between clusters. The new nucleation theory is applied to study the effect of divacancies on void formation. It is found that the steady-state void nucleation rate is enhanced by several orders of magnitude as compared to results with previous void nucleation theories. However, to obtain void nucleation rates comparable to measured ones, the effect of impurities, segregation and insoluble gases must still be invoked. (author)

The nucleation of vorticity by ions in superfluid 4He

International Nuclear Information System (INIS)

Muirhead, C.M.; Vinen, W.F.; Donnelly, R.J.

1985-01-01

The theory developed in Part I is extended to include a discussion of nucleation by negative ions in the presence of dissolved 3 He at a concentration such that at a low temperature the negative ion bubble is likely to have adsorbed on its surface either one or two 3 He atoms. It is argued that the adsorbed 3 He atom can change the nucleation rate for two reasons: the atom can modify the perturbation applied to the helium at the surface of the ions; and it can act as a source of energy. The second of these effects is explored in some detail. It is shown that the 3 He atom is probably less strongly bound to the ion than it would be to the core of a vortex line; furthermore the atom adsorbed onto the surface of the ion can exist in a number of excited states (Shikin states), which are thermally populated even at quite low temperatures. Therefore, when nucleation of a vortex takes place, the 3 He atom might move from the ion surface to the core of the vortex or simply from one Shikin state to another of lower energy; in either case there is a release of energy. The existence of this energy release means, first, that nucleation becomes energetically possible at a reduced ionic velocity and secondly, that the energy barrier opposing nucleation is reduced in size. Therefore the critical velocity for vortex nucleation is reduced, and, for a given supercritical velocity, the rate of nucleation is increased. Addition of a second 3 He atom would have a similar effect. Further experiments are required to check the detailed predictions of the theory. (author)

Ion charge-state production and photoionization near the K edge in argon and potassium

International Nuclear Information System (INIS)

Berry, H.G.; Azuma, Y.; Cowan, P.L.; Gemmell, D.S.; LeBrun, T.; Amusia, M.Y.

1994-01-01

We have measured the time-of-flight charge distributions of ions of argon and potassium following x-ray absorption at energies near their respective K edges. We confirm previously observed enhancements of the higher charge states at energies up to 100 eV below the K edge in argon. The measurements confirm recent calculations suggesting excitation of a virtual 1s state in this energy range

Improved crystalline quality of AlN epitaxial layer on sapphire by introducing TMGa pulse flow into the nucleation stage

Science.gov (United States)

Wu, Hualong; Wang, Hailong; Chen, Yingda; Zhang, Lingxia; Chen, Zimin; Wu, Zhisheng; Wang, Gang; Jiang, Hao

2018-05-01

The crystalline quality of AlN epitaxial layers on sapphire substrates was improved by introducing trimethylgallium (TMGa) pulse flow into the growth of AlN nucleation layers. It was found that the density of both screw- and edge-type threading dislocations could be significantly reduced by introducing the TMGa pulse flow. With increasing TMGa pulse flow times, the lateral correlation length (i.e. the grain size) increases and the strain in the AlN epilayers changes from tensile state to compressive state. Unstrained AlN with the least dislocations and a smooth surface was obtained by introducing 2-times TMGa pulse flow. The crystalline improvement is attributed to enhanced lateral growth and improved crystalline orientation by the TMGa pulse flow.

Dynamics of homogeneous nucleation

DEFF Research Database (Denmark)

Toxværd, Søren

2015-01-01

The classical nucleation theory for homogeneous nucleation is formulated as a theory for a density fluctuation in a supersaturated gas at a given temperature. But molecular dynamics simulations reveal that it is small cold clusters which initiates the nucleation. The temperature in the nucleating...

On void nucleation

International Nuclear Information System (INIS)

Subbotin, A.V.

1978-01-01

Nucleation of viable voids in irradiated materials is considered. The mechanism of evaporation and absorption of interstitials and vacancies disregarding the possibility of void merging is laid down into the basis of the discussion. The effect of irradiated material structure on void nucleation is separated from the effect of the properties of supersaturated solutions of vacancies and interstitials. An analytical expression for the nucleation rate is obtained and analyzed in different cases. The interstitials are concluded to effect severely the nucleation rate of viable voids

High-Harmonic Generation in Solids with and without Topological Edge States

Science.gov (United States)

Bauer, Dieter; Hansen, Kenneth K.

2018-04-01

High-harmonic generation in the two topological phases of a finite, one-dimensional, periodic structure is investigated using a self-consistent time-dependent density functional theory approach. For harmonic photon energies smaller than the band gap, the harmonic yield is found to differ by up to 14 orders of magnitude for the two topological phases. This giant topological effect is explained by the degree of destructive interference in the harmonic emission of all valence-band (and edge-state) electrons, which strongly depends on whether or not topological edge states are present. The combination of strong-field laser physics with topological condensed matter opens up new possibilities to electronically control strong-field-based light or particle sources or—conversely—to steer by all optical means topological electronics.

Edge states and integer quantum Hall effect in topological insulator thin films.

Science.gov (United States)

Zhang, Song-Bo; Lu, Hai-Zhou; Shen, Shun-Qing

2015-08-25

The integer quantum Hall effect is a topological state of quantum matter in two dimensions, and has recently been observed in three-dimensional topological insulator thin films. Here we study the Landau levels and edge states of surface Dirac fermions in topological insulators under strong magnetic field. We examine the formation of the quantum plateaux of the Hall conductance and find two different patterns, in one pattern the filling number covers all integers while only odd integers in the other. We focus on the quantum plateau closest to zero energy and demonstrate the breakdown of the quantum spin Hall effect resulting from structure inversion asymmetry. The phase diagrams of the quantum Hall states are presented as functions of magnetic field, gate voltage and chemical potential. This work establishes an intuitive picture of the edge states to understand the integer quantum Hall effect for Dirac electrons in topological insulator thin films.

Edge passivation induced single-edge ferromagnetism of zigzag MoS_2 nanoribbons

International Nuclear Information System (INIS)

Wang, Rui; Sun, Hui; Ma, Ben; Hu, Jingguo; Pan, Jing

2017-01-01

We performed density functional theory study on electronic structure, magnetic properties and stability of zigzag MoS_2 nanoribbons (ZMoS_2NRs) with and without oxygen (O) passivation. The bare ZMoS_2NRs are magnetic metal with ferromagnetic edge states, edge passivation decreases their magnetism because of the decrease of edge unsaturated electrons. Obviously, the electronic structure and magnetic properties of ZMoS_2NRs greatly depend on edge states. When both edges are passivated by O atoms, ZMoS_2NRs are nonmagnetic metals. When either edge is passivated by O atoms, the systems exhibit single-edge ferromagnetism and magnetism concentrates on the non-passivated edge. Edge passivation can not only tune the magnetism of ZMoS_2NRs, but also enhance their stability by eliminating dangling bonds. These interesting findings on ZMoS_2NRs may open the possibility of their application in nanodevices and spintronics. - Highlights: • Edge passivation for tuning magnetism of zigzag MoS_2 nanoribbons (ZMoS_2NRs) is proposed. • Edge passivation can tune ZMoS_2NRs from nonmagnetic metal to ferromagnetic metal. • When either edge is passivated, the systems exhibit single-edge ferromagnetic states. • These findings may inspire great interest in the community of ZMoS_2NRs and motivate numerous experimental researches.

Homogeneous crystal nucleation in polymers.

Science.gov (United States)

Schick, C; Androsch, R; Schmelzer, J W P

2017-11-15

The pathway of crystal nucleation significantly influences the structure and properties of semi-crystalline polymers. Crystal nucleation is normally heterogeneous at low supercooling, and homogeneous at high supercooling, of the polymer melt. Homogeneous nucleation in bulk polymers has been, so far, hardly accessible experimentally, and was even doubted to occur at all. This topical review summarizes experimental findings on homogeneous crystal nucleation in polymers. Recently developed fast scanning calorimetry, with cooling and heating rates up to 10 6 K s -1 , allows for detailed investigations of nucleation near and even below the glass transition temperature, including analysis of nuclei stability. As for other materials, the maximum homogeneous nucleation rate for polymers is located close to the glass transition temperature. In the experiments discussed here, it is shown that polymer nucleation is homogeneous at such temperatures. Homogeneous nucleation in polymers is discussed in the framework of the classical nucleation theory. The majority of our observations are consistent with the theory. The discrepancies may guide further research, particularly experiments to progress theoretical development. Progress in the understanding of homogeneous nucleation is much needed, since most of the modelling approaches dealing with polymer crystallization exclusively consider homogeneous nucleation. This is also the basis for advancing theoretical approaches to the much more complex phenomena governing heterogeneous nucleation.

Homogeneous nucleation of water in argon. Nucleation rate computation from molecular simulations of TIP4P and TIP4P/2005 water model.

Science.gov (United States)

Dumitrescu, Lucia R; Smeulders, David M J; Dam, Jacques A M; Gaastra-Nedea, Silvia V

2017-02-28

Molecular dynamics (MD) simulations were conducted to study nucleation of water at 350 K in argon using TIP4P and TIP4P/2005 water models. We found that the stability of any cluster, even if large, strongly depends on the energetic interactions with its vicinity, while the stable clusters change their composition almost entirely during nucleation. Using the threshold method, direct nucleation rates are obtained. Our nucleation rates are found to be 1.08×10 27 cm -3 s -1 for TIP4P and 2.30×10 27 cm -3 s -1 for TIP4P/2005. The latter model prescribes a faster dynamics than the former, with a nucleation rate two times larger due to its higher electrostatic charges. The non-equilibrium water densities derived from simulations and state-of-art equilibrium parameters from Vega and de Miguel [J. Chem. Phys. 126, 154707 (2007)] are used for the classical nucleation theory (CNT) prediction. The CNT overestimates our results for both water models, where TIP4P/2005 shows largest discrepancy. Our results complement earlier data at high nucleation rates and supersaturations in the Hale plot [Phys. Rev. A 33, 4156 (1986)], and are consistent with MD data on the SPC/E and the TIP4P/2005 model.

Penetration depth and nonlocal manipulation of quantum spin hall edge states in chiral honeycomb nanoribbons.

Science.gov (United States)

Xu, Yong; Uddin, Salah; Wang, Jun; Wu, Jiansheng; Liu, Jun-Feng

2017-08-08

We have studied numerically the penetration depth of quantum spin hall edge states in chiral honeycomb nanoribbons based on the Green's function method. The changing of edge orientation from armchair to zigzag direction decreases the penetration depth drastically. The penetration depth is used to estimate the gap opened for the finite-size effect. Beside this, we also proposed a nonlocal transistor based on the zigzag-like chiral ribbons in which the current is carried at one edge and the manipulation is by the edge magnetization at the other edge. The difficulty that the edge magnetization is unstable in the presence of a ballistic current can be removed by this nonlocal manipulation.

Nucleation in Synoptically Forced Cirrostratus

Science.gov (United States)

Lin, R.-F.; Starr, D. OC.; Reichardt, J.; DeMott, P. J.

2004-01-01

Formation and evolution of cirrostratus in response to weak, uniform and constant synoptic forcing is simulated using a one-dimensional numerical model with explicit microphysics, in which the particle size distribution in each grid box is fully resolved. A series of tests of the model response to nucleation modes (homogeneous-freezing-only/heterogeneous nucleation) and heterogeneous nucleation parameters are performed. In the case studied here, nucleation is first activated in the prescribed moist layer. A continuous cloud-top nucleation zone with a depth depending on the vertical humidity gradient and one of the nucleation parameters is developed afterward. For the heterogeneous nucleation cases, intermittent nucleation zones in the mid-upper portion of the cloud form where the relative humidity is on the rise, because existent ice crystals do not uptake excess water vapor efficiently, and ice nuclei (IN) are available. Vertical resolution as fine as 1 m is required for realistic simulation of the homogeneous-freezing-only scenario, while the model resolution requirement is more relaxed in the cases where heterogeneous nucleation dominates. Bulk microphysical and optical properties are evaluated and compared. Ice particle number flux divergence, which is due to the vertical gradient of the gravity-induced particle sedimentation, is constantly and rapidly changing the local ice number concentration, even in the nucleation zone. When the depth of the nucleation zone is shallow, particle number concentration decreases rapidly as ice particles grow and sediment away from the nucleation zone. When the depth of the nucleation zone is large, a region of high ice number concentration can be sustained. The depth of nucleation zone is an important parameter to be considered in parametric treatments of ice cloud generation.

Nucleation of voids and other irradiation-produced defect aggregates

International Nuclear Information System (INIS)

Wiedersich, H.; Katz, J.L.

1976-01-01

The nucleation of defect clusters in crystalline solids from radiation-produced defects is different from the usual nucleation processes in one important aspect: the condensing defects, interstitial atoms and vacancies, can mutually annihilate and are thus similar to matter and antimatter. The nucleation process is described as the simultaneous reaction of vacancies and interstitials (and gas atoms if present) with embryos of all sizes. The reaction rates for acquisition of point defects (and gas atoms) are calculated from their respective jump frequencies and concentrations in the supersaturated system. The reaction rates for emission of point defects are derived from the free energies of the defect clusters in the thermodynamic equilibrium system, i.e., the system without excess point defects. This procedure differs from that used in conventional nucleation theory and permits the inclusion of the ''antimatter'' defect into the set of reaction-rate equations in a straightforward manner. The method is applied to steady-state nucleation, during irradiation, of both dislocation loops and voids in the absence and in the presence of immobile and mobile gas. The predictions of the nucleation theory are shown to be in qualitative agreement with experimental observations, e.g., void densities increase with increasing displacement rates; gases such as helium enhance void nucleation; at low displacement rates and at high temperatures the presence of gas is essential to void formation. For quantitative predictions, the theory must be extended to include the termination of nucleation

A mechanism of leading-edge protrusion in the absence of Arp2/3 complex.

Science.gov (United States)

Suraneni, Praveen; Fogelson, Ben; Rubinstein, Boris; Noguera, Philippe; Volkmann, Niels; Hanein, Dorit; Mogilner, Alex; Li, Rong

2015-03-01

Cells employ protrusive leading edges to navigate and promote their migration in diverse physiological environments. Classical models of leading-edge protrusion rely on a treadmilling dendritic actin network that undergoes continuous assembly nucleated by the Arp2/3 complex, forming ruffling lamellipodia. Recent work demonstrated, however, that, in the absence of the Arp2/3 complex, fibroblast cells adopt a leading edge with filopodia-like protrusions (FLPs) and maintain an ability to move, albeit with altered responses to different environmental signals. We show that formin-family actin nucleators are required for the extension of FLPs but are insufficient to produce a continuous leading edge in fibroblasts lacking Arp2/3 complex. Myosin II is concentrated in arc-like regions of the leading edge in between FLPs, and its activity is required for coordinated advancement of these regions with formin-generated FLPs. We propose that actomyosin contraction acting against membrane tension advances the web of arcs between FLPs. Predictions of this model are verified experimentally. The dependence of myosin II in leading-edge advancement helps explain the previously reported defect in directional movement in the Arpc3-null fibroblasts. We provide further evidence that this defect is cell autonomous during chemotaxis. © 2015 Suraneni et al. This article is distributed by The American Society for Cell Biology under license from the author(s). Two months after publication it is available to the public under an Attribution–Noncommercial–Share Alike 3.0 Unported Creative Commons License (http://creativecommons.org/licenses/by-nc-sa/3.0).

Topologically protected edge states for out-of-plane and in-plane bulk elastic waves

Science.gov (United States)

Huo, Shao-Yong; Chen, Jiu-Jiu; Huang, Hong-Bo

2018-04-01

Topological phononic insulators (TPnIs) show promise for application in the manipulation of acoustic waves for the design of low-loss transmission and perfectly integrated communication devices. Since solid phononic crystals exist as a transverse polarization mode and a mixed longitudinal-transverse polarization mode, the realization of topological edge states for both out-of-plane and in-plane bulk elastic waves is desirable to enhance the controllability of the edge waves in solid systems. In this paper, a two-dimensional (2D) solid/solid hexagonal-latticed phononic system that simultaneously supports the topologically protected edge states for out-of-plane and in-plane bulk elastic waves is investigated. Firstly, two pairs of two-fold Dirac cones, respectively corresponding to the out-of-plane and in-plane waves, are obtained at the same frequency by tuning the crystal parameters. Then, a strategy of zone folding is invoked to form double Dirac cones. By shrinking and expanding the steel scatterer, the lattice symmetry is broken, and band inversions induced, giving rise to an intriguing topological phase transition. Finally, the topologically protected edge states for both out-of-plane and in-plane bulk elastic waves, which can be simultaneously located at the frequency range from 1.223 to 1.251 MHz, are numerically observed. Robust pseudospin-dependent elastic edge wave propagation along arbitrary paths is further demonstrated. Our results will significantly broaden its practical application in the engineering field.

Determination of the void nucleation rate from void size distributions

International Nuclear Information System (INIS)

Brailsford, A.D.

1977-01-01

A method of estimating the void nucleation rate from one void size distribution and from observation of the maximum void radius at prior times is proposed. Implicit in the method are the assumptions that both variations in the critical radius with dose and vacancy thermal emission processes during post-nucleation quasi-steady-state growth may be neglected. (Auth.)

The effect of dephasing on edge state transport through p-n junctions in HgTe/CdTe quantum wells.

Science.gov (United States)

Zhang, Ying-Tao; Song, Juntao; Sun, Qing-Feng

2014-02-26

Using the Landauer-Büttiker formula, we study the effect of dephasing on the transport properties of the HgTe/CdTe p-n junction. It is found that in the HgTe/CdTe p-n junction the topologically protected gapless helical edge states manifest a quantized 2e²/h plateau robust against dephasing, in sharp contrast to the case for the normal HgTe/CdTe quantum well. This robustness of the transport properties of the edge states against dephasing should be attributed to the special construction of the HgTe/CdTe p-n junction, which limits the gapless helical edge states to a very narrow region and thus weakens the influence of the dephasing on the gapless edge states to a large extent. Our results demonstrate that the p-n junction could be a substitute device for use in experimentally observing the robust edge states and quantized plateau. Finally, we present a feasible scheme based on current experimental methods.

Overview: Nucleation of clathrate hydrates.

Science.gov (United States)

Warrier, Pramod; Khan, M Naveed; Srivastava, Vishal; Maupin, C Mark; Koh, Carolyn A

2016-12-07

Molecular level knowledge of nucleation and growth of clathrate hydrates is of importance for advancing fundamental understanding on the nature of water and hydrophobic hydrate formers, and their interactions that result in the formation of ice-like solids at temperatures higher than the ice-point. The stochastic nature and the inability to probe the small length and time scales associated with the nucleation process make it very difficult to experimentally determine the molecular level changes that lead to the nucleation event. Conversely, for this reason, there have been increasing efforts to obtain this information using molecular simulations. Accurate knowledge of how and when hydrate structures nucleate will be tremendously beneficial for the development of sustainable hydrate management strategies in oil and gas flowlines, as well as for their application in energy storage and recovery, gas separation, carbon sequestration, seawater desalination, and refrigeration. This article reviews various aspects of hydrate nucleation. First, properties of supercooled water and ice nucleation are reviewed briefly due to their apparent similarity to hydrates. Hydrate nucleation is then reviewed starting from macroscopic observations as obtained from experiments in laboratories and operations in industries, followed by various hydrate nucleation hypotheses and hydrate nucleation driving force calculations based on the classical nucleation theory. Finally, molecular simulations on hydrate nucleation are discussed in detail followed by potential future research directions.

Overview: Nucleation of clathrate hydrates

Science.gov (United States)

Warrier, Pramod; Khan, M. Naveed; Srivastava, Vishal; Maupin, C. Mark; Koh, Carolyn A.

2016-12-01

Molecular level knowledge of nucleation and growth of clathrate hydrates is of importance for advancing fundamental understanding on the nature of water and hydrophobic hydrate formers, and their interactions that result in the formation of ice-like solids at temperatures higher than the ice-point. The stochastic nature and the inability to probe the small length and time scales associated with the nucleation process make it very difficult to experimentally determine the molecular level changes that lead to the nucleation event. Conversely, for this reason, there have been increasing efforts to obtain this information using molecular simulations. Accurate knowledge of how and when hydrate structures nucleate will be tremendously beneficial for the development of sustainable hydrate management strategies in oil and gas flowlines, as well as for their application in energy storage and recovery, gas separation, carbon sequestration, seawater desalination, and refrigeration. This article reviews various aspects of hydrate nucleation. First, properties of supercooled water and ice nucleation are reviewed briefly due to their apparent similarity to hydrates. Hydrate nucleation is then reviewed starting from macroscopic observations as obtained from experiments in laboratories and operations in industries, followed by various hydrate nucleation hypotheses and hydrate nucleation driving force calculations based on the classical nucleation theory. Finally, molecular simulations on hydrate nucleation are discussed in detail followed by potential future research directions.

On the Ice Nucleation Spectrum

Science.gov (United States)

Barahona, D.

2012-01-01

This work presents a novel formulation of the ice nucleation spectrum, i.e. the function relating the ice crystal concentration to cloud formation conditions and aerosol properties. The new formulation is physically-based and explicitly accounts for the dependency of the ice crystal concentration on temperature, supersaturation, cooling rate, and particle size, surface area and composition. This is achieved by introducing the concepts of ice nucleation coefficient (the number of ice germs present in a particle) and nucleation probability dispersion function (the distribution of ice nucleation coefficients within the aerosol population). The new formulation is used to generate ice nucleation parameterizations for the homogeneous freezing of cloud droplets and the heterogeneous deposition ice nucleation on dust and soot ice nuclei. For homogeneous freezing, it was found that by increasing the dispersion in the droplet volume distribution the fraction of supercooled droplets in the population increases. For heterogeneous ice nucleation the new formulation consistently describes singular and stochastic behavior within a single framework. Using a fundamentally stochastic approach, both cooling rate independence and constancy of the ice nucleation fraction over time, features typically associated with singular behavior, were reproduced. Analysis of the temporal dependency of the ice nucleation spectrum suggested that experimental methods that measure the ice nucleation fraction over few seconds would tend to underestimate the ice nuclei concentration. It is shown that inferring the aerosol heterogeneous ice nucleation properties from measurements of the onset supersaturation and temperature may carry significant error as the variability in ice nucleation properties within the aerosol population is not accounted for. This work provides a simple and rigorous ice nucleation framework where theoretical predictions, laboratory measurements and field campaign data can be

Structuring effects in binary nucleation : Molecular dynamics simulatons and coarse-grained nucleation theory

NARCIS (Netherlands)

Braun, S.; Kraska, T.; Kalikmanov, V.I.

2013-01-01

Binary clusters formed by vapor-liquid nucleation are frequently nonhomogeneous objects in which components are not well mixed. The structure of a cluster plays an important role in nucleation and cluster growth. We demonstrate structuring effects by studying high-pressure nucleation and cluster

Impact of edge states on device performance of phosphorene heterojunction tunneling field effect transistors.

Science.gov (United States)

Liu, Fei; Wang, Jian; Guo, Hong

2016-10-27

Black phosphorus (BP) tunneling field effect transistors (TFETs) using heterojunctions (Hes) are investigated by atomistic quantum transport simulations. It is observed that edge states have a great impact on the transport characteristics of BP He-TFETs, which results in the potential pinning effect and deterioration of gate control. However, the on-state current can be effectively enhanced by using hydrogen to saturate the edge dangling bonds in BP He-TFETs, by which means edge states are quenched. By extending layered BP with a smaller band gap to the channel region and modulating the BP thickness, the device performance of BP He-TFETs can be further optimized and can fulfil the requirements of the international technology road-map for semiconductors (ITRS) 2013 for low power applications. In 15 nm 3L-1L and 4L-1L BP He-TFETs along the armchair direction the on-state currents are over two times larger than the current required by ITRS 2013 and can reach above 10 3 μA μm -1 with the fixed off-state current of 10 pA μm -1 . It is also found that the ambipolar effect can be effectively suppressed in BP He-TFETs.

Homogeneous nucleation limit on the bulk formation of metallic glasses

International Nuclear Information System (INIS)

Drehman, A.J.

1983-01-01

Glassy Pd 82 Si 18 spheres, of up to 1 mm diameter, were formed in a drop tube filled with He gas. The largest spheres were successfully cooled to a glass using a cooling rate of less than 800 K/sec. Even at this low cooling rate, crystallization (complete or partial) was the result of heterogeneous nucleation at a high temperature, relative to the temperature at which copious homogeneous nucleation would commence. Bulk underscoring experiments demonstrated that this alloy could be cooled to 385 K below its eutectic melting temperature (1083 K) without the occurrence of crystallization. If heterogeneous nucleation can be avoided, it is estimated that a cooling rate of at most 100 K/sec would be required to form this alloy in the glassy state. Ingots of glassy Pd 40 Ni 40 P 20 were formed from the liquid by cooling at a rate of only 1 K/sec. It was found that glassy samples of this alloy could be heated well above the glass transition temperature without the occurrence of rapid divitrification. This is a result due, in part of the low density of pre-existing nuclei, but, more importantly, due to the low homogeneous nucleation rate and the slow crystal growth kinetics. Based on the observed devitrification kinetics, the steady-state homogeneous nucleation rate is approximately 1 nuclei/cm 3 sec at 590 K (the temperature at which the homogeneous nucleation rate is estimated to be a maximum). Two iron-nickel based glass-forming alloys (Fe 40 Ni 40 P 14 B 6 and Fe 40 Ni 40 B 20 , were not successfully formed into glassy spheres, however, microstructural examination indicates that crystallization was not the result of copious homogeneous nucleation. In contrast, glass forming iron based alloys (Fe 80 B 20 and Fe/sub 79.3/B/sub 16.4/Si/sub 4.0/C/sub 0.3/) exhibit copious homogeneous nucleation when cooled at approximately the same rate

Edge states of a periodic chain with four-band energy spectrum

International Nuclear Information System (INIS)

Eliashvili, Merab; Kereselidze, Davit; Tsitsishvili, George; Tsitsishvili, Mikheil

2017-01-01

Tight-binding model on a finite chain is studied with four-fold alternated hopping parameters t_1_,_2_,_3_,_4. Imposing the open boundary conditions, the corresponding recursion is solved analytically with special attention paid to the occurrence of edge states. Corresponding results are strongly corroborated by numeric calculations. It is shown that in the system there exist four different edge phases if the number of sites is odd, and eight edges phases if the chain comprises even number of sites. Phases are labelled by σ_1 ≡ sgn(t_1t_3 − t_2t_4), σ_2 ≡ sgn(t_1t_4 − t_2t_3), and σ_3 ≡ sgn(t_1t_2 − t_3t_4). It is shown that σ_1_,_2_,_3 represent gauge invariant topological indices emerging in the corresponding infinite chains. (author)

The mechanisms of transitions from natural convection and nucleate boiling to nucleate boiling or film boiling caused by rapid depressurization in highly subcooled water

International Nuclear Information System (INIS)

Sakurai, Akira; Shiotsu, Masahiro; Hata, Koichi; Fukuda, Katsuya

1999-01-01

The mechanisms of transient boiling process including the transitions to nucleate boiling or film boiling from initial heat fluxes, q in , in natural convection and nucleate boiling regimes caused by exponentially decreasing system pressure with various decreasing periods, τ p on a horizontal cylinder in a pool of highly subcooled water were clarified. The transient boiling processes with different characteristics were divided into three groups for low and intermediate q in in natural convection regime, and for high q in in nucleate boiling regime. The transitions at maximum heat fluxes from low q in in natural convection regime to stable nucleate boiling regime occurred independently of the τ p values. The transitions from intermediate and high q in values in natural convection and nucleate boiling to stable film boiling occurred for short τ p values, although those to stable nucleate boiling occurred for tong τ p values. The CHF and corresponding surface superheat values at which the transition to film boiling occurred were considerably lower and higher than the steady-state values at the corresponding pressure during the depressurization respectively. It was suggested that the transitions to stable film boiling at transient critical heat fluxes from intermediate q in in natural convection and from high q in in nucleate boiling for short τ p occur due to explosive-like heterogeneous spontaneous nucleation (HSN). The photographs of typical vapor behavior due to the HSN during depressurization from natural convection regime for short τ p were shown. (author)

A unified kinetic approach to binary nucleation

Energy Technology Data Exchange (ETDEWEB)

Kevrekidis, P.G. [Department of Physics, Rutgers University, 136 Frelinghuysen Road]|[E.O.H.S.I., Rutgers University]|[UMDNJ, 170 Frelinghuysen Road, Piscataway, New Jersey 08854-8019 (United States); Lazaridis, M. [Norwegian Institute for Air Research (NILU), Instittutvein 18, P. O. Box 100, N-2007 Kjeller (Norway); Drossinos, Y. [European Commission, Joint Research Centre, I-21020 Ispra (Vatican City State, Holy See) (Italy); Georgopoulos, P.G. [E.O.H.S.I., Rutgers University]|[UMDNJ, 170 Frelinghuysen Road, Piscataway, New Jersey 08854 (United States)

1999-11-01

Two different methods to calculate the steady-state nucleation rate in heteromolecular systems proposed by Stauffer (1976) and Langer (1969) are analyzed. Their mathematical equivalence is explicitly demonstrated, thereby obtaining a generic expression for the rate of binary nucleation. Its numerical evaluation does not entail rotation of the coordinate system at the saddle point, but it only requires data in the natural coordinate system of number fluctuations, namely molecular impingement rates, the droplet free energy and its second order derivatives at the saddle point, and the total density of condensible vapors. {copyright} {ital 1999 American Institute of Physics.}

Synaptic Bistability Due to Nucleation and Evaporation of Receptor Clusters

KAUST Repository

Burlakov, V. M.

2012-01-10

We introduce a bistability mechanism for long-term synaptic plasticity based on switching between two metastable states that contain significantly different numbers of synaptic receptors. One state is characterized by a two-dimensional gas of mobile interacting receptors and is stabilized against clustering by a high nucleation barrier. The other state contains a receptor gas in equilibrium with a large cluster of immobile receptors, which is stabilized by the turnover rate of receptors into and out of the synapse. Transitions between the two states can be initiated by either an increase (potentiation) or a decrease (depotentiation) of the net receptor flux into the synapse. This changes the saturation level of the receptor gas and triggers nucleation or evaporation of receptor clusters. © 2012 American Physical Society.

Probing spin-polarized edge state superconductivity by Andreev reflection in in-plane magnetic fields

Energy Technology Data Exchange (ETDEWEB)

Reinthaler, Rolf W.; Tkachov, Grigory; Hankiewicz, Ewelina M. [Faculty of Physics and Astrophysics, University of Wuerzburg, Wuerzburg (Germany)

2015-07-01

Finding signatures of unconventional superconductivity in Quantum Spin Hall systems is one of the challenges of solid state physics. Here we induce superconductivity in a 3D topological insulator thin film to cause the formation of helical edge states, which are protected against backscattering even in finite magnetic fields. Above a critical in-plane magnetic field, which is much smaller than the critical field of typical superconductors, the quasi-particle gap closes, giving rise to energy-dependent spin polarization. In this regime the spin-polarized edge state superconductivity can be detected by Andreev reflection. We propose measurement setups to experimentally observe the spin-dependent excess current and dI/dV characteristics.

Evidence for Topological Edge States in a Large Energy Gap near the Step Edges on the Surface of ZrTe_{5}

Directory of Open Access Journals (Sweden)

R. Wu

2016-05-01

Full Text Available Two-dimensional topological insulators with a large bulk band gap are promising for experimental studies of quantum spin Hall effect and for spintronic device applications. Despite considerable theoretical efforts in predicting large-gap two-dimensional topological insulator candidates, none of them have been experimentally demonstrated to have a full gap, which is crucial for quantum spin Hall effect. Here, by combining scanning tunneling microscopy/spectroscopy and angle-resolved photoemission spectroscopy, we reveal that ZrTe_{5} crystal hosts a large full gap of ∼100  meV on the surface and a nearly constant density of states within the entire gap at the monolayer step edge. These features are well reproduced by our first-principles calculations, which point to the topologically nontrivial nature of the edge states.

Two-Dimensional Nucleation on the Terrace of Colloidal Crystals with Added Polymers.

Science.gov (United States)

Nozawa, Jun; Uda, Satoshi; Guo, Suxia; Hu, Sumeng; Toyotama, Akiko; Yamanaka, Junpei; Okada, Junpei; Koizumi, Haruhiko

2017-04-04

Understanding nucleation dynamics is important both fundamentally and technologically in materials science and other scientific fields. Two-dimensional (2D) nucleation is the predominant growth mechanism in colloidal crystallization, in which the particle interaction is attractive, and has recently been regarded as a promising method to fabricate varieties of complex nanostructures possessing innovative functionality. Here, polymers are added to a colloidal suspension to generate a depletion attractive force, and the detailed 2D nucleation process on the terrace of the colloidal crystals is investigated. In the system, we first measured the nucleation rate at various area fractions of particles on the terrace, ϕ area . In situ observations at single-particle resolution revealed that nucleation behavior follows the framework of classical nucleation theory (CNT), such as single-step nucleation pathway and existence of critical size. Characteristic nucleation behavior is observed in that the nucleation and growth stage are clearly differentiated. When many nuclei form in a small area of the terrace, a high density of kink sites of once formed islands makes growth more likely to occur than further nucleation because nucleation has a higher energy barrier than growth. The steady-state homogeneous 2D nucleation rate, J, and the critical size of nuclei, r*, are measured by in situ observations based on the CNT, which enable us to obtain the step free energy, γ, which is an important parameter for characterizing the nucleation process. The γ value is found to change according to the strength of attraction, which is tuned by the concentration of the polymer as a depletant.

Nucleation and growth of C60 overlayers on the Ag/Pt(111) dislocation network surface

International Nuclear Information System (INIS)

Ait-Mansour, K; Ruffieux, P; Xiao, W; Fasel, R; Groening, P; Groening, O

2007-01-01

We have investigated the room temperature growth of C 60 overlayers on the strainrelief dislocation network formed by two monolayers of Ag on Pt(111) by means of scanning tunneling microscopy. Extended domains of highly ordered dislocation networks with a typical superlattice parameter of 6.8 nm have been prepared, serving as templates for subsequent C 60 depositions. For low C 60 coverages, the molecules decorate the step-edges, where also the first islands nucleate. This indicates that at room temperature the C 60 molecules are sufficiently mobile to cross the dislocation lines and to diffuse to the step-edges. For C 60 coverages of 0.4 monolayer, besides the islands nucleated at the step-edges, C 60 islands also grow in the middle of terraces. The C 60 islands typically extend over several unit cells of the dislocation network and show an unusual orientation of the hexagonally close-packed C 60 lattice as compared to that found on the bare Ag(111) surface. Whereas C 60 grows preferentially in a (2 √3 x 2 √3) R30 0 structure on Ag(111), on the Ag/Pt(111) dislocation network the C 60 lattice adopts an orientation rotated by 30 0 , with the close-packed C 60 rows aligned along the dislocations which themselves are aligned along the Ag(1-10) directions. For higher coverages in the range of 1-2 monolayers, the growth of C 60 continues in a layer-by-layer fashion

Nucleation of Organic Molecules via a Hot Precursor State: Pentacene on Amorphous Mica

Science.gov (United States)

2013-01-01

Organic thin films have attracted considerable interest due to their applicability in organic electronics. The classical scenario for thin film nucleation is the diffusion-limited aggregation (DLA). Recently, it has been shown that organic thin film growth is better described by attachment-limited aggregation (ALA). However, in both cases, an unusual relationship between the island density and the substrate temperature was observed. Here, we present an aggregation model that goes beyond the classical DLA or ALA models to explain this behavior. We propose that the (hot) molecules impinging on the surface cannot immediately equilibrate to the substrate temperature but remain in a hot precursor state. In this state, the molecules can migrate considerable distances before attaching to a stable or unstable island. This results in a significantly smaller island density than expected by assuming fast equilibration and random diffusion. We have applied our model to pentacene film growth on amorphous Muscovite mica. PMID:24340130

Nucleation of superconductivity under rapid cycling of an electric field

International Nuclear Information System (INIS)

Bandyopadhyay, Malay

2008-01-01

The effect of an externally applied high-frequency oscillating electric field on the critical nucleation field of superconductivity in the bulk as well as at the surface of a superconductor is investigated in detail in this work. Starting from the linearized time-dependent Ginzburg-Landau (TDLG) theory, and using the variational principle, I have shown the analogy between a quantum harmonic oscillator with that of the nucleation of superconductivity in the bulk and a quantum double oscillator with that of the nucleation at the surface of a finite sample. The effective Hamiltonian approach of Cook et al (1985 Phys. Rev. A 31 564) is employed to incorporate the effect of an externally applied highly oscillating electric field. The critical nucleation field ratio is also calculated from the ground state energy method. The results obtained from these two approximate theories agree very well with the exact results for the case of an undriven system, which establishes the validity of these two approximate theories. It is observed that the highly oscillating electric field actually increases the bulk critical nucleation field (H c 2 ) as well as the surface critical nucleation field (H c 3 ) of superconductivity as compared to the case of absent electric field (ε 0 = 0). But the externally applied rapidly oscillating electric field accentuates the surface critical nucleation field more than the bulk critical nucleation field, i.e. the increase of H c 3 is 1.6592 times larger than that of H c 2

Interplay between snake and quantum edge states in a graphene Hall bar with a pn-junction

Energy Technology Data Exchange (ETDEWEB)

Milovanović, S. P., E-mail: slavisa.milovanovic@uantwerpen.be; Peeters, F. M., E-mail: francois.peeters@uantwerpen.be [Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen (Belgium); Ramezani Masir, M., E-mail: mrmphys@gmail.com [Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen (Belgium); Department of Physics, University of Texas at Austin, 2515 Speedway, C1600 Austin, Texas 78712-1192 (United States)

2014-09-22

The magneto- and Hall resistance of a locally gated cross shaped graphene Hall bar is calculated. The edge of the top gate is placed diagonally across the center of the Hall cross. Four-probe resistance is calculated using the Landauer-Büttiker formalism, while the transmission coefficients are obtained using the non-equilibrium Green's function approach. The interplay between transport due to edge channels and snake states is investigated. When two edge channels are occupied, we predict oscillations in the Hall and the bend resistance as function of the magnetic field, which are a consequence of quantum interference between the occupied snake states.

Superheating in nucleate boiling calculated by the heterogeneous nucleation theory

International Nuclear Information System (INIS)

Gerum, E.; Straub, J.; Grigull, U.

1979-01-01

With the heterogeneous nucleation theory the superheating of the liquid boundary layer in nucleate boiling is described not only for the onset of nuclear boiling but also for the boiling crisis. The rate of superheat depends on the thermodynamic stability of the metastable liquid, which is influenced by the statistical fluctuations in the liquid and the nucleation at the solid surface. Because of the fact that the cavities acting as nuclei are too small for microscopic observation, the size and distribution function of the nuclei on the surface necessary for the determination of the probability of bubble formation cannot be detected by measuring techniques. The work of bubble formation reduced by the nuclei can be represented by a simple empirical function whose coefficients are determined from boiling experiments. Using this the heterogeneous nucleation theory describes the superheating of the liquid. Several fluids including refrigerants, liquid gases, organic liquids and water were used to check the theory. (author)

Nucleation in ZBLAN glasses

NARCIS (Netherlands)

de Leede, G.L.A.; Waal, de H.

1989-01-01

Nucleation rates were detd. in a ZrF4-BaF2-NaF-LaF3-AlF3 glass (ZBLAN) using an optical method. The results were compared with a similar glass having a slightly different compn. The difference in the nucleation rate is explained by classical nucleation theory using calcd. free-energy differences

Optically Unraveling the Edge Chirality-Dependent Band Structure and Plasmon Damping in Graphene Edges.

Science.gov (United States)

Duan, Jiahua; Chen, Runkun; Cheng, Yuan; Yang, Tianzhong; Zhai, Feng; Dai, Qing; Chen, Jianing

2018-05-01

The nontrivial topological origin and pseudospinorial character of electron wavefunctions make edge states possess unusual electronic properties. Twenty years ago, the tight-binding model calculation predicted that zigzag termination of 2D sheets of carbon atoms have peculiar edge states, which show potential application in spintronics and modern information technologies. Although scanning probe microscopy is employed to capture this phenomenon, the experimental demonstration of its optical response remains challenging. Here, the propagating graphene plasmon provides an edge-selective polaritonic probe to directly detect and control the electronic edge state at ambient condition. Compared with armchair, the edge-band structure in the bandgap gives rise to additional optical absorption and strongly absorbed rim at zigzag edge. Furthermore, the optical conductivity is reconstructed and the anisotropic plasmon damping in graphene systems is revealed. The reported approach paves the way for detecting edge-specific phenomena in other van der Waals materials and topological insulators. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Charge transfer of edge states in zigzag silicene nanoribbons with Stone–Wales defects from first-principles

Energy Technology Data Exchange (ETDEWEB)

Ting, Xie [College of Mathematics and Statistics, Chongqing University, Chongqing 401331 (China); School of Mathematics and Statistic, Chongqing University of Technology, Chongqing 400054 (China); Rui, Wang, E-mail: rcwang@cqu.edu.cn [Institute for Structure and Function and Department of Physics, Chongqing University, Chongqing 400044 (China); State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Science, Beijing 100190 (China); Shaofeng, Wang [Institute for Structure and Function and Department of Physics, Chongqing University, Chongqing 400044 (China); Xiaozhi, Wu, E-mail: xiaozhiwu@cqu.edu.cn [Institute for Structure and Function and Department of Physics, Chongqing University, Chongqing 400044 (China)

2016-10-15

Highlights: • The properties of SW defects in silicene and ZSNRs are obtained. • The SW defects at the edge of ZSNRs induce a sizable gap. • The charge transfer of edge states is resulted from SW defects in ZSNRS. - Abstract: Stone–Wales (SW) defects are favorably existed in graphene-like materials with honeycomb lattice structure and potentially employed to change the electronic properties in band engineering. In this paper, we investigate structural and electronic properties of SW defects in silicene sheet and its nanoribbons as a function of their concentration using the methods of periodic boundary conditions with first-principles calculations. We first calculate the formation energy, structural properties, and electronic band structures of SW defects in silicene sheet, with dependence on the concentration of SW defects. Our results show a good agreement with available values from the previous first-principles calculations. The energetics, structural aspects, and electronic properties of SW defects with dependence on defect concentration and location in edge-hydrogenated zigzag silicene nanoribbons are obtained. For all calculated concentrations, the SW defects prefer to locate at the edge due to the lower formation energy. The SW defects at the center of silicene nanoribbons slightly influence on the electronic properties, whereas the SW defects at the edge of silicene nanoribbons split the degenerate edge states and induce a sizable gap, which depends on the concentration of defects. It is worth to find that the SW defects produce a perturbation repulsive potential, which leads the decomposed charge of edge states at the side with defect to transfer to the other side without defect.

Nucleation phenomena at Suzuki phases

International Nuclear Information System (INIS)

Acosta-Najarro, D.; Jose Y, M.

1982-01-01

Crystal of NaCl doped with Mn present regions with an increase in nucleation densities when observed by surface gold decoration; this increase is related to the nucleation of the Suzuki phases which are induced by cooling of the crystal matrix. Calculations based on atomistic nucleation theory are developed to explain the increased nucleation density. Experiments were made to compare with the theoretical results. In particular the density of nuclei was measured as a function of the rate or arrival of atoms to the surface. Therefore, the changes in the nucleation densities are explained in terms of change in migration energies between the Suzuki phase and the NaCl matrix excluding the possibility of nucleation induced by point defects. (author)

Protein crystal nucleation in pores.

Science.gov (United States)

Nanev, Christo N; Saridakis, Emmanuel; Chayen, Naomi E

2017-01-16

The most powerful method for protein structure determination is X-ray crystallography which relies on the availability of high quality crystals. Obtaining protein crystals is a major bottleneck, and inducing their nucleation is of crucial importance in this field. An effective method to form crystals is to introduce nucleation-inducing heterologous materials into the crystallization solution. Porous materials are exceptionally effective at inducing nucleation. It is shown here that a combined diffusion-adsorption effect can increase protein concentration inside pores, which enables crystal nucleation even under conditions where heterogeneous nucleation on flat surfaces is absent. Provided the pore is sufficiently narrow, protein molecules approach its walls and adsorb more frequently than they can escape. The decrease in the nucleation energy barrier is calculated, exhibiting its quantitative dependence on the confinement space and the energy of interaction with the pore walls. These results provide a detailed explanation of the effectiveness of porous materials for nucleation of protein crystals, and will be useful for optimal design of such materials.

Electrostatic interactions govern both nucleation and elongation during phage P22 procapsid assembly

International Nuclear Information System (INIS)

Parent, Kristin N.; Doyle, Shannon M.; Anderson, Eric; Teschke, Carolyn M.

2005-01-01

Icosahedral capsid assembly is an example of a reaction controlled solely by the interactions of the proteins involved. Bacteriophage P22 procapsids can be assembled in vitro by mixing coat and scaffolding proteins in a nucleation-limited reaction, where scaffolding protein directs the proper assembly of coat protein. Here, we investigated the effect of the buffer composition on the interactions necessary for capsid assembly. Different concentrations of various salts, chosen to follow the electroselectivity series for anions, were added to the assembly reaction. The concentration and type of salt was found to be crucial for proper nucleation of procapsids. Nucleation in low salt concentrations readily occurred but led to bowl-like partial procapsids, as visualized by negative stain electron microscopy. The edge of the partial capsids remained assembly-competent since coat protein addition triggered procapsid completion. The addition of salt to the partial capsids also caused procapsid completion. In addition, each salt affected both assembly rates and the extent of procapsid formation. We hypothesize that low salt conditions increase the coat protein:scaffolding protein affinity, causing excessive nuclei to form, which decreases coat protein levels leading to incomplete assembly

Edge instabilities of topological superconductors

Energy Technology Data Exchange (ETDEWEB)

Hofmann, Johannes S. [Institut fuer Theoretische Physik und Astrophysik, Universitaet Wuerzburg (Germany); Max-Planck-Institut fuer Festkoerperforschung, Stuttgart (Germany); Assaad, Fakher F. [Institut fuer Theoretische Physik und Astrophysik, Universitaet Wuerzburg (Germany); Schnyder, Andreas P. [Max-Planck-Institut fuer Festkoerperforschung, Stuttgart (Germany)

2016-07-01

Nodal topological superconductors display zero-energy Majorana flat bands at generic edges. The flatness of these edge bands, which is protected by time-reversal and translation symmetry, gives rise to an extensive ground state degeneracy and a diverging density of states. Therefore, even arbitrarily weak interactions lead to an instability of the flat-band edge states towards time-reversal and translation-symmetry broken phases, which lift the ground-state degeneracy. Here, we employ Monte Carlo simulations combined with mean-field considerations to examine the instabilities of the flat-band edge states of d{sub xy}-wave superconductors. We find that attractive interactions induce a complex s-wave pairing instability together with a density wave instability. Repulsive interactions, on the other hand, lead to ferromagnetism mixed with spin-triplet pairing at the edge. We discuss the implications of our findings for experiments on cuprate high-temperature superconductors.

Adsorption and structure of water on kaolinite surfaces: possible insight into ice nucleation from grand canonical monte carlo calculations.

Science.gov (United States)

Croteau, T; Bertram, A K; Patey, G N

2008-10-30

Grand canonical Monte Carlo calculations are used to determine water adsorption and structure on defect-free kaolinite surfaces as a function of relative humidity at 235 K. This information is then used to gain insight into ice nucleation on kaolinite surfaces. Results for both the SPC/E and TIP5P-E water models are compared and demonstrate that the Al-surface [(001) plane] and both protonated and unprotonated edges [(100) plane] strongly adsorb at atmospherically relevant relative humidities. Adsorption on the Al-surface exhibits properties of a first-order process with evidence of collective behavior, whereas adsorption on the edges is essentially continuous and appears dominated by strong water lattice interactions. For the protonated and unprotonated edges no structure that matches hexagonal ice is observed. For the Al-surface some of the water molecules formed hexagonal rings. However, the a o lattice parameter for these rings is significantly different from the corresponding constant for hexagonal ice ( Ih). A misfit strain of 14.0% is calculated between the hexagonal pattern of water adsorbed on the Al-surface and the basal plane of ice Ih. Hence, the ring structures that form on the Al-surface are not expected to be good building-blocks for ice nucleation due to the large misfit strain.

Nanoscale Phase Stability Reversal During the Nucleation and Growth of Titanium Oxide Minerals

Science.gov (United States)

Hummmer, D. R.; Heaney, P. J.; Kubicki, J. D.; Kent, P. R.; Post, J. E.

2008-12-01

Fine-grained titanium oxide minerals are important in soils, where they affect a variety of geochemical processes. They are also industrially important as catalysts, pigments, food additives, and dielectrics. Recent research has indicated an apparent reversal of thermodynamic stability between TiO2 phases at the nanoscale thought to be caused by an increased contribution of surface energy to the total free energy. Time-resolved X-ray diffraction (XRD) experiments in which titanium oxides crystallize from aqueous TiCl4 solutions confirm that anatase, a metastable phase, is always the first phase to nucleate under our range of initial conditions. Rutile peaks are observed only minutes after the first appearance of anatase, after which anatase abundance slowly decreases while rutile continues to form. Whole pattern refinement of diffraction data reveals that lattice constants of both phases increase throughout the crystallization process. In addition, transmission electron microscope (TEM) observations and kinetic modeling indicate that anatase does not undergo a solid-state transformation to the rutile structure as once thought. Instead, anatase appears to re-dissolve and then feed the growth of already nucleated rutile nanocrystals. Density functional theory (DFT) calculations were employed to model 1, 2, and 3 nm particles of both mineral phases. The total surface energies calculated from these models did yield lower values for anatase than for rutile by 8-13 kJ/mol depending on particle size, indicating that surface free energy is sufficient to account for stability reversal. However, these whole-particle surface energies were much higher than the sum of energies of each particle's constituent crystallographic surfaces. We attribute the excess energy to defects associated with the edges and corners of nanoparticles, which are not present on a 2-D periodic surface. This previously unreported edge and corner energy may play a dominant role in the stability reversal

Molecular sizes of lichen ice nucleation sites determined by gamma radiation inactivation analysis

International Nuclear Information System (INIS)

Kieft, T.L.; Ruscetti, T.

1992-01-01

It has previously been shown that some species of lichen fungi contain proteinaceous ice nuclei which are active at temperatures as warm as −2 °C. This experiment was undertaken to determine the molecular sizes of ice nuclei in the lichen fungus Rhizoplaca chrysoleuca and to compare them to bacterial ice nuclei from Pseudomonas syringae. Gamma radiation inactivation analysis was used to determine molecular weights. Radiation inactivation analysis is based on target theory, which states that the likelihood of a molecule being inactivated by gamma rays increases as its size increases. Three different sources of ice nuclei from the lichen R. chrysoleuca were tested: field-collected lichens, extract of lichen fungus, and a pure culture of the fungus R. chrysoleuca. P. syringae strain Cit7 was used as a source of bacterial ice nuclei. Samples were lyophilized, irradiated with gamma doses ranging from 0 to 10.4 Mrads, and then tested for ice nucleation activity using a droplet-freezing assay. Data for all four types of samples were in rough agreement; sizes of nucleation sites increased logarithmically with increasing temperatures of ice nucleation activity. Molecular weights of nucleation sites active between −3 and −4 °C from the bacteria and from the field-collected lichens were approximately 1.0 × 10 6 Da. Nuclei from the lichen fungus and in the lichen extract appeared to be slightly smaller but followed the same log-normal pattern with temperature of ice nucleation activity. The data for both the bacterial and lichen ice nuclei are in agreement with ice nucleation theory which states that the size of ice nucleation sites increases logarithmically as the temperature of nucleation increases linearly. This suggests that although some differences exist between bacterial and lichen ice nucleation sites, their molecular sizes are quite similar

Conduction band-edge d-states in high-k dielectrics due to Jahn-Teller term splittings

International Nuclear Information System (INIS)

Lucovsky, G.; Fulton, C.C.; Zhang, Y.; Luning, J.; Edge, L.; Whitten, J.L.; Nemanich, R.J.; Schlom, D.G.; Afanase'v, V.V.

2005-01-01

X-ray absorption spectroscopy (XAS) is used to study conduction band edge electronic structure of high-k transition metal (TM) and trivalent lanthanide series rare earth (RE) oxide dielectrics. Empty TM/RE d-states are studied by intra-atomic transitions originating in core level spin-orbit split p-states, and conduction band states are studied in inter-atomic transitions which originate in the oxygen atom 1s core level state. In non-crystalline Zr and Hf silicate alloys, the local bonding symmetry, or crystal field splits these d-states into doubly and triply degenerate features. In nano-crystalline oxides, there are additional d-state splittings due to contributions of more distant neighbors that completely remove d-state degeneracies via the Jahn-Teller effect mechanism. This gives rise to highly localized band edge states that are electronically active in photoconductivity, internal photoemission, and act as bulk traps in metal oxide semiconductor (MOS) devices

Earthquake simulations with time-dependent nucleation and long-range interactions

Directory of Open Access Journals (Sweden)

J. H. Dieterich

1995-01-01

Full Text Available A model for rapid simulation of earthquake sequences is introduced which incorporates long-range elastic interactions among fault elements and time-dependent earthquake nucleation inferred from experimentally derived rate- and state-dependent fault constitutive properties. The model consists of a planar two-dimensional fault surface which is periodic in both the x- and y-directions. Elastic interactions among fault elements are represented by an array of elastic dislocations. Approximate solutions for earthquake nucleation and dynamics of earthquake slip are introduced which permit computations to proceed in steps that are determined by the transitions from one sliding state to the next. The transition-driven time stepping and avoidance of systems of simultaneous equations permit rapid simulation of large sequences of earthquake events on computers of modest capacity, while preserving characteristics of the nucleation and rupture propagation processes evident in more detailed models. Earthquakes simulated with this model reproduce many of the observed spatial and temporal characteristics of clustering phenomena including foreshock and aftershock sequences. Clustering arises because the time dependence of the nucleation process is highly sensitive to stress perturbations caused by nearby earthquakes. Rate of earthquake activity following a prior earthquake decays according to Omori's aftershock decay law and falls off with distance.

On the conductance sum rule for the hierarchical edge states of the fractional quantum hall effect

International Nuclear Information System (INIS)

Ma Zhongshui; Chen Yixin; Su Zhaobin.

1993-09-01

The conductance sum rule for the hierarchical edge channel currents of a Fractional Quantum Hall Effect state is derived analytically within the Haldane-Halperin hierarchy scheme. We provide also an intuitive interpretation for the hierarchical drift velocities of the edge excitations. (author). 12 refs

12 CFR 225.121 - Acquisition of Edge corporation affiliate by State member banks of registered bank holding company.

Science.gov (United States)

2010-01-01

... 12 Banks and Banking 3 2010-01-01 2010-01-01 false Acquisition of Edge corporation affiliate by... Acquisition of Edge corporation affiliate by State member banks of registered bank holding company. (a) The... of the holding company's Edge corporation subsidiary organized under section 25(a) of the Federal...

Role of Dynamic Nucleation at Moving Boundaries in Phase and Microstructure Selection

Science.gov (United States)

Karma, Alain; Trivedi, Rohit

1999-01-01

Solidification microstructures that form under steady-state growth conditions (cells, dendrites, regular eutectics, etc.) are reasonably well understood in comparison to other, more complex microstructures, which form under intrinsically non-steady-state growth conditions due to the competition between the nucleation and growth of several phases. Some important practical examples in this latter class include microstructures forming in peritectic systems in highly undercooled droplets, and in strip cast stainless steels. Prediction of phase and microstructure selection in these systems has been traditionally based on (1) heterogeneous nucleation on a static interface, and (2) comparing the relative growth rate of different phase/microstructures under steady-state growth conditions. The formation of new phases, however, occurs via nucleation on, or ahead of, a moving boundary. In addition, the actual selection process is controlled by a complex interaction between the nucleation process and the growth competition between the nuclei and the pre-existing phase under non-steady-state conditions. As a result, it is often difficult to predict which microstructure will form and which phases will be selected under prescribed processing conditions. This research addresses this critical role of nucleation at moving boundaries in the selection of phases and solidification microstructures through quantitative experiments and numerical modeling in peritectic systems. In order to create a well characterized system in which to study this problem, we focus on the directional solidification of hypo- and hyper-peritectic alloys in the two-phase region, imposing a large enough ratio of temperature gradient/growth rate (G/V(sub p)) to suppress the morphological instability of both the parent (alpha) and peritectic (Beta) phases, i.e. each phase alone would grow as a planar front. Our combined experimental and theoretical results show that, already in this simplified case, the growth

submitter Heterogeneous ice nucleation of viscous secondary organic aerosol produced from ozonolysis of α-pinene

CERN Document Server

Ignatius, Karoliina; Järvinen, Emma; Nichman, Leonid; Fuchs, Claudia; Gordon, Hamish; Herenz, Paul; Hoyle, Christopher R; Duplissy, Jonathan; Garimella, Sarvesh; Dias, Antonio; Frege, Carla; Höppel, Niko; Tröstl, Jasmin; Wagner, Robert; Yan, Chao; Amorim, Antonio; Baltensperger, Urs; Curtius, Joachim; Donahue, Neil M; Gallagher, Martin W; Kirkby, Jasper; Kulmala, Markku; Möhler, Ottmar; Saathoff, Harald; Schnaiter, Martin; Tomé, Antonio; Virtanen, Annele; Worsnop, Douglas; Stratmann, Frank

2016-01-01

There are strong indications that particles containing secondary organic aerosol (SOA) exhibit amorphous solid or semi-solid phase states in the atmosphere. This may facilitate heterogeneous ice nucleation and thus influence cloud properties. However, experimental ice nucleation studies of biogenic SOA are scarce. Here, we investigated the ice nucleation ability of viscous SOA particles. The SOA particles were produced from the ozone initiated oxidation of α-pinene in an aerosol chamber at temperatures in the range from −38 to −10 ◦C at 5–15 % relative humidity with respect to water to ensure their formation in a highly viscous phase state, i.e. semi-solid or glassy. The ice nucleation ability of SOA particles with different sizes was investigated with a new continuous flow diffusion chamber. For the first time, we observed heterogeneous ice nucleation of viscous α-pinene SOA for ice saturation ratios between 1.3 and 1.4 significantly below the homogeneous freezing limit. The maximum frozen fraction...

Nucleation theory in Langevin's approach and lifetime of a Brownian particle in potential wells.

Science.gov (United States)

Alekseechkin, N V

2008-07-14

The multivariable theory of nucleation suggested by Alekseechkin [J. Chem. Phys. 124, 124512 (2006)] is further developed in the context of Langevin's approach. The use of this approach essentially enhances the capability of the nucleation theory, because it makes possible to consider the cases of small friction which are not taken into account by the classical Zel'dovich-Frenkel theory and its multivariable extensions. The procedure for the phenomenological determination of the nucleation parameters is described. Using the similarity of the Kramers model with that of nucleation, the lifetime of a Brownian particle in potential wells in various dimensionalities is calculated with the help of the expression for the steady state nucleation rate.

Edge dislocations in dicalcium silicates: Experimental observations and atomistic analysis

International Nuclear Information System (INIS)

Shahsavari, Rouzbeh; Chen, Lu; Tao, Lei

2016-01-01

Understanding defects and influence of dislocations on dicalcium silicates (Ca 2 SiO 4 ) is a challenge in cement science. We report a high-resolution transmission electron microscopy image of edge dislocations in Ca 2 SiO 4 , followed by developing a deep atomic understanding of the edge dislocation-mediated properties of five Ca 2 SiO 4 polymorphs. By decoding the interplay between core dislocation energies, core structures, and nucleation rate of reactivity, we find that γ-C2S and α-C2S polymorphs are the most favorable polymorphs for dislocations in Ca 2 SiO 4 , mainly due to their large pore channels which take away majority of the distortions imposed by edge dislocations. Furthermore, in the context of edge dislocation, while α-C2S represents the most active polymorph for reactivity and crystal growth, β-C2S represents the most brittle polymorph suitable for grinding. This work is the first report on the atomistic-scale analysis of edge dislocation-mediated properties of Ca 2 SiO 4 and may open up new opportunities for tuning fracture and reactivity processes of Ca 2 SiO 4 and other cement components.

Interaction potentials and their effect on crystal nucleation and symmetry

International Nuclear Information System (INIS)

Hsu, C.S.; Rahman, A.

1979-01-01

Molecular dynamics technique has been used to study the effect of the interaction potential on crystal nucleation and the symmetry of the nucleated phase. Four systems, namely rubidium, Lennard-Jones, rubidium-truncated, and Lennard-Jones-truncated, have been studied each at reduced density 0.95. Two types of calculations were performed. Firstly, starting from a liquid state, each system was quenched rapidly to a reduced temperature of approx.0.1. The nucleation process for these systems was monitored by studying the time dependence of temperature and the pair correlation function, and the resulting crystalline structure analyzed using among other properties the Voronoi polyhedra. Only in the case of rubidium was a b.c.c. structure nucleated. In the other three cases we obtained a f.c.c. ordering. Secondly, we have studied the effect of changing the interaction potential in a system which has already achieved an ordered state under the action of some other potential. After establishing a b.c.c. structure in a rubidium system, the change in the symmetry of the system was studied when the pair potential was modified to one of the other three forms. The results from both types of calculations are consistent: the rubidium potential leads to a b.c.c. structure while the other three potentials give an f.c.c. structure. Metastable disordered structures were not obtained in any of the calculations. However, the time elapse between the moment when the system is quick-quenched and the moment when nucleation occurs appears to depend upon the potential of interaction

Effect of a Stepped Si(100) Surface on the Nucleation Process of Ge Islands

Science.gov (United States)

Yesin, M. Yu.; Nikiforov, A. I.; Timofeev, V. A.; Mashanov, V. I.; Tuktamyshev, A. R.; Loshkarev, I. D.; Pchelyakov, O. P.

2018-03-01

Nucleation of Ge islands on a stepped Si(100) surface is studied. It is shown by diffraction of fast electrons that at a temperature of 600°C, constant flux of Si, and deposition rate of 0.652 Å/s, a series of the 1×2 superstructure reflections completely disappears, if the Si (100) substrate deviated by an angle of 0.35° to the (111) face is preliminarily heated to 1000°C. The disappearance of the 1×2 superstructure reflexes is due to the transition from the surface with monoatomic steps to that with diatomic ones. Investigations of the Ge islands' growth were carried out on the Si(100) surface preliminarily annealed at temperatures of 800 and 1000°C. It is shown that the islands tend to nucleate at the step edges.

Droplet and bubble nucleation modeled by density gradient theory – cubic equation of state versus saft model

Directory of Open Access Journals (Sweden)

Hrubý Jan

2012-04-01

Full Text Available The study presents some preliminary results of the density gradient theory (GT combined with two different equations of state (EoS: the classical cubic equation by van der Waals and a recent approach based on the statistical associating fluid theory (SAFT, namely its perturbed-chain (PC modification. The results showed that the cubic EoS predicted for a given surface tension the density profile with a noticeable defect. Bulk densities predicted by the cubic EoS differed as much as by 100 % from the reference data. On the other hand, the PC-SAFT EoS provided accurate results for density profile and both bulk densities in the large range of temperatures. It has been shown that PC-SAFT is a promising tool for accurate modeling of nucleation using the GT. Besides the basic case of a planar phase interface, the spherical interface was analyzed to model a critical cluster occurring either for nucleation of droplets (condensation or bubbles (boiling, cavitation. However, the general solution for the spherical interface will require some more attention due to its numerical difficulty.

Aerosol charging state at an urban site: new analytical approach and implications for ion-induced nucleation

Directory of Open Access Journals (Sweden)

S. Gagné

2012-05-01

Full Text Available The charging state of aerosol populations was determined using an Ion-DMPS in Helsinki, Finland between December 2008 and February 2010. We extrapolated the charging state and calculated the ion-induced nucleation fraction to be around 1.3 % ± 0.4 % at 2 nm and 1.3 % ± 0.5 % at 1.5 nm, on average. We present a new method to retrieve the average charging state for a new particle formation event, at a given size and polarity. We improve the uncertainty assessment and fitting technique used previously with an Ion-DMPS. We also use a new theoretical framework that allows for different concentrations of small ions for different polarities (polarity asymmetry. We extrapolate the ion-induced fraction using polarity symmetry and asymmetry. Finally, a method to calculate the growth rates from the behaviour of the charging state as a function of the particle diameter using polarity symmetry and asymmetry is presented and used on a selection of new particle formation events.

Ice nucleation triggered by negative pressure.

Science.gov (United States)

Marcolli, Claudia

2017-11-30

Homogeneous ice nucleation needs supercooling of more than 35 K to become effective. When pressure is applied to water, the melting and the freezing points both decrease. Conversely, melting and freezing temperatures increase under negative pressure, i.e. when water is stretched. This study presents an extrapolation of homogeneous ice nucleation temperatures from positive to negative pressures as a basis for further exploration of ice nucleation under negative pressure. It predicts that increasing negative pressure at temperatures below about 262 K eventually results in homogeneous ice nucleation while at warmer temperature homogeneous cavitation, i. e. bubble nucleation, dominates. Negative pressure occurs locally and briefly when water is stretched due to mechanical shock, sonic waves, or fragmentation. The occurrence of such transient negative pressure should suffice to trigger homogeneous ice nucleation at large supercooling in the absence of ice-nucleating surfaces. In addition, negative pressure can act together with ice-inducing surfaces to enhance their intrinsic ice nucleation efficiency. Dynamic ice nucleation can be used to improve properties and uniformity of frozen products by applying ultrasonic fields and might also be relevant for the freezing of large drops in rainclouds.

Majorana edge States in atomic wires coupled by pair hopping.

Science.gov (United States)

Kraus, Christina V; Dalmonte, Marcello; Baranov, Mikhail A; Läuchli, Andreas M; Zoller, P

2013-10-25

We present evidence for Majorana edge states in a number conserving theory describing a system of spinless fermions on two wires that are coupled by pair hopping. Our analysis is based on a combination of a qualitative low energy approach and numerical techniques using the density matrix renormalization group. In addition, we discuss an experimental realization of pair-hopping interactions in cold atom gases confined in optical lattices.

Edge states in the climate system: exploring global instabilities and critical transitions

Science.gov (United States)

Lucarini, Valerio; Bódai, Tamás

2017-07-01

Multistability is a ubiquitous feature in systems of geophysical relevance and provides key challenges for our ability to predict a system’s response to perturbations. Near critical transitions small causes can lead to large effects and—for all practical purposes—irreversible changes in the properties of the system. As is well known, the Earth climate is multistable: present astronomical and astrophysical conditions support two stable regimes, the warm climate we live in, and a snowball climate characterized by global glaciation. We first provide an overview of methods and ideas relevant for studying the climate response to forcings and focus on the properties of critical transitions in the context of both stochastic and deterministic dynamics, and assess strengths and weaknesses of simplified approaches to the problem. Following an idea developed by Eckhardt and collaborators for the investigation of multistable turbulent fluid dynamical systems, we study the global instability giving rise to the snowball/warm multistability in the climate system by identifying the climatic edge state, a saddle embedded in the boundary between the two basins of attraction of the stable climates. The edge state attracts initial conditions belonging to such a boundary and, while being defined by the deterministic dynamics, is the gate facilitating noise-induced transitions between competing attractors. We use a simplified yet Earth-like intermediate complexity climate model constructed by coupling a primitive equations model of the atmosphere with a simple diffusive ocean. We refer to the climatic edge states as Melancholia states and provide an extensive analysis of their features. We study their dynamics, their symmetry properties, and we follow a complex set of bifurcations. We find situations where the Melancholia state has chaotic dynamics. In these cases, we have that the basin boundary between the two basins of attraction is a strange geometric set with a nearly zero

Topological edge states and impurities: Manifestation in the local static and dynamical characteristics of dimerized quantum chains

Science.gov (United States)

Zvyagin, A. A.

2018-04-01

Based on the results of exact analytic calculations, we show that topological edge states and impurities in quantum dimerized chains manifest themselves in various local static and dynamical characteristics, which can be measured in experiments. In particular, topological edge states can be observed in the magnetic field behavior of the local magnetization or magnetic susceptibility of dimerized spin chains as jumps (for the magnetization) and features (for the static susceptibility) at zero field. In contrast, impurities reveal themselves in similar jumps and features, however, at nonzero values of the critical field. We also show that dynamical characteristics of dimerized quantum chains also manifest the features, related to the topological edge states and impurities. Those features, as a rule, can be seen more sharply than the manifestation of bulk extended states in, e.g., the dynamical local susceptibility. Such peculiarities can be observed in one-dimensional dimerized spin chains, e.g., in NMR experiments, or in various realizations of quantum dimerized chains in optical experiments.

Magnetism of zigzag edge phosphorene nanoribbons

Energy Technology Data Exchange (ETDEWEB)

Zhu, Zhili, E-mail: zlzhu@zzu.edu.cn, E-mail: jiayu@zzu.edu.cn; Li, Chong; Yu, Weiyang; Chang, Dahu; Sun, Qiang; Jia, Yu, E-mail: zlzhu@zzu.edu.cn, E-mail: jiayu@zzu.edu.cn [International Joint Research Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001 (China)

2014-09-15

We have investigated, by means of ab initio calculations, the electronic and magnetic structures of zigzag edge phosphorene nanoribbons (ZPNRs) with various widths. The stable magnetic state was found in pristine ZPNRs by allowing the systems to be spin-polarized. The ground state of pristine ZPNRs prefers ferromagnetic order in the same edge but antiferromagnetic order between two opposite edges. The magnetism arises from the dangling bond states as well as edge localized π-orbital states. The presence of a dangling bond is crucial to the formation of the magnetism of ZPNRs. The hydrogenated ZPNRs get nonmagnetic semiconductors with a direct band gap. While, the O-saturated ZPNRs show magnetic ground states due to the weak P-O bond in the ribbon plane between the p{sub z}-orbitals of the edge O and P atoms.

Nucleation sites of Ge nanoislands grown on pit-patterned Si substrate prepared by electron-beam lithography

Science.gov (United States)

Smagina, Zh. V.; Zinovyev, V. A.; Rudin, S. A.; Novikov, P. L.; Rodyakina, E. E.; Dvurechenskii, A. V.

2018-04-01

Regular pit-patterned Si(001) substrates were prepared by electron-beam lithography followed by plasma chemical etching. The geometry of the pits was controlled by varying the etching conditions and the electron-beam exposure duration. It was shown that the location of three-dimensional (3D) Ge nanoislands subsequently grown on the pit-patterned Si substrates depends on the shape of the pit bottom. In the case of pits having a sharp bottom, 3D Ge islands nucleate inside the pits. For pits with a wide flat bottom, the 3D Ge island nucleation takes place at the pit periphery. This effect is attributed to the strain relaxation depending not only on the initial pit shape, but also on its evolution during the Ge wetting layer deposition. It was shown by Monte Carlo simulations that in the case of a pit with a pointed bottom, the relaxation is most effective inside the pit, while for a pit with a wide bottom, the most relaxed area migrates during Ge deposition from the pit bottom to its edges, where 3D Ge islands nucleate.

Molecular nucleation mechanisms and control strategies for crystal polymorph selection

Science.gov (United States)

van Driessche, Alexander E. S.; van Gerven, Nani; Bomans, Paul H. H.; Joosten, Rick R. M.; Friedrich, Heiner; Gil-Carton, David; Sommerdijk, Nico A. J. M.; Sleutel, Mike

2018-04-01

The formation of condensed (compacted) protein phases is associated with a wide range of human disorders, such as eye cataracts, amyotrophic lateral sclerosis, sickle cell anaemia and Alzheimer’s disease. However, condensed protein phases have their uses: as crystals, they are harnessed by structural biologists to elucidate protein structures, or are used as delivery vehicles for pharmaceutical applications. The physiochemical properties of crystals can vary substantially between different forms or structures (‘polymorphs’) of the same macromolecule, and dictate their usability in a scientific or industrial context. To gain control over an emerging polymorph, one needs a molecular-level understanding of the pathways that lead to the various macroscopic states and of the mechanisms that govern pathway selection. However, it is still not clear how the embryonic seeds of a macromolecular phase are formed, or how these nuclei affect polymorph selection. Here we use time-resolved cryo-transmission electron microscopy to image the nucleation of crystals of the protein glucose isomerase, and to uncover at molecular resolution the nucleation pathways that lead to two crystalline states and one gelled state. We show that polymorph selection takes place at the earliest stages of structure formation and is based on specific building blocks for each space group. Moreover, we demonstrate control over the system by selectively forming desired polymorphs through site-directed mutagenesis, specifically tuning intermolecular bonding or gel seeding. Our results differ from the present picture of protein nucleation, in that we do not identify a metastable dense liquid as the precursor to the crystalline state. Rather, we observe nucleation events that are driven by oriented attachments between subcritical clusters that already exhibit a degree of crystallinity. These insights suggest ways of controlling macromolecular phase transitions, aiding the development of protein

Towards room temperature solid state quantum devices at the edge of quantum chaos for long-living quantum states

International Nuclear Information System (INIS)

Prati, Enrico

2015-01-01

Long living coherent quantum states have been observed in biological systems up to room temperature. Light harvesting in chromophoresis realized by excitonic systems living at the edge of quantum chaos, where energy level distribution becomes semi-Poissonian. On the other hand, artificial materials suffer the loss of coherence of quantum states in quantum information processing, but semiconductor materials are known to exhibit quantum chaotic conditions, so the exploitation of similar conditions are to be considered. The advancements of nanofabrication, together with the control of implantation of individual atoms at nanometric precision, may open the experimental study of such special regime at the edge of the phase transitions for the electronic systems obtained by implanting impurity atoms in a silicon transistor. Here I review the recent advancements made in the field of theoretical description of the light harvesting in biological system in its connection with phase transitions at the few atoms scale and how it would be possible to achieve transition point to quantum chaotic regime. Such mechanism may thus preserve quantum coherent states at room temperature in solid state devices, to be exploited for quantum information processing as well as dissipation-free quantum electronics. (paper)

Effect of annealing ambient on anisotropic retraction of film edges during solid-state dewetting of thin single crystal films

Energy Technology Data Exchange (ETDEWEB)

Kim, Gye Hyun; Thompson, Carl V., E-mail: cthomp@mit.edu [Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 01239 (United States); Ma, Wen [Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 01239 (United States); Yildiz, Bilge [Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 01239 (United States); Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 01239 (United States)

2016-08-21

During solid-state dewetting of thin single crystal films, film edges retract at a rate that is strongly dependent on their crystallographic orientations. Edges with kinetically stable in-plane orientations remain straight as they retract, while those with other in-plane orientations develop in-plane facets as they retract. Kinetically stable edges have retraction rates that are lower than edges with other orientations and thus determine the shape of the natural holes that form during solid-state dewetting. In this paper, measurements of the retraction rates of kinetically stable edges for single crystal (110) and (100) Ni films on MgO are presented. Relative retraction rates of kinetically stable edges with different crystallographic orientations are observed to change under different annealing conditions, and this accordingly changes the initial shapes of growing holes. The surfaces of (110) and (100) films were also characterized using low energy electron diffraction, and different surface reconstructions were observed under different ambient conditions. The observed surface structures were found to correlate with the observed changes in the relative retraction rates of the kinetically stable edges.

Heat transfer enhancement on nucleate boiling

International Nuclear Information System (INIS)

Zhuang, M.; Guibai, L.

1990-01-01

This paper reports on enhancement of nucleate boiling heat transfer with additives that was investigated experimentally. More than fifteen kinds of additives were chosen and tested. Eight kinds of effective additives which can enhance nucleate boiling heat transfer were selected. Experimental results showed that boiling heat transfer coefficient of water was increased by 1 to 5 times and that of R-113 was increased by 1 to 4 times when trace amount additives were put in the two boiling liquids. There exist optimum concentrations for the additives, respectively, which can enhance nucleate boiling heat transfer rate best. In order to analyze the mechanism of the enhancement of boiling heat transfer with additives, the surface tension and the bubble departure diameter were measured. The nucleation sites were investigated by use of high-speed photograph. Experimental results showed that nucleation sites increase with additive amount increasing and get maximum. Increasing nucleation sites is one of the most important reason why nucleate boiling heat transfer can be enhanced with additives

Role of nucleation in nanodiamond film growth

International Nuclear Information System (INIS)

Lifshitz, Y.; Lee, C.H.; Wu, Y.; Zhang, W.J.; Bello, I.; Lee, S.T.

2006-01-01

Nanodiamond films were deposited using different microwave plasma chemical vapor deposition schemes following several nucleation pretreatment methods. The nucleation efficiency and the films structure were investigated using scanning and transmission electron microscopy and Raman spectroscopy. C 2 dimer growth (CH 4 and H 2 in 90% Ar) cannot nucleate diamond and works only on existing diamond surfaces. The methyl radical process (up to 20% CH 4 in H 2 ) allows some nucleation probability on appropriate substrates. Prolonged bias enhanced nucleation initiates both diamond nucleation and growth. C 2 dimer growth results in pure nanodiamond free of amorphous carbon, while prolonged bias enhanced nucleation forms an amorphous carbon/nanodiamond composite

Thermally activated vapor bubble nucleation: The Landau-Lifshitz-Van der Waals approach

Science.gov (United States)

Gallo, Mirko; Magaletti, Francesco; Casciola, Carlo Massimo

2018-05-01

Vapor bubbles are formed in liquids by two mechanisms: evaporation (temperature above the boiling threshold) and cavitation (pressure below the vapor pressure). The liquid resists in these metastable (overheating and tensile, respectively) states for a long time since bubble nucleation is an activated process that needs to surmount the free energy barrier separating the liquid and the vapor states. The bubble nucleation rate is difficult to assess and, typically, only for extremely small systems treated at an atomistic level of detail. In this work a powerful approach, based on a continuum diffuse interface modeling of the two-phase fluid embedded with thermal fluctuations (fluctuating hydrodynamics), is exploited to study the nucleation process in homogeneous conditions, evaluating the bubble nucleation rates and following the long-term dynamics of the metastable system, up to the bubble coalescence and expansion stages. In comparison with more classical approaches, this methodology allows us on the one hand to deal with much larger systems observed for a much longer time than possible with even the most advanced atomistic models. On the other, it extends continuum formulations to thermally activated processes, impossible to deal with in a purely determinist setting.

Edge effects in composites

International Nuclear Information System (INIS)

Guz, A.N.; Kokhanenko, Yu.V.

1995-01-01

In the present article we survey papers on edge effects investigated by the rigorous approach. We interpret edge effects as stressed states created in a composite as a result of zones in which the stresses exhibit a rapidly changing behavior in comparison with the slow variation of the stresses outside such zones. Here the range of the edge effect is defined as the distance from the point of its inception to the boundary of the edge zone in a given direction. The transition of the stresses to the slowly varying state is determined within prescribed error limits. The size and configuration of the edge zone depends on the tolerated error. Clearly, the main difficulty associated with the rigorous approach is finding solutions of the elasticity problems. The finite-difference approach is suggested for the approximate solution of these problems. In light of the comparative time consumption of the finite-difference approach, it is best directed at certain classes of problems rather than at particular individual problems. Not too many papers on the investigation of edge effects by the rigorous approach have been published to date. Below, following in their footsteps, we formulate edge effect problems in composites, determine classes of problems, and investigate edge effects in composite materials and structural elements using them in Cartesian (planar and three-dimensional problems) and cylindrical (axisymmetric problems) coordinate frames. We note that the division of approaches to the study of edge effects into qualitative (nonrigorous) and quantitative (rigorous) reflects the authors own point of view. Of course, other schemes of classification of the approaches to the investigation of the regions of rapidly varying states in composites are possible

Heterogeneous ice nucleation of viscous secondary organic aerosol produced from ozonolysis of α-pinene

Science.gov (United States)

Ignatius, Karoliina; Kristensen, Thomas B.; Järvinen, Emma; Nichman, Leonid; Fuchs, Claudia; Gordon, Hamish; Herenz, Paul; Hoyle, Christopher R.; Duplissy, Jonathan; Garimella, Sarvesh; Dias, Antonio; Frege, Carla; Höppel, Niko; Tröstl, Jasmin; Wagner, Robert; Yan, Chao; Amorim, Antonio; Baltensperger, Urs; Curtius, Joachim; Donahue, Neil M.; Gallagher, Martin W.; Kirkby, Jasper; Kulmala, Markku; Möhler, Ottmar; Saathoff, Harald; Schnaiter, Martin; Tomé, Antonio; Virtanen, Annele; Worsnop, Douglas; Stratmann, Frank

2016-05-01

There are strong indications that particles containing secondary organic aerosol (SOA) exhibit amorphous solid or semi-solid phase states in the atmosphere. This may facilitate heterogeneous ice nucleation and thus influence cloud properties. However, experimental ice nucleation studies of biogenic SOA are scarce. Here, we investigated the ice nucleation ability of viscous SOA particles. The SOA particles were produced from the ozone initiated oxidation of α-pinene in an aerosol chamber at temperatures in the range from -38 to -10 °C at 5-15 % relative humidity with respect to water to ensure their formation in a highly viscous phase state, i.e. semi-solid or glassy. The ice nucleation ability of SOA particles with different sizes was investigated with a new continuous flow diffusion chamber. For the first time, we observed heterogeneous ice nucleation of viscous α-pinene SOA for ice saturation ratios between 1.3 and 1.4 significantly below the homogeneous freezing limit. The maximum frozen fractions found at temperatures between -39.0 and -37.2 °C ranged from 6 to 20 % and did not depend on the particle surface area. Global modelling of monoterpene SOA particles suggests that viscous biogenic SOA particles are indeed present in regions where cirrus cloud formation takes place. Hence, they could make up an important contribution to the global ice nucleating particle budget.

Ab initio study of interaction of helium with edge and screw dislocations in tungsten

Energy Technology Data Exchange (ETDEWEB)

Bakaev, Alexander, E-mail: bakaev_vic@mail.ru [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, Mol 2400 (Belgium); Department of Experimental Nuclear Physics K-89, Institute of Physics, Nanotechnology and Telecommunications, Peter the Great St. Petersburg Polytechnic University, 29 Polytekhnicheskaya str., 195251 St. Petersburg (Russian Federation); Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, Bautzner Landstrasse 400, 01328 Dresden (Germany); Terentyev, Dmitry [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, Mol 2400 (Belgium); Grigorev, Petr [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, Mol 2400 (Belgium); Department of Experimental Nuclear Physics K-89, Institute of Physics, Nanotechnology and Telecommunications, Peter the Great St. Petersburg Polytechnic University, 29 Polytekhnicheskaya str., 195251 St. Petersburg (Russian Federation); Ghent University, Applied Physics EA17 FUSION-DC, St. Pietersnieuwstraat, 41 B4, B-9000 Gent (Belgium); Posselt, Matthias [Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, Bautzner Landstrasse 400, 01328 Dresden (Germany); Zhurkin, Evgeny E. [Department of Experimental Nuclear Physics K-89, Institute of Physics, Nanotechnology and Telecommunications, Peter the Great St. Petersburg Polytechnic University, 29 Polytekhnicheskaya str., 195251 St. Petersburg (Russian Federation)

2017-02-15

Highlights: • Both screw (SD) and edge dislocations (ED) offer trapping sites for He in tungsten. • He atom is attracted to SD and ED with the interaction energy of ~1.3 and ~3.0 eV, respectively. • The attraction of He to dislocations can contribute to the nucleation of He clusters at high T. - Abstract: The interaction of a single He atom with edge and screw dislocations in tungsten has been studied using ab initio calculations. It was revealed that He is strongly attracted to the core of both dislocations with the interaction energy of −1.3 and −3.0 eV for screw and edge dislocations, respectively, which corresponds to the detrapping temperature in thermal desorption spectroscopy experiments of about 500 K and 1050 K, respectively. The lowest energy positions for He around the dislocation cores are identified and the atomic structures are rationalized on the basis of elasticity theory considerations. Both types of dislocations exhibit a higher binding energy for He as compared to the He-He binding (known as self-trapping) and are weaker traps as compared to a single vacancy. It is, thus, concluded that the strong attraction to dislocation lines can contribute to the nucleation of He clusters in the temperature range which already excludes He self-trapping.

Ab initio study of interaction of helium with edge and screw dislocations in tungsten

International Nuclear Information System (INIS)

Bakaev, Alexander; Terentyev, Dmitry; Grigorev, Petr; Posselt, Matthias; Zhurkin, Evgeny E.

2017-01-01

Highlights: • Both screw (SD) and edge dislocations (ED) offer trapping sites for He in tungsten. • He atom is attracted to SD and ED with the interaction energy of ~1.3 and ~3.0 eV, respectively. • The attraction of He to dislocations can contribute to the nucleation of He clusters at high T. - Abstract: The interaction of a single He atom with edge and screw dislocations in tungsten has been studied using ab initio calculations. It was revealed that He is strongly attracted to the core of both dislocations with the interaction energy of −1.3 and −3.0 eV for screw and edge dislocations, respectively, which corresponds to the detrapping temperature in thermal desorption spectroscopy experiments of about 500 K and 1050 K, respectively. The lowest energy positions for He around the dislocation cores are identified and the atomic structures are rationalized on the basis of elasticity theory considerations. Both types of dislocations exhibit a higher binding energy for He as compared to the He-He binding (known as self-trapping) and are weaker traps as compared to a single vacancy. It is, thus, concluded that the strong attraction to dislocation lines can contribute to the nucleation of He clusters in the temperature range which already excludes He self-trapping.

Application of nonequilibrium quantum statistical mechanics to homogeneous nucleation

International Nuclear Information System (INIS)

Larson, A.R.; Cantrell, C.D.

1978-01-01

The master equation for cluster growth and evaporation is derived from many-body quantum mechanics and from a modified version of quantum damping theory used in laser physics. For application to nucleation theory, the quantum damping theory has been generalized to include system and reservoir states that are not separate entities. Formulae for rate constants are obtained. Solutions of the master equation yield equations of state and system-averaged quantities recognized as thermodynamic variables. Formulae for Helmholtz free energies of clusters in a Debye approximation are derived. Coexistence-line equations for pressure volume, and number of clusters are obtained from equations-of-state analysis. Coexistence-line and surface-tension data are used to obtain values of parameters for the Debye approximation. These data are employed in calculating both the nucleation current in diffusion cloud chamber experiments and the onset of condensation in expansion nozzle experiments. Theoretical and experimental results are similar for both cloud-chamber and nozzle experiments, which measure water

A simulation study of homogeneous ice nucleation in supercooled salty water

Science.gov (United States)

Soria, Guiomar D.; Espinosa, Jorge R.; Ramirez, Jorge; Valeriani, Chantal; Vega, Carlos; Sanz, Eduardo

2018-06-01

We use computer simulations to investigate the effect of salt on homogeneous ice nucleation. The melting point of the employed solution model was obtained both by direct coexistence simulations and by thermodynamic integration from previous calculations of the water chemical potential. Using a seeding approach, in which we simulate ice seeds embedded in a supercooled aqueous solution, we compute the nucleation rate as a function of temperature for a 1.85 NaCl mol per water kilogram solution at 1 bar. To improve the accuracy and reliability of our calculations, we combine seeding with the direct computation of the ice-solution interfacial free energy at coexistence using the Mold Integration method. We compare the results with previous simulation work on pure water to understand the effect caused by the solute. The model captures the experimental trend that the nucleation rate at a given supercooling decreases when adding salt. Despite the fact that the thermodynamic driving force for ice nucleation is higher for salty water for a given supercooling, the nucleation rate slows down with salt due to a significant increase of the ice-fluid interfacial free energy. The salty water model predicts an ice nucleation rate that is in good agreement with experimental measurements, bringing confidence in the predictive ability of the model. We expect that the combination of state-of-the-art simulation methods here employed to study ice nucleation from solution will be of much use in forthcoming numerical investigations of crystallization in mixtures.

Diamond Nucleation Using Polyethene

Science.gov (United States)

Morell, Gerardo (Inventor); Makarov, Vladimir (Inventor); Varshney, Deepak (Inventor); Weiner, Brad (Inventor)

2013-01-01

The invention presents a simple, non-destructive and non-abrasive method of diamond nucleation using polyethene. It particularly describes the nucleation of diamond on an electrically viable substrate surface using polyethene via chemical vapor deposition (CVD) technique in a gaseous environment.

Nucleation phenomena in protein folding: the modulating role of protein sequence

International Nuclear Information System (INIS)

Travasso, Rui D M; FaIsca, Patricia F N; Gama, Margarida M Telo da

2007-01-01

For the vast majority of naturally occurring, small, single-domain proteins, folding is often described as a two-state process that lacks detectable intermediates. This observation has often been rationalized on the basis of a nucleation mechanism for protein folding whose basic premise is the idea that, after completion of a specific set of contacts forming the so-called folding nucleus, the native state is achieved promptly. Here we propose a methodology to identify folding nuclei in small lattice polymers and apply it to the study of protein molecules with a chain length of N = 48. To investigate the extent to which protein topology is a robust determinant of the nucleation mechanism, we compare the nucleation scenario of a native-centric model with that of a sequence-specific model sharing the same native fold. To evaluate the impact of the sequence's finer details in the nucleation mechanism, we consider the folding of two non-homologous sequences. We conclude that, in a sequence-specific model, the folding nucleus is, to some extent, formed by the most stable contacts in the protein and that the less stable linkages in the folding nucleus are solely determined by the fold's topology. We have also found that, independently of the protein sequence, the folding nucleus performs the same 'topological' function. This unifying feature of the nucleation mechanism results from the residues forming the folding nucleus being distributed along the protein chain in a similar and well-defined manner that is determined by the fold's topological features

Signatures of a Nonthermal Metastable State in Copropagating Quantum Hall Edge Channels

Science.gov (United States)

Itoh, Kosuke; Nakazawa, Ryo; Ota, Tomoaki; Hashisaka, Masayuki; Muraki, Koji; Fujisawa, Toshimasa

2018-05-01

A Tomonaga-Luttinger (TL) liquid is known as an integrable system, in which a nonequilibrium many-body state survives without relaxing to a thermalized state. This intriguing characteristic is tested experimentally in copropagating quantum Hall edge channels at bulk filling factor ν =2 . The unidirectional transport allows us to investigate the time evolution by measuring the spatial evolution of the electronic states. The initial state is prepared with a biased quantum point contact, and its spatial evolution is measured with a quantum-dot energy spectrometer. We find strong evidence for a nonthermal metastable state in agreement with the TL theory before the system relaxes to thermal equilibrium with coupling to the environment.

Probabilistic approach to lysozyme crystal nucleation kinetics.

Science.gov (United States)

Dimitrov, Ivaylo L; Hodzhaoglu, Feyzim V; Koleva, Dobryana P

2015-09-01

Nucleation of lysozyme crystals in quiescent solutions at a regime of progressive nucleation is investigated under an optical microscope at conditions of constant supersaturation. A method based on the stochastic nature of crystal nucleation and using discrete time sampling of small solution volumes for the presence or absence of detectable crystals is developed. It allows probabilities for crystal detection to be experimentally estimated. One hundred single samplings were used for each probability determination for 18 time intervals and six lysozyme concentrations. Fitting of a particular probability function to experimentally obtained data made possible the direct evaluation of stationary rates for lysozyme crystal nucleation, the time for growth of supernuclei to a detectable size and probability distribution of nucleation times. Obtained stationary nucleation rates were then used for the calculation of other nucleation parameters, such as the kinetic nucleation factor, nucleus size, work for nucleus formation and effective specific surface energy of the nucleus. The experimental method itself is simple and adaptable and can be used for crystal nucleation studies of arbitrary soluble substances with known solubility at particular solution conditions.

Void nucleation at heterogeneities

International Nuclear Information System (INIS)

Seyyedi, S.A.; Hadji-Mirzai, M.; Russell, K.C.

The energetics and kinetics of void nucleation at dislocations and interfaces are analyzed. These are potential void nucleation sites only when they are not point defect sinks. Both kinds of site are found to be excellent catalysts in the presence of inert gas

The use of bulk states to accelerate the band edge state calculation of a semiconductor quantum dot

International Nuclear Information System (INIS)

Voemel, Christof; Tomov, Stanimire Z.; Wang, Lin-Wang; Marques, Osni A.; Dongarra, Jack J.

2007-01-01

We present a new technique to accelerate the convergence of the folded spectrum method in empirical pseudopotential band edge state calculations for colloidal quantum dots. We use bulk band states of the materials constituent of the quantum dot to construct initial vectors and a preconditioner. We apply these to accelerate the convergence of the folded spectrum method for the interior states at the top of the valence and the bottom of the conduction band. For large CdSe quantum dots, the number of iteration steps until convergence decreases by about a factor of 4 compared to previous calculations

Ice nucleation properties of mineral dusts

OpenAIRE

Steinke, Isabelle

2013-01-01

Ice nucleation in clouds has a significant impact on the global hydrological cycle as well as on the radiative budget of the Earth. The AIDA cloud chamber was used to investigate the ice nucleation efficiency of various atmospherically relevant mineral dusts. From experiments with Arizona Test Dust (ATD) a humidity and temperature dependent ice nucleation active surface site density parameterization was developed to describe deposition nucleation at temperatures above 220 K. Based...

Using rheometry for determining nucleation density in colored system containing a nucleation agent

NARCIS (Netherlands)

Ma, Z.; Steenbakkers, R.J.A.; Giboz, J.; Peters, G.W.M.

2011-01-01

A new suspension-based rheological method was applied to study experimentally the crystallization of a nucleating agent (NA) filled isotactic polypropylene. This method allows for determination of point-nucleation densities where other methods fail. For example, optical microscopy can fail because

Unidirectional edge states in topological honeycomb-lattice membrane photonic crystals.

Science.gov (United States)

Anderson, P Duke; Subramania, Ganapathi

2017-09-18

Photonic analogs of electronic systems with topologically non-trivial behavior such as unidirectional scatter-free propagation has tremendous potential for transforming photonic systems. Like in electronics topological behavior can be observed in photonics for systems either preserving time-reversal (TR) symmetry or explicitly breaking it. TR symmetry breaking requires magneto-optic photonics crystals (PC) or generation of synthetic gauge fields. For on-chip photonics that operate at optical frequencies both are quite challenging because of poor magneto-optic response of materials or substantial nanofabrication challenges in generating synthetic gauge fields. A recent work by Ma, et al. [Phys. Rev. Lett.114, 223901 (2015)] based on preserving pseudo TR symmetry offers a promising design scheme for observing unidirectional edge states in a modified honeycomb photonic crystal (PC) lattice of circular rods that offers encouraging alternatives. Here we propose through bandstructure calculations the inverse system of modified honeycomb PC of circular holes in a dielectric membrane which is more attractive from fabrication standpoint for on-chip applications. We observe trivial and non-trivial bandgaps as well as unidirectional edge states of opposite helicity propagating in opposite directions at the interface of a trivial and non-trivial PC structures. Around 1550nm operating wavelength ~55nm of bandwidth is possible for practicable values of design parameters (lattice constant, hole radii, membrane thickness, scaling factor etc.) and robust to reasonable variations in those parameters.

Thermodynamic and Dynamic Aspects of Ice Nucleation

Science.gov (United States)

Barahona, Donifan

2018-01-01

It is known that ice nucleating particles (INP) immersed within supercooled droplets promote the formation of ice. Common theoretical models used to represent this process assume that the immersed particle lowers the work of ice nucleation without significantly affecting the dynamics of water in the vicinity of the particle. This is contrary to evidence showing that immersed surfaces significantly affect the viscosity and diffusivity of vicinal water. To study how this may affect ice formation this work introduces a model linking the ice nucleation rate to the modification of the dynamics and thermodynamics of vicinal water by immersed particles. It is shown that INP that significantly reduce the work of ice nucleation also pose strong limitations to the growth of the nascent ice germs. This leads to the onset of a new ice nucleation regime, called spinodal ice nucleation, where the dynamics of ice germ growth instead of the ice germ size determines the nucleation rate. Nucleation in this regime is characterized by an enhanced sensitivity to particle area and cooling rate. Comparison of the predicted ice nucleation rate against experimental measurements for a diverse set of species relevant to cloud formation suggests that spinodal ice nucleation may be common in nature.

Homogeneous ice nucleation from aqueous inorganic/organic particles representative of biomass burning: water activity, freezing temperatures, nucleation rates.

Science.gov (United States)

Knopf, Daniel A; Rigg, Yannick J

2011-02-10

Homogeneous ice nucleation plays an important role in the formation of cirrus clouds with subsequent effects on the global radiative budget. Here we report on homogeneous ice nucleation temperatures and corresponding nucleation rate coefficients of aqueous droplets serving as surrogates of biomass burning aerosol. Micrometer-sized (NH(4))(2)SO(4)/levoglucosan droplets with mass ratios of 10:1, 1:1, 1:5, and 1:10 and aqueous multicomponent organic droplets with and without (NH(4))(2)SO(4) under typical tropospheric temperatures and relative humidities are investigated experimentally using a droplet conditioning and ice nucleation apparatus coupled to an optical microscope with image analysis. Homogeneous freezing was determined as a function of temperature and water activity, a(w), which was set at droplet preparation conditions. The ice nucleation data indicate that minor addition of (NH(4))(2)SO(4) to the aqueous organic droplets renders the temperature dependency of water activity negligible in contrast to the case of aqueous organic solution droplets. The mean homogeneous ice nucleation rate coefficient derived from 8 different aqueous droplet compositions with average diameters of ∼60 μm for temperatures as low as 195 K and a(w) of 0.82-1 is 2.18 × 10(6) cm(-3) s(-1). The experimentally derived freezing temperatures and homogeneous ice nucleation rate coefficients are in agreement with predictions of the water activity-based homogeneous ice nucleation theory when taking predictive uncertainties into account. However, the presented ice nucleation data indicate that the water activity-based homogeneous ice nucleation theory overpredicts the freezing temperatures by up to 3 K and corresponding ice nucleation rate coefficients by up to ∼2 orders of magnitude. A shift of 0.01 in a(w), which is well within the uncertainty of typical field and laboratory relative humidity measurements, brings experimental and predicted freezing temperatures and homogeneous ice

Nucleation in Polymers and Soft Matter

Science.gov (United States)

Xu, Xiaofei; Ting, Christina L.; Kusaka, Isamu; Wang, Zhen-Gang

2014-04-01

Nucleation is a ubiquitous phenomenon in many physical, chemical, and biological processes. In this review, we describe recent progress on the theoretical study of nucleation in polymeric fluids and soft matter, including binary mixtures (polymer blends, polymers in poor solvents, compressible polymer-small molecule mixtures), block copolymer melts, and lipid membranes. We discuss the methodological development for studying nucleation as well as novel insights and new physics obtained in the study of the nucleation behavior in these systems.

Effect of wetting on nucleation and growth of D2 in confinement

Science.gov (United States)

Zepeda-Ruiz, L. A.; Sadigh, B.; Shin, S. J.; Kozioziemski, B. J.; Chernov, A. A.

2018-04-01

We have performed a computational study to determine how the wetting of liquid deuterium to the walls of the material influences nucleation. We present the development of a pair-wise interatomic potential that includes zero-point motion of molecular deuterium. Deuterium is used in this study because of its importance to inertial confinement fusion and the potential to generate a superfluid state if the solidification can be suppressed. Our simulations show that wetting dominates undercooling compared to the pore geometries. We observe a transition from heterogeneous nucleation at the confining wall to homogeneous nucleation at the bulk of the liquid (and intermediate cases) as the interaction with the confining wall changes from perfect wetting to non-wetting. When nucleation is heterogeneous, the temperature needed for solidification changes by 4 K with decreasing deuterium-wall interaction, but it remains independent (and equal to the one from bulk samples) when homogeneous nucleation dominates. We find that growth and quality of the resulting microstructure also depends on the magnitude of liquid deuterium-wall interaction strength.

Glassy aerosols with a range of compositions nucleate ice heterogeneously at cirrus temperatures

Directory of Open Access Journals (Sweden)

T. W. Wilson

2012-09-01

Full Text Available Atmospheric secondary organic aerosol (SOA is likely to exist in a semi-solid or glassy state, particularly at low temperatures and humidities. Previously, it has been shown that glassy aqueous citric acid aerosol is able to nucleate ice heterogeneously under conditions relevant to cirrus in the tropical tropopause layer (TTL. In this study we test if glassy aerosol distributions with a range of chemical compositions heterogeneously nucleate ice under cirrus conditions. Three single component aqueous solution aerosols (raffinose, 4-hydroxy-3-methoxy-DL-mandelic acid (HMMA and levoglucosan and one multi component aqueous solution aerosol (raffinose mixed with five dicarboxylic acids and ammonium sulphate were studied in both the liquid and glassy states at a large cloud simulation chamber. The investigated organic compounds have similar functionality to oxidised organic material found in atmospheric aerosol and have estimated temperature/humidity induced glass transition thresholds that fall within the range predicted for atmospheric SOA. A small fraction of aerosol particles of all compositions were found to nucleate ice heterogeneously in the deposition mode at temperatures relevant to the TTL (<200 K. Raffinose and HMMA, which form glasses at higher temperatures, nucleated ice heterogeneously at temperatures as high as 214.6 and 218.5 K respectively. We present the calculated ice active surface site density, n_s, of the aerosols tested here and also of glassy citric acid aerosol as a function of relative humidity with respect to ice (RH_i. We also propose a parameterisation which can be used to estimate heterogeneous ice nucleation by glassy aerosol for use in cirrus cloud models up to ~220 K. Finally, we show that heterogeneous nucleation by glassy aerosol may compete with ice nucleation on mineral dust particles in mid-latitudes cirrus.

A dynamical theory of nucleation

Science.gov (United States)

Lutsko, James F.

2013-05-01

A dynamical theory of nucleation based on fluctuating hydrodynamics is described. It is developed in detail for the case of diffusion-limited nucleation appropriate to colloids and macro-molecules in solution. By incorporating fluctuations, realistic fluid-transport and realistic free energy models the theory is able to give a unified treatment of both the pre-critical development of fluctuations leading to a critical cluster as well as of post-critical growth. Standard results from classical nucleation theory are shown to follow in the weak noise limit while the generality of the theory allows for many extensions including the description of very high supersaturations (small clusters), multiple order parameters and strong-noise effects to name a few. The theory is applied to homogeneous and heterogeneous nucleation of a model globular protein in a confined volume and it is found that nucleation depends critically on the existence of long-wavelength, small-amplitude density fluctuations.

Direct Measurements of Island Growth and Step-Edge Barriers in Colloidal Epitaxy

KAUST Repository

Ganapathy, R.

2010-01-21

Epitaxial growth, a bottom-up self-assembly process for creating surface nano- and microstructures, has been extensively studied in the context of atoms. This process, however, is also a promising route to self-assembly of nanometer- and micrometer-scale particles into microstructures that have numerous technological applications. To determine whether atomic epitaxial growth laws are applicable to the epitaxy of larger particles with attractive interactions, we investigated the nucleation and growth dynamics of colloidal crystal films with single-particle resolution. We show quantitatively that colloidal epitaxy obeys the same two-dimensional island nucleation and growth laws that govern atomic epitaxy. However, we found that in colloidal epitaxy, step-edge and corner barriers that are responsible for film morphology have a diffusive origin. This diffusive mechanism suggests new routes toward controlling film morphology during epitaxy.

Gravitationally compact objects as nucleation sites for first-order vacuum phase transitions

International Nuclear Information System (INIS)

Samuel, D.A.; Hiscock, W.A.

1992-01-01

A characteristic of first-order phase transitions is their ability to be initiated by nucleation sites. In this paper we consider the role that gravitationally compact objects may play as nucleation sites for first-order phase transitions within quantum fields. As the presence of nucleation sites may prevent the onset of supercooling, the existence of nucleation sites for phase transitions within quantum fields may play an important role in some inflationary models of the Universe, in which the Universe is required to exist in a supercooled state for a period of time. In this paper we calculate the Euclidean action for an O(3) bubble nucleating about a gravitationally compact object, taken to be a boson star for simplicity. The gravitational field of the boson star is taken to be a small perturbation on flat space, and the O(3) action is calculated to linear order as a perturbation on the O(4) action. The Euclidean bubble profile is found by solving the (Higgs) scalar field equation numerically; the thin-wall approximation is not used. The gravitationally compact objects are found to have the effect of reducing the Euclidean action of the nucleating bubble, as compared to the Euclidean action for the bubble in flat spacetime. The effect is strongest when the size of the gravitationally compact object is comparable to the size of the nucleating bubble. Further, the size of the decrease in action increases as the nucleating ''star'' is made more gravitationally compact. Thus, gravitationally compact objects may play the role of nucleation sites. However, their importance to the process of false-vacuum decay is strongly dependent upon their number density within the Universe

Nucleate pool-boiling heat transfer - I. Review of parametric effects of boiling surface

International Nuclear Information System (INIS)

Pioro, I.L.; Rohsenow, W.; Doerffer, S.S.

2004-01-01

The objective of this paper is to assess the state-of-the-art of heat transfer in nucleate pool-boiling. Therefore, the paper consists of two parts: part I reviews and examines the effects of major boiling surface parameters affecting nucleate-boiling heat transfer, and part II reviews and examines the existing prediction methods to calculate the nucleate pool-boiling heat transfer coefficient (HTC). A literature review of the parametric trends points out that the major parameters affecting the HTC under nucleate pool-boiling conditions are heat flux, saturation pressure, and thermophysical properties of a working fluid. Therefore, these effects on the HTC under nucleate pool-boiling conditions have been the most investigated and are quite well established. On the other hand, the effects of surface characteristics such as thermophysical properties of the material, dimensions, thickness, surface finish, microstructure, etc., still cannot be quantified, and further investigations are needed. Particular attention has to be paid to the characteristics of boiling surfaces. (author)

A classical view on nonclassical nucleation

NARCIS (Netherlands)

Smeets, P.J.M.; Finney, A.R.; Habraken, W.J.E.M.; Nudelman, F.; Friedrich, H.; Laven, J.; De Yoreo, J.J.; Rodger, P.M.; Sommerdijk, N.A.J.M.

2017-01-01

Understanding and controlling nucleation is important for many crystallization applications. Calcium carbonate (CaCO3) is often used as a model system to investigate nucleation mechanisms. Despite its great importance in geology, biology, and many industrial applications, CaCO3 nucleation is still a

Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations.

Science.gov (United States)

Sosso, Gabriele C; Chen, Ji; Cox, Stephen J; Fitzner, Martin; Pedevilla, Philipp; Zen, Andrea; Michaelides, Angelos

2016-06-22

The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing an important role in areas such as climate change and the production of drugs. As the early stages of nucleation involve exceedingly small time and length scales, atomistic computer simulations can provide unique insights into the microscopic aspects of crystallization. In this review, we take stock of the numerous molecular dynamics simulations that, in the past few decades, have unraveled crucial aspects of crystal nucleation in liquids. We put into context the theoretical framework of classical nucleation theory and the state-of-the-art computational methods by reviewing simulations of such processes as ice nucleation and the crystallization of molecules in solutions. We shall see that molecular dynamics simulations have provided key insights into diverse nucleation scenarios, ranging from colloidal particles to natural gas hydrates, and that, as a result, the general applicability of classical nucleation theory has been repeatedly called into question. We have attempted to identify the most pressing open questions in the field. We believe that, by improving (i) existing interatomic potentials and (ii) currently available enhanced sampling methods, the community can move toward accurate investigations of realistic systems of practical interest, thus bringing simulations a step closer to experiments.

The effect of spin-orbit coupling in band structure and edge states of bilayer graphene

Energy Technology Data Exchange (ETDEWEB)

Sahdan, Muhammad Fauzi; Darma, Yudi, E-mail: yudi@fi.itb.ac.id [Department of Physics, InstitutTeknologi Bandung, Jalan Ganesa 10, Bandung 40132 (Indonesia)

2015-04-16

Topological insulators are predicted to be useful ranging from spintronics to quantum computation. Graphene was first predicted to be the precursor of topological insulator by Kane-Mele. They developed a Hamiltonian model to describe the gap opening in graphene. In this work, we investigate the band structure of bilayer grapheme and also its edge states by using this model with analytical approach. The results of our calculation show that the gap opening occurs at K and K’ point in bilayer graphene.In addition, a pair of gapless edge modes occurs both in the zigzag and arm-chair configurations are no longer exist. There are gap created at the edge even though thery are very small.

Even–odd effect on the edge states for zigzag phosphorene nanoribbons under a perpendicular electric field

International Nuclear Information System (INIS)

Zhou, Benliang; Zhou, Guanghui; Zhou, Benhu; Zhou, Xiaoying

2017-01-01

We study the variation of electronic property for zigzag-edge phosphorene nanoribbons (ZPNRs) under a perpendicular electric field (PEF). Using the tight-binding Hamiltonian combined with the surface lattice Green’s function (GF) approach, we show that the response of edge states to PEF for a N -ZPNR with even- or odd- N (number of zigzag chains) is qualitatively different. The field opens a gap between two edge bands near the Fermi energy for even- N ribbons, but for odd- N ones where the two edge bands are always nearly degenerated. This difference is originally from that the Stark-effect-induced energies at the upper and lower edges for even- and odd- N ZPNRs are different due to the peculiar lattice structure of phosphorene. In consequence, the electronic densities are more localized at the edges driven by the field for even- N ZPNRs but not for odd- N ones. This even–odd effect is also reflected in conductance, which indicates that the odd- N ZPNRs may be more suitable for the usage of field-effect transistor. (paper)

Nucleation and growth of copper phthalocyanine aggregates deposited from solution on planar surfaces

Energy Technology Data Exchange (ETDEWEB)

Ghani, Fatemeh [Department of Theory & Bio-Systems, Max Planck Institute of Colloids and Interfaces, Am Mühlenberg 1 Golm, 14476 Potsdam (Germany); Gojzewski, Hubert, E-mail: hubert.gojzewski@put.poznan.pl [Department of Theory & Bio-Systems, Max Planck Institute of Colloids and Interfaces, Am Mühlenberg 1 Golm, 14476 Potsdam (Germany); Institute of Physics, Poznan University of Technology, Piotrowo 3, 60-965 Poznan (Poland); Riegler, Hans [Department of Theory & Bio-Systems, Max Planck Institute of Colloids and Interfaces, Am Mühlenberg 1 Golm, 14476 Potsdam (Germany)

2015-10-01

Graphical abstract: - Highlights: • Copper phthalocyanine deposited on planar surfaces by 3 solution process methods. • Aggregate morphology examined for coverage extending over 3 orders of magnitude. • Morphologies vary from small individual domains to mesh-like multilayers. • Nucleation and growth model explains the observed deposit morphologies. - Abstract: Copper phthalocyanine (CuPc) dissolved in trifluoroacetic acid (TFA) is deposited on solid SiO{sub 2} surfaces by solvent evaporation. The deposited CuPc aggregates are investigated by atomic force microscopy (AFM). The CuPc deposits were prepared by spin casting, dip coating, and spray deposition. Depending on the amount of deposited CuPc the aggregate morphology ranges from small individual domains to mesh-like multilayers. Each domain/layer consists of many parallel stacks of CuPc molecules with the square, plate-like molecules piled face-wise within each stack. The parallel stacks are attached sideways (i.e., edgewise attachment molecularly) to the substrate forming “nanoribbons” with uniform thickness of about 1 nm and varying width. The thickness reflects the length of a molecular edge, the width the number of stacks. A nucleation and growth model is presented that explains the observed aggregate and multilayer morphologies as result of the combination of nucleation, transport processes and a consequence of the anisotropic intermolecular interactions due to the shape of the CuPc molecule.

Nucleation barrier reconstruction via the seeding method in a lattice model with competing nucleation pathways.

Science.gov (United States)

Lifanov, Yuri; Vorselaars, Bart; Quigley, David

2016-12-07

We study a three-species analogue of the Potts lattice gas model of nucleation from solution in a regime where partially disordered solute is a viable thermodynamic phase. Using a multicanonical sampling protocol, we compute phase diagrams for the system, from which we determine a parameter regime where the partially disordered phase is metastable almost everywhere in the temperature-fugacity plane. The resulting model shows non-trivial nucleation and growth behaviour, which we examine via multidimensional free energy calculations. We consider the applicability of the model in capturing the multi-stage nucleation mechanisms of polymorphic biominerals (e.g., CaCO 3 ). We then quantitatively explore the kinetics of nucleation in our model using the increasingly popular "seeding" method. We compare the resulting free energy barrier heights to those obtained via explicit free energy calculations over a wide range of temperatures and fugacities, carefully considering the propagation of statistical error. We find that the ability of the "seeding" method to reproduce accurate free energy barriers is dependent on the degree of supersaturation, and severely limited by the use of a nucleation driving force Δμ computed for bulk phases. We discuss possible reasons for this in terms of underlying kinetic assumptions, and those of classical nucleation theory.

Chemically assisted crack nucleation in zircaloy

International Nuclear Information System (INIS)

Williford, R.E.

1985-01-01

Stress corrosion cracking models (proposed to explain fuel rod failures) generally address crack propagation and cladding rupture, but frequently neglect the necessary nucleation stage for microcracks small enough to violate fracture mechanics continuum requirements. Intergranular microcrack nucleation was modeled with diffusion-controlled grain-boundary cavitation concepts, including the effects of metal embrittlement by iodine species. Computed microcrack nucleation times and strains agree with experimental observation, but the predicted grain-boundary cavities are so small that detection may be difficult. Without a protective oxide film intergranular microcracks can nucleate within 30 s at even low stresses when the embrittler concentration exceeds a threshold value. Indications were found that intergranular microcrack nucleation may be caused by combined corrosive and embrittlement phenomena. (orig.)

A classical density functional investigation of nucleation

International Nuclear Information System (INIS)

Ghosh, Satinath; Ghosh, Swapan K.

2009-01-01

Study of nucleation and growth phenomena in condensation is of prime importance in various applications such as crystal growth, nanoparticle synthesis, pattern formation etc. The knowledge of nucleation barrier in condensation is necessary to control the nucleation kinetics, size of the nanoparticles etc. Classical nucleation theory (CNT) assumes the density of the drop as bulk density irrespective of the size of the drop and overestimates the nucleation barrier. Here we are interested in solving the problem analytically using density functional theory (DFT) with square gradient approximation along the lines of Cahn and Hilliard. Nucleation barrier and density profile obtained in this work are consistent with other works based on nonclassical theory. (author)

Ge-on-Si films obtained by epitaxial growing: edge dislocations and their participation in plastic relaxation

International Nuclear Information System (INIS)

Bolkhovityanov, Yu B; Sokolov, L V

2012-01-01

Pure edge 90° misfit dislocations (MDs) are the most effective linear defects that combine the substrate and the film with different lattice parameters. A system consisting of a nonstressed film and a substrate approaches the perfect case in terms of the structural transition from one lattice parameter to the other if imperfections in the form of an ordered network of edge MDs are located exclusively at the interface, while threading dislocations are practically absent. The path to this perfect case goes through studying the possibilities of creating such an ordered network of edge MDs. The mechanism of formation of edge MDs proposed previously by Kvam et al (1990 J. Mater. Res. 5 1900) is discussed. This mechanism involves induced formation of a complementary pair of 60° MDs whose coalescence at the interface creates an edge MD. Some publications are presented, which demonstrate on the basis of experimental data that this mechanism under certain conditions can be the basic mechanism responsible for plastic relaxation of Ge-on-Si films. A cardinal method for decreasing the number of defects at the initial stages of growth of Ge/Si heterosystems is a set of procedures that allow a specified number of MDs to be inserted into the stressed film earlier than conditions of spontaneous nucleation of MDs from the film surface in the 2D–3D transition occur. When the low-temperature/high-temperature strategy of growth is used, the low-temperature GeSi seed layer tuned with respect to the growth temperature, composition and thickness can serve as a source of 60° dislocations, which facilitate earlier formation of edge MDs at the initial stage of plastic relaxation of the GeSi or Ge main layer. Results of some recent publications that report reaching high structural perfection of thin (∼1 µm and less) Ge-on-Si films are discussed. The proposed explanation of these results is based on postulates of controlled insertion of MDs and formation of edge MDs by the model of

Freezing nucleation apparatus puts new slant on study of biological ice nucleators in precipitation

Science.gov (United States)

Stopelli, E.; Conen, F.; Zimmermann, L.; Alewell, C.; Morris, C. E.

2014-01-01

For decades, drop-freezing instruments have contributed to a better understanding of biological ice nucleation and its likely implications for cloud and precipitation development. Yet, current instruments have limitations. Drops analysed on a cold stage are subject to evaporation and potential contamination. The use of closed tubes provides a partial solution to these problems, but freezing events are still difficult to be clearly detected. Here, we present a new apparatus where freezing in closed tubes is detected automatically by a change in light transmission upon ice development, caused by the formation of air bubbles and crystal facets that scatter light. Risks of contamination and introduction of biases linked to detecting the freezing temperature of a sample are then minimized. To illustrate the performance of the new apparatus we show initial results of two assays with snow samples. In one, we repeatedly analysed the sample (208 tubes) over the course of a month with storage at +4 °C, during which evidence for biological ice nucleation activity emerged through an increase in the number of ice nucleators active around -4 °C. In the second assay, we indicate the possibility of increasingly isolating a single ice nucleator from a precipitation sample, potentially determining the nature of a particle responsible for a nucleation activity measured directly in the sample. These two seminal approaches highlight the relevance of this handy apparatus for providing new points of view in biological ice nucleation research.

Pseudo-time-reversal symmetry and topological edge states in two-dimensional acoustic crystals

KAUST Repository

Mei, Jun

2016-09-02

We propose a simple two-dimensional acoustic crystal to realize topologically protected edge states for acoustic waves. The acoustic crystal is composed of a triangular array of core-shell cylinders embedded in a water host. By utilizing the point group symmetry of two doubly degenerate eigenstates at the Î

Pseudo-time-reversal symmetry and topological edge states in two-dimensional acoustic crystals

KAUST Repository

Mei, Jun; Chen, Zeguo; Wu, Ying

2016-01-01

We propose a simple two-dimensional acoustic crystal to realize topologically protected edge states for acoustic waves. The acoustic crystal is composed of a triangular array of core-shell cylinders embedded in a water host. By utilizing the point group symmetry of two doubly degenerate eigenstates at the Î

Fractionalizing Majorana Fermions: Non-Abelian Statistics on the Edges of Abelian Quantum Hall States

Directory of Open Access Journals (Sweden)

Netanel H. Lindner

2012-10-01

Full Text Available We study the non-Abelian statistics characterizing systems where counterpropagating gapless modes on the edges of fractional quantum Hall states are gapped by proximity coupling to superconductors and ferromagnets. The most transparent example is that of a fractional quantum spin Hall state, in which electrons of one spin direction occupy a fractional quantum Hall state of ν=1/m, while electrons of the opposite spin occupy a similar state with ν=-1/m. However, we also propose other examples of such systems, which are easier to realize experimentally. We find that each interface between a region on the edge coupled to a superconductor and a region coupled to a ferromagnet corresponds to a non-Abelian anyon of quantum dimension sqrt[2m]. We calculate the unitary transformations that are associated with the braiding of these anyons, and we show that they are able to realize a richer set of non-Abelian representations of the braid group than the set realized by non-Abelian anyons based on Majorana fermions. We carry out this calculation both explicitly and by applying general considerations. Finally, we show that topological manipulations with these anyons cannot realize universal quantum computation.

Amplitude-dependent topological edge states in nonlinear phononic lattices

Science.gov (United States)

Pal, Raj Kumar; Vila, Javier; Leamy, Michael; Ruzzene, Massimo

2018-03-01

This work investigates the effect of nonlinearities on topologically protected edge states in one- and two-dimensional phononic lattices. We first show that localized modes arise at the interface between two spring-mass chains that are inverted copies of each other. Explicit expressions derived for the frequencies of the localized modes guide the study of the effect of cubic nonlinearities on the resonant characteristics of the interface, which are shown to be described by a Duffing-like equation. Nonlinearities produce amplitude-dependent frequency shifts, which in the case of a softening nonlinearity cause the localized mode to migrate to the bulk spectrum. The case of a hexagonal lattice implementing a phononic analog of a crystal exhibiting the quantum spin Hall effect is also investigated in the presence of weakly nonlinear cubic springs. An asymptotic analysis provides estimates of the amplitude dependence of the localized modes, while numerical simulations illustrate how the lattice response transitions from bulk-to-edge mode-dominated by varying the excitation amplitude. In contrast with the interface mode of the first example studies, this occurs both for hardening and softening springs. The results of this study provide a theoretical framework for the investigation of nonlinear effects that induce and control topologically protected wave modes through nonlinear interactions and amplitude tuning.

Circularly polarized near-field optical mapping of spin-resolved quantum Hall chiral edge states.

Science.gov (United States)

Mamyouda, Syuhei; Ito, Hironori; Shibata, Yusuke; Kashiwaya, Satoshi; Yamaguchi, Masumi; Akazaki, Tatsushi; Tamura, Hiroyuki; Ootuka, Youiti; Nomura, Shintaro

2015-04-08

We have successfully developed a circularly polarized near-field scanning optical microscope (NSOM) that enables us to irradiate circularly polarized light with spatial resolution below the diffraction limit. As a demonstration, we perform real-space mapping of the quantum Hall chiral edge states near the edge of a Hall-bar structure by injecting spin polarized electrons optically at low temperature. The obtained real-space mappings show that spin-polarized electrons are injected optically to the two-dimensional electron layer. Our general method to locally inject spins using a circularly polarized NSOM should be broadly applicable to characterize a variety of nanomaterials and nanostructures.

Interaction of the nucleation phenomena at adjacent sites in nucleate boiling

International Nuclear Information System (INIS)

Sultan, M.; Judd, R.L.

1983-01-01

The present investigation is an original study in nucleate pool boiling heat transfer combining theory and experiment in which water boiling at atmospheric pressure on a single copper surface at two different levels of heat and different levels of subcooling was studied. Cross spectral analysis of the signals generated by the emission of bubbles at adjacent nucleation sites was used to determine the relationship of the time elapsed between the start of bubble growth at the two neighbouring active sites with the distance separating them. The experimental results obtained indicated that for the lower level of heat flux at three different levels of subcooling, the elapsed time and distance were directly related. Theoretical predictions of a temperature disturbance propagating through the heating surface in the radial direction gave good agreement with the experimental findings, suggesting that this is the mechanism responsible for the activation of the surrounding nucleation sites

Cavitation in a metallic liquid: homogeneous nucleation and growth of nanovoids.

Science.gov (United States)

Cai, Y; Wu, H A; Luo, S N

2014-06-07

Large-scale molecular dynamics (MD) simulations are performed to investigate homogeneous nucleation and growth of nanovoids during cavitation in liquid Cu. We characterize in detail the atomistic cavitation processes by following the temporal evolution of cavities or voids, analyze the nucleation behavior with the mean first-passage time (MFPT) and survival probability (SP) methods, and discuss the results against classical nucleation theory (CNT), the Tolman equation for surface energy, independent calculation of surface tension via integrating the stress profiles, the Johnson-Mehl-Avrami (JMA) growth law, and the power law for nucleus size distributions. Cavitation in this representative metallic liquid is a high energy barrier Poisson processes, and the steady-state nucleation rates obtained from statistical runs with the MFPT and SP methods are in agreement. The MFPT method also yields the critical nucleus size and the Zeldovich factor. Fitting with the Tolman's equation to the MD simulations yields the surface energy of a planar interface (~0.9 J m⁻²) and the Tolman length (0.4-0.5 Å), and those values are in accord with those from integrating the stress profiles of a planar interface. Independent CNT predictions of the nucleation rate (10(33 - 34) s(-1) m(-3)) and critical size (3-4 Å in radius) are in agreement with the MFPT and SP results. The JMA law can reasonably describe the nucleation and growth process. The size distribution of subcritical nuclei appears to follow a power law with an exponent decreasing with increasing tension owing to coupled nucleation and growth, and that of the supercritical nuclei becomes flattened during further stress relaxation due to void coalescence.

Cavitation in a metallic liquid: Homogeneous nucleation and growth of nanovoids

International Nuclear Information System (INIS)

Cai, Y.; Wu, H. A.; Luo, S. N.

2014-01-01

Large-scale molecular dynamics (MD) simulations are performed to investigate homogeneous nucleation and growth of nanovoids during cavitation in liquid Cu. We characterize in detail the atomistic cavitation processes by following the temporal evolution of cavities or voids, analyze the nucleation behavior with the mean first-passage time (MFPT) and survival probability (SP) methods, and discuss the results against classical nucleation theory (CNT), the Tolman equation for surface energy, independent calculation of surface tension via integrating the stress profiles, the Johnson-Mehl-Avrami (JMA) growth law, and the power law for nucleus size distributions. Cavitation in this representative metallic liquid is a high energy barrier Poisson processes, and the steady-state nucleation rates obtained from statistical runs with the MFPT and SP methods are in agreement. The MFPT method also yields the critical nucleus size and the Zeldovich factor. Fitting with the Tolman's equation to the MD simulations yields the surface energy of a planar interface (∼0.9 J m −2 ) and the Tolman length (0.4–0.5 Å), and those values are in accord with those from integrating the stress profiles of a planar interface. Independent CNT predictions of the nucleation rate (10 33−34 s −1  m −3 ) and critical size (3–4 Å in radius) are in agreement with the MFPT and SP results. The JMA law can reasonably describe the nucleation and growth process. The size distribution of subcritical nuclei appears to follow a power law with an exponent decreasing with increasing tension owing to coupled nucleation and growth, and that of the supercritical nuclei becomes flattened during further stress relaxation due to void coalescence

Heterogeneous nucleation of calcium oxalate on native oxide surfaces

International Nuclear Information System (INIS)

Song, L.; Pattillo, M.J.; Graff, G.L.; Campbell, A.A.; Bunker, B.C.

1994-04-01

The aqueous deposition of calcium oxalate onto colloidal oxides has been studied as a model system for understanding heterogeneous nucleation processes of importance in biomimetic synthesis of ceramic thin films. Calcium oxalate nucleation has been monitored by measuring induction times for nucleation using Constant Composition techniques and by measuring nucleation densities on extended oxide surfaces using an atomic force microscope. Results show that the dependence of calcium oxalate nucleation on solution supersaturation fits the functional form predicted by classical nucleation theories. Anionic surfaces appear to promote nucleation better than cationic surfaces, lowering the effective energy barrier to heterogeneous nucleation

Nucleation behavior of glutathione polymorphs in water

International Nuclear Information System (INIS)

Chen, Zhi; Dang, Leping; Li, Shuai; Wei, Hongyuan

2013-01-01

Nucleation behavior of glutathione (GSH) polymorphs in water was investigated by experimental method combined with classical nucleation theory. The solubility of α and β forms GSH in water at different temperatures, and the nucleation induction period at various supersaturations and temperatures were determined experimentally. The results show that, in a certain range of supersaturation, the nucleation of β form predominates at relatively higher temperature, while α form will be obtained at lower temperature. The nucleation kinetics parameters of α and β form were then calculated. To understand the crucial role of temperature on crystal forms, “hypothetic” nucleation parameters of β form at 283.15 K were deduced based on extrapolation method. The results show that the interfacial tension, critical free energy, critical nucleus radius and nucleus number of α form are smaller than that of β form in the same condition at 283.15 K, which implies that α form nucleates easier than β form at low temperature. This work may be useful for the control and optimization of GSH crystallization process in industry

Interaction Heterogeneity can Favorably Impact Colloidal Crystal Nucleation

Science.gov (United States)

Jenkins, Ian C.; Crocker, John C.; Sinno, Talid

2017-10-01

Colloidal particles with short-ranged attractions, e.g., micron-scale spheres functionalized with single-stranded DNA oligomers, are susceptible to becoming trapped in disordered configurations even when a crystalline arrangement is the ground state. Moreover, for reasons that are not well understood, seemingly minor variations in the particle formulation can lead to dramatic changes in the crystallization outcome. We demonstrate, using a combination of equilibrium and nonequilibrium computer simulations, that interaction heterogeneity—variations in the energetic interactions among different particle pairs in the population—may favorably impact crystal nucleation. Specifically, interaction heterogeneity is found to lower the free energy barrier to nucleation via the formation of clusters comprised preferentially of strong-binding particle pairs. Moreover, gelation is inhibited by "spreading out over time" the nucleation process, resulting in a reduced density of stable nuclei, allowing each to grow unhindered and larger. Our results suggest a simple and robust approach for enhancing colloidal crystallization near the "sticky sphere" limit, and support the notion that differing extents of interaction heterogeneity arising from various particle functionalization protocols may contribute to the otherwise unexplained variations in crystallization outcomes reported in the literature.

Environmental induced renormalization effects in quantum Hall edge states due to 1/f noise and dissipation

International Nuclear Information System (INIS)

Braggio, A; Ferraro, D; Sassetti, M; Carrega, M; Magnoli, N

2012-01-01

We propose a general mechanism for the renormalization of the tunnelling exponents in edge states of the fractional quantum Hall effect. Mutual effects of the coupling with out-of-equilibrium 1/f noise and dissipation are considered for both the Laughlin sequence and the composite co- and counter-propagating edge states with Abelian or non-Abelian statistics. For states with counter-propagating modes, we demonstrate the robustness of the proposed mechanism in the so-called disorder-dominated phase. Prototypes of these states, such as ν = 2/3 and ν = 5/2, are discussed in detail, and the rich phenomenology induced by the presence of a noisy environment is presented. The proposed mechanism could help justify the strong renormalizations reported in many experimental observations carried out at low temperatures. We show how environmental effects could affect the relevance of the tunnelling excitations, leading to important implications, in particular for the ν = 5/2 case. (paper)

Nucleation in an ultra low ionization environment

DEFF Research Database (Denmark)

Pedersen, Jens Olaf Pepke; Enghoff, Martin Andreas Bødker; Paling, Sean

Atmospheric ions can enhance the nucleation of aerosols, as has been established by experiments, observation, and theory. In the clean marine atmosphere ionization is mainly caused by cosmic rays which in turn are controlled by the activity of the Sun, thus providing a potential link between solar...... activity and climate. In order to understand the effect ions may have on the production of cloud condensation nuclei the overall contribution of ion induced nucleation to the global production of secondary aerosols must be determined. One issue with determining this contribution is that several mechanisms...... for nucleation exist and it can be difficult to determine the relative importance of the various mechanisms in a given nucleation event when both ion induced and electrically neutral nucleation mechanisms are at work at the same time. We have carried out nucleation experiments in the Boulby Underground...

Residual stress behaviors induced by laser peening along the edge of curved models

International Nuclear Information System (INIS)

Im, Jong Bin; Grandhi, Ramana V.; Ro, Young Hee

2012-01-01

Laser peening (LP) induces high magnitude compressive residual stresses in a small region of a component. The compressive residual stresses cause plastic deformation that is resistant to fatigue fracture. Fatigue cracks are generally nucleated at critical areas, and LP is applied for those regions so as to delay the crack initiation. Many critical regions are located on the edge of the curved portion of structures because of stress concentration effects. Several investigations that are available for straight components may not give meaningful guidelines for peening curved components. Therefore, in this paper, we investigate residual stress behaviors induced by LP along the edge of curved models. Three curved models that have different curvatures are investigated for peening performance. Two types of peening configurations, which are simultaneous corner shot and sequential corner shots, are considered in order to obtain compressive residual stresses along an edge. LP simulations of multiple shots are performed to identify overlapping effects on the edge portion of a curved model. In addition, the uncertainty calculation of residual stress induced by LP considering laser pulse duration is performed

Synaptic Bistability Due to Nucleation and Evaporation of Receptor Clusters

KAUST Repository

Burlakov, V. M.; Emptage, N.; Goriely, A.; Bressloff, P. C.

2012-01-01

interacting receptors and is stabilized against clustering by a high nucleation barrier. The other state contains a receptor gas in equilibrium with a large cluster of immobile receptors, which is stabilized by the turnover rate of receptors into and out

Theory and Simulation of Nucleation

NARCIS (Netherlands)

Kuipers, J.|info:eu-repo/dai/nl/304832049

2009-01-01

Nucleation is the process where a stable nucleus spontaneously emerges in a metastable environment. Examples of nucleation abound, for instance the formation of droplets in undercooled gasses and of crystals in undercooled liquids. The process is thermally activated and is key to understanding

Cavitation in a metallic liquid: Homogeneous nucleation and growth of nanovoids

Energy Technology Data Exchange (ETDEWEB)

Cai, Y. [Department of Modern Mechanics, CAS Key Laboratory of Materials Behavior and Design, University of Science and Technology of China, Hefei, Anhui 230027 (China); The Peac Institute of Multiscale Sciences, Chengdu, Sichuan 610207 (China); Wu, H. A., E-mail: wuha@ustc.edu.cn [Department of Modern Mechanics, CAS Key Laboratory of Materials Behavior and Design, University of Science and Technology of China, Hefei, Anhui 230027 (China); Luo, S. N., E-mail: sluo@pims.ac.cn [The Peac Institute of Multiscale Sciences, Chengdu, Sichuan 610207 (China)

2014-06-07

Large-scale molecular dynamics (MD) simulations are performed to investigate homogeneous nucleation and growth of nanovoids during cavitation in liquid Cu. We characterize in detail the atomistic cavitation processes by following the temporal evolution of cavities or voids, analyze the nucleation behavior with the mean first-passage time (MFPT) and survival probability (SP) methods, and discuss the results against classical nucleation theory (CNT), the Tolman equation for surface energy, independent calculation of surface tension via integrating the stress profiles, the Johnson-Mehl-Avrami (JMA) growth law, and the power law for nucleus size distributions. Cavitation in this representative metallic liquid is a high energy barrier Poisson processes, and the steady-state nucleation rates obtained from statistical runs with the MFPT and SP methods are in agreement. The MFPT method also yields the critical nucleus size and the Zeldovich factor. Fitting with the Tolman's equation to the MD simulations yields the surface energy of a planar interface (∼0.9 J m{sup −2}) and the Tolman length (0.4–0.5 Å), and those values are in accord with those from integrating the stress profiles of a planar interface. Independent CNT predictions of the nucleation rate (10{sup 33−34} s{sup −1} m{sup −3}) and critical size (3–4 Å in radius) are in agreement with the MFPT and SP results. The JMA law can reasonably describe the nucleation and growth process. The size distribution of subcritical nuclei appears to follow a power law with an exponent decreasing with increasing tension owing to coupled nucleation and growth, and that of the supercritical nuclei becomes flattened during further stress relaxation due to void coalescence.

Role of stacking disorder in ice nucleation.

Science.gov (United States)

Lupi, Laura; Hudait, Arpa; Peters, Baron; Grünwald, Michael; Gotchy Mullen, Ryan; Nguyen, Andrew H; Molinero, Valeria

2017-11-08

The freezing of water affects the processes that determine Earth's climate. Therefore, accurate weather and climate forecasts hinge on good predictions of ice nucleation rates. Such rate predictions are based on extrapolations using classical nucleation theory, which assumes that the structure of nanometre-sized ice crystallites corresponds to that of hexagonal ice, the thermodynamically stable form of bulk ice. However, simulations with various water models find that ice nucleated and grown under atmospheric temperatures is at all sizes stacking-disordered, consisting of random sequences of cubic and hexagonal ice layers. This implies that stacking-disordered ice crystallites either are more stable than hexagonal ice crystallites or form because of non-equilibrium dynamical effects. Both scenarios challenge central tenets of classical nucleation theory. Here we use rare-event sampling and free energy calculations with the mW water model to show that the entropy of mixing cubic and hexagonal layers makes stacking-disordered ice the stable phase for crystallites up to a size of at least 100,000 molecules. We find that stacking-disordered critical crystallites at 230 kelvin are about 14 kilojoules per mole of crystallite more stable than hexagonal crystallites, making their ice nucleation rates more than three orders of magnitude higher than predicted by classical nucleation theory. This effect on nucleation rates is temperature dependent, being the most pronounced at the warmest conditions, and should affect the modelling of cloud formation and ice particle numbers, which are very sensitive to the temperature dependence of ice nucleation rates. We conclude that classical nucleation theory needs to be corrected to include the dependence of the crystallization driving force on the size of the ice crystallite when interpreting and extrapolating ice nucleation rates from experimental laboratory conditions to the temperatures that occur in clouds.

Edge and line oriented contour detection : State of the art

NARCIS (Netherlands)

Papari, Giuseppe; Petkov, Nicolai

We present an overview of various edge and line oriented approaches to contour detection that have been proposed in the last two decades. By edge and line oriented we mean methods that do not rely on segmentation. Distinction is made between edges and contours. Contour detectors are divided in local

Theory on the Mechanism of DNA Renaturation: Stochastic Nucleation and Zipping.

Directory of Open Access Journals (Sweden)

Gnanapragasam Niranjani

Full Text Available Renaturation of the complementary single strands of DNA is one of the important processes that requires better understanding in the view of molecular biology and biological physics. Here we develop a stochastic dynamical model on the DNA renaturation. According to our model there are at least three steps in the renaturation process viz. nonspecific-contact formation, correct-contact formation and nucleation, and zipping. Most of the earlier two-state models combined nucleation with nonspecific-contact formation step. In our model we suggest that it is considerably meaningful when we combine the nucleation with the zipping since nucleation is the initial step of zipping and nucleated and zipping molecules are indistinguishable. Nonspecific contact formation step is a pure three-dimensional diffusion controlled collision process. Whereas nucleation involves several rounds of one-dimensional slithering and internal displacement dynamics of one single strand of DNA on the other complementary strand in the process of searching for the correct-contact and then initiate nucleation. Upon nucleation, the stochastic zipping follows to generate a fully renatured double stranded DNA. It seems that the square-root dependency of the overall renaturation rate constant on the length of reacting single strands originates mainly from the geometric constraints in the diffusion controlled nonspecific-contact formation step. Further the inverse scaling of the renaturation rate on the viscosity of reaction medium also originates from nonspecific contact formation step. On the other hand the inverse scaling of the renaturation rate with the sequence complexity originates from the stochastic zipping which involves several rounds of crossing over the free-energy barrier at microscopic levels. When the sequence of renaturing single strands of DNA is repetitive with less complexity then the cooperative effects will not be noticeable since the parallel zipping will be a

Homogeneous nucleation of water in synthetic air

NARCIS (Netherlands)

Fransen, M.A.L.J.; Sachteleben, E.; Hruby, J.; Smeulders, D.M.J.; DeMott, P.J.; O'Dowd, C.D.

2013-01-01

Homogeneous nucleation rates for water vapor in synthetic air are measured by means of a Pulse-Expansion Wave Tube (PEWT). A comparison of the experimental nucleation rates with the Classical Nucleation Theory (CNT) shows that a more elaborated model is necessary to describe supercooled water

Simple improvements to classical bubble nucleation models.

Science.gov (United States)

Tanaka, Kyoko K; Tanaka, Hidekazu; Angélil, Raymond; Diemand, Jürg

2015-08-01

We revisit classical nucleation theory (CNT) for the homogeneous bubble nucleation rate and improve the classical formula using a correct prefactor in the nucleation rate. Most of the previous theoretical studies have used the constant prefactor determined by the bubble growth due to the evaporation process from the bubble surface. However, the growth of bubbles is also regulated by the thermal conduction, the viscosity, and the inertia of liquid motion. These effects can decrease the prefactor significantly, especially when the liquid pressure is much smaller than the equilibrium one. The deviation in the nucleation rate between the improved formula and the CNT can be as large as several orders of magnitude. Our improved, accurate prefactor and recent advances in molecular dynamics simulations and laboratory experiments for argon bubble nucleation enable us to precisely constrain the free energy barrier for bubble nucleation. Assuming the correction to the CNT free energy is of the functional form suggested by Tolman, the precise evaluations of the free energy barriers suggest the Tolman length is ≃0.3σ independently of the temperature for argon bubble nucleation, where σ is the unit length of the Lennard-Jones potential. With this Tolman correction and our prefactor one gets accurate bubble nucleation rate predictions in the parameter range probed by current experiments and molecular dynamics simulations.

Truncated Dual-Cap Nucleation Site Development

Science.gov (United States)

Matson, Douglas M.; Sander, Paul J.

2012-01-01

During heterogeneous nucleation within a metastable mushy-zone, several geometries for nucleation site development must be considered. Traditional spherical dual cap and crevice models are compared to a truncated dual cap to determine the activation energy and critical cluster growth kinetics in ternary Fe-Cr-Ni steel alloys. Results of activation energy results indicate that nucleation is more probable at grain boundaries within the solid than at the solid-liquid interface.

Homogeneous versus heterogeneous zeolite nucleation

NARCIS (Netherlands)

Dokter, W.H.; Garderen, van H.F.; Beelen, T.P.M.; Santen, van R.A.; Bras, W.

1995-01-01

Aggregates of fractal dimension were found in the intermediate gel phases that organize prior to nucleation and crystallization (shown right) of silicalite from a homogeneous reaction mixture. Small- and wide-angle X-ray scattering studies prove that for zeolites nucleation may be homogeneous or

Role of edges in the electronic and magnetic structures of nanographene

International Nuclear Information System (INIS)

Enoki, Toshiaki

2012-01-01

In graphene edges or nanographene, the presence of edges strongly affects the electronic structure depending on their edge shape (zigzag and armchair edges) as observed with the electron wave interference and the creation of non-bonding π-electron state (edge state). We investigate the edge-inherent electronic features and the magnetic properties of edge-sate spins in nanographene/graphene edges. Graphene nanostructures are fabricated by heat-induced conversion/fabrication of nanodiamond particles/graphite step edges; single-layer nanographene islands (mean size 10 nm) and armchair-edged nanographene ribbons (width 8 nm). Scanning tunneling microscopy (STM)/scanning tunneling spectroscopy observations demonstrate that edge states are created in zigzag edges in spite of the absence of such states in armchair edges. In addition, zigzag edges tend to be short and defective, whereas armchair edges are long and continuous in general. These findings suggest that a zigzag edge has lower aromatic stability than an armchair edge, consistent with Clar's aromatic sextet rule. The manner in which electron wave scattering takes place is different between zigzag and armchair edges. In the vicinity of an armchair edge, a honeycomb superlattice is observed in STM images together with a fine structure of threefold symmetry, in spite of the (√3×√3 )R30 o superlattice at a zigzag edge. The honeycomb lattice is a consequence of the intervalley K-K' transition that accompanies the electron wave interference taking place at the armchair edge. The Raman G-band is also affected by the interference, showing polarization angle dependence specifically at armchair edges. The magnetism of a three-dimensional disordered network of nanographene sheets is understood on the basis of the ferrimagnetic structure of the edge-state spins in individual constituent nanographene sheets. The strengthening of the inter-nanographene-sheet magnetic interaction brings about a spin glass state.

Determination of critical nucleation number for a single nucleation amyloid-β aggregation model.

Science.gov (United States)

Ghosh, Preetam; Vaidya, Ashwin; Kumar, Amit; Rangachari, Vijayaraghavan

2016-03-01

Aggregates of amyloid-β (Aβ) peptide are known to be the key pathological agents in Alzheimer disease (AD). Aβ aggregates to form large, insoluble fibrils that deposit as senile plaques in AD brains. The process of aggregation is nucleation-dependent in which the formation of a nucleus is the rate-limiting step, and controls the physiochemical fate of the aggregates formed. Therefore, understanding the properties of nucleus and pre-nucleation events will be significant in reducing the existing knowledge-gap in AD pathogenesis. In this report, we have determined the plausible range of critical nucleation number (n(*)), the number of monomers associated within the nucleus for a homogenous aggregation model with single unique nucleation event, by two independent methods: A reduced-order stability analysis and ordinary differential equation based numerical analysis, supported by experimental biophysics. The results establish that the most likely range of n(*) is between 7 and 14 and within, this range, n(*) = 12 closely supports the experimental data. These numbers are in agreement with those previously reported, and importantly, the report establishes a new modeling framework using two independent approaches towards a convergent solution in modeling complex aggregation reactions. Our model also suggests that the formation of large protofibrils is dependent on the nature of n(*), further supporting the idea that pre-nucleation events are significant in controlling the fate of larger aggregates formed. This report has re-opened an old problem with a new perspective and holds promise towards revealing the molecular events in amyloid pathologies in the future. Copyright © 2015 Elsevier Inc. All rights reserved.

Monomer-dependent secondary nucleation in amyloid formation.

Science.gov (United States)

Linse, Sara

2017-08-01

Secondary nucleation of monomers on the surface of an already existing aggregate that is formed from the same kind of monomers may lead to autocatalytic amplification of a self-assembly process. Such monomer-dependent secondary nucleation occurs during the crystallization of small molecules or proteins and self-assembled materials, as well as in protein self-assembly into fibrous structures. Indications of secondary nucleation may come from analyses of kinetic experiments starting from pure monomers or monomers supplemented with a low concentration of pre-formed aggregates (seeds). More firm evidence requires additional experiments, for example those employing isotope labels to distinguish new aggregates arising from the monomer from those resulting from fragmentation of the seed. In cases of amyloid formation, secondary nucleation leads to the formation of toxic oligomers, and inhibitors of secondary nucleation may serve as starting points for therapeutic developments. Secondary nucleation displays a high degree of structural specificity and may be enhanced by mutations or screening of electrostatic repulsion.

Bubble nucleation in an explosive micro-bubble actuator

International Nuclear Information System (INIS)

Van den Broek, D M; Elwenspoek, M

2008-01-01

Explosive evaporation occurs when a thin layer of liquid reaches a temperature close to the critical temperature in a very short time. At these temperatures spontaneous nucleation takes place. The nucleated bubbles instantly coalesce forming a vapour film followed by rapid growth due to the pressure impulse. In this paper we take a closer look at the bubble nucleation. The moment of bubble nucleation was determined by both stroboscopic imaging and resistance thermometry. Two nucleation regimes could be distinguished. Several different heater designs were investigated under heat fluxes of hundreds of W mm −2 . A close correspondence between current density in the heater and point of nucleation was found. This results in design rules for effective heaters

Homogeneous nucleation: a problem in nonequilibrium quantum statistical mechanics

International Nuclear Information System (INIS)

1978-08-01

The master equation for cluster growth and evaporation is derived for many-body quantum mechanics and from a modified version of quantum damping theory used in laser physics. For application to nucleation theory, the quantum damping theory is generalized to include system and reservoir states that are not separate entities. Formulas for rate constants are obtained. Solutions of the master equation yield equations of state and system-averaged quantities recognized as thermodynamic variables. Formulas for Helmholtz free energies of clusters in a Debye approximation are derived. Coexistence-line equations for pressure, volume, and number of clusters are obtained from equations-of-state analysis. Coexistence-line and surface-tension data are used to obtain values of parameters for the Debye approximation. These data are employed in calculating both the nucleation current in diffusion cloud chamber experiments and the onset of condensation in expansion nozzle experiments. Theoretical and experimental results are similar for both cloud chamber and nozzle experiments, which measure water. Comparison with other theories reveals that classical theory only accidently agrees with experiment and that the Helmholtz free-energy formula used in the Lothe--Pound theory is incomplete. 27 figures, 3 tables, 149 references

Effects of shear flow on phase nucleation and crystallization.

Science.gov (United States)

Mura, Federica; Zaccone, Alessio

2016-04-01

Classical nucleation theory offers a good framework for understanding the common features of new phase formation processes in metastable homogeneous media at rest. However, nucleation processes in liquids are ubiquitously affected by hydrodynamic flow, and there is no satisfactory understanding of whether shear promotes or slows down the nucleation process. We developed a classical nucleation theory for sheared systems starting from the molecular level of the Becker-Doering master kinetic equation and we analytically derived a closed-form expression for the nucleation rate. The theory accounts for the effect of flow-mediated transport of molecules to the nucleus of the new phase, as well as for the mechanical deformation imparted to the nucleus by the flow field. The competition between flow-induced molecular transport, which accelerates nucleation, and flow-induced nucleus straining, which lowers the nucleation rate by increasing the nucleation energy barrier, gives rise to a marked nonmonotonic dependence of the nucleation rate on the shear rate. The theory predicts an optimal shear rate at which the nucleation rate is one order of magnitude larger than in the absence of flow.

Submonolayer nucleation and growth and the initial stage of multilayer kinetic roughening during Ag/Ag (100) homoepitaxy

Energy Technology Data Exchange (ETDEWEB)

Zhang, C.

1996-08-01

A comprehensive Scanning Tunneling Microscopy (STM) study of submonolayer nucleation and growth of 2D islands in Ag/Ag(100) homoepitaxy for temperature between 295K and 370K is presented. The initial stages of multilayer kinetic roughening is also studied. Analysis of an appropriate model for metal (100) homoepitaxy, produces estimates of 350 meV for the terrace diffusion barrier, 400 meV for the adatom bond energy, and 25 meV for the additional Ehrlich-Schwoebel step-edge barrier.

Reducing the stochasticity of crystal nucleation to enable subnanosecond memory writing

Science.gov (United States)

Rao, Feng; Ding, Keyuan; Zhou, Yuxing; Zheng, Yonghui; Xia, Mengjiao; Lv, Shilong; Song, Zhitang; Feng, Songlin; Ronneberger, Ider; Mazzarello, Riccardo; Zhang, Wei; Ma, Evan

2017-12-01

Operation speed is a key challenge in phase-change random-access memory (PCRAM) technology, especially for achieving subnanosecond high-speed cache memory. Commercialized PCRAM products are limited by the tens of nanoseconds writing speed, originating from the stochastic crystal nucleation during the crystallization of amorphous germanium antimony telluride (Ge2Sb2Te5). Here, we demonstrate an alloying strategy to speed up the crystallization kinetics. The scandium antimony telluride (Sc0.2Sb2Te3) compound that we designed allows a writing speed of only 700 picoseconds without preprogramming in a large conventional PCRAM device. This ultrafast crystallization stems from the reduced stochasticity of nucleation through geometrically matched and robust scandium telluride (ScTe) chemical bonds that stabilize crystal precursors in the amorphous state. Controlling nucleation through alloy design paves the way for the development of cache-type PCRAM technology to boost the working efficiency of computing systems.

Review: The nucleation of disorder

International Nuclear Information System (INIS)

Cahn, R.W.; Johnson, W.L.

1986-01-01

Four types of phase transformation that involve the conversion of crystalline phases into more disordered forms are reviewed: melting, disordering of superlattices, amorphization by diffusion between crystalline phases, and irradation amorphization. In the review emphasis is placed on evidence for the heterogeneous nucleation of the product phases; in this connection, the role of surfaces, antiphase domain boundaries, dislocations, vacancies, and grain boundaries is specifically discussed. All of these features have been either observed, or hypothesized, to play a role as heterogeneous nucleation sites in one or more of the four transformations. An attempt is made to draw parallels between nucleation mechanisms in the various processes

What experiments on pinned nanobubbles can tell about the critical nucleus for bubble nucleation.

Science.gov (United States)

Xiao, Qianxiang; Liu, Yawei; Guo, Zhenjiang; Liu, Zhiping; Frenkel, Daan; Dobnikar, Jure; Zhang, Xianren

2017-12-22

The process of homogeneous bubble nucleation is almost impossible to probe experimentally, except near the critical point or for liquids under large negative tension. Elsewhere in the phase diagram, the bubble nucleation barrier is so high as to be effectively insurmountable. Consequently, there is a severe lack of experimental studies of homogenous bubble nucleation under conditions of practical importance (e.g., cavitation). Here we use a simple geometric relation to show that we can obtain information about the homogeneous nucleation process from Molecular Dynamics studies of bubble formation in solvophobic nanopores on a solid surface. The free energy of pinned nanobubbles has two extrema as a function of volume: one state corresponds to a free-energy maximum ("the critical nucleus"), the other corresponds to a free-energy minimum (the metastable, pinned nanobubble). Provided that the surface tension does not depend on nanobubble curvature, the radius of the curvature of the metastable surface nanobubble is independent of the radius of the pore and is equal to the radius of the critical nucleus in homogenous bubble nucleation. This observation opens the way to probe the parameters that determine homogeneous bubble nucleation under experimentally accessible conditions, e.g. with AFM studies of metastable nanobubbles. Our theoretical analysis also indicates that a surface with pores of different sizes can be used to determine the curvature corrections to the surface tension. Our conclusions are not limited to bubble nucleation but suggest that a similar approach could be used to probe the structure of critical nuclei in crystal nucleation.

Recent progress on understanding the mechanisms of amyloid nucleation.

Science.gov (United States)

Chatani, Eri; Yamamoto, Naoki

2018-04-01

Amyloid fibrils are supramolecular protein assemblies with a fibrous morphology and cross-β structure. The formation of amyloid fibrils typically follows a nucleation-dependent polymerization mechanism, in which a one-step nucleation scheme has widely been accepted. However, a variety of oligomers have been identified in early stages of fibrillation, and a nucleated conformational conversion (NCC) mechanism, in which oligomers serve as a precursor of amyloid nucleation and convert to amyloid nuclei, has been proposed. This development has raised the need to consider more complicated multi-step nucleation processes in addition to the simplest one-step process, and evidence for the direct involvement of oligomers as nucleation precursors has been obtained both experimentally and theoretically. Interestingly, the NCC mechanism has some analogy with the two-step nucleation mechanism proposed for inorganic and organic crystals and protein crystals, although a more dramatic conformational conversion of proteins should be considered in amyloid nucleation. Clarifying the properties of the nucleation precursors of amyloid fibrils in detail, in comparison with those of crystals, will allow a better understanding of the nucleation of amyloid fibrils and pave the way to develop techniques to regulate it.

Role of helical edge modes in the chiral quantum anomalous Hall state.

Science.gov (United States)

Mani, Arjun; Benjamin, Colin

2018-01-22

Although indications are that a single chiral quantum anomalous Hall(QAH) edge mode might have been experimentally detected. There have been very many recent experiments which conjecture that a chiral QAH edge mode always materializes along with a pair of quasi-helical quantum spin Hall (QSH) edge modes. In this work we deal with a substantial 'What If?' question- in case the QSH edge modes, from which these QAH edge modes evolve, are not topologically-protected then the QAH edge modes wont be topologically-protected too and thus unfit for use in any applications. Further, as a corollary one can also ask if the topological-protection of QSH edge modes does not carry over during the evolution process to QAH edge modes then again our 'What if?' scenario becomes apparent. The 'how' of the resolution of this 'What if?' conundrum is the main objective of our work. We show in similar set-ups affected by disorder and inelastic scattering, transport via trivial QAH edge mode leads to quantization of Hall resistance and not that via topological QAH edge modes. This perhaps begs a substantial reinterpretation of those experiments which purported to find signatures of chiral(topological) QAH edge modes albeit in conjunction with quasi helical QSH edge modes.

Atmospheric Water Harvesting: Role of Surface Wettability and Edge Effect

KAUST Repository

Jin, Yong

2017-06-23

Atmospheric water is emerging as an important potable water source. The present work experimentally and theoretically investigates water condensation and collection on flat surfaces with contrasting contact angles and contact angle hysteresis (CAH) to elucidate their roles on water mass collection efficiency. The experimental results indicate that a hydrophilic surface promotes nucleation and individual droplets growth, and a surface with a low CAH tends to let a smaller droplet to slide down, but the overall water mass collection efficiency is independent of both surface contact angle and CAH. The experimental results agree well with our theoretical calculations. During water condensation, a balance has to be struck between single droplet growth and droplet density on a surface so as to maintain a constant water droplet surface coverage ratio, which renders the role of both surface wettability and hysteresis insignificant to the ultimate water mass collection. Moreover, water droplets on the edges of a surface grow much faster than those on the non-edge areas and thus dominate the contribution to the water mass collection by the entire surface, directly pointing out the very important role of edge effect on water condensation and collection.

Toward a physics-based rate and state friction law for earthquake nucleation processes in fault zones with granular gouge

Science.gov (United States)

Ferdowsi, B.; Rubin, A. M.

2017-12-01

Numerical simulations of earthquake nucleation rely on constitutive rate and state evolution laws to model earthquake initiation and propagation processes. The response of different state evolution laws to large velocity increases is an important feature of these constitutive relations that can significantly change the style of earthquake nucleation in numerical models. However, currently there is not a rigorous understanding of the physical origins of the response of bare rock or gouge-filled fault zones to large velocity increases. This in turn hinders our ability to design physics-based friction laws that can appropriately describe those responses. We here argue that most fault zones form a granular gouge after an initial shearing phase and that it is the behavior of the gouge layer that controls the fault friction. We perform numerical experiments of a confined sheared granular gouge under a range of confining stresses and driving velocities relevant to fault zones and apply 1-3 order of magnitude velocity steps to explore dynamical behavior of the system from grain- to macro-scales. We compare our numerical observations with experimental data from biaxial double-direct-shear fault gouge experiments under equivalent loading and driving conditions. Our intention is to first investigate the degree to which these numerical experiments, with Hertzian normal and Coulomb friction laws at the grain-grain contact scale and without any time-dependent plasticity, can reproduce experimental fault gouge behavior. We next compare the behavior observed in numerical experiments with predictions of the Dieterich (Aging) and Ruina (Slip) friction laws. Finally, the numerical observations at the grain and meso-scales will be used for designing a rate and state evolution law that takes into account recent advances in rheology of granular systems, including local and non-local effects, for a wide range of shear rates and slow and fast deformation regimes of the fault gouge.

Thermodynamics and kinetics of binary nucleation in ideal-gas mixtures.

Science.gov (United States)

Alekseechkin, Nikolay V

2015-08-07

The nonisothermal single-component theory of droplet nucleation [N. V. Alekseechkin, Physica A 412, 186 (2014)] is extended to binary case; the droplet volume V, composition x, and temperature T are the variables of the theory. An approach based on macroscopic kinetics (in contrast to the standard microscopic model of nucleation operating with the probabilities of monomer attachment and detachment) is developed for the droplet evolution and results in the derived droplet motion equations in the space (V, x, T)—equations for V̇≡dV/dt, ẋ, and Ṫ. The work W(V, x, T) of the droplet formation is obtained in the vicinity of the saddle point as a quadratic form with diagonal matrix. Also, the problem of generalizing the single-component Kelvin equation for the equilibrium vapor pressure to binary case is solved; it is presented here as a problem of integrability of a Pfaffian equation. The equation for Ṫ is shown to be the first law of thermodynamics for the droplet, which is a consequence of Onsager's reciprocal relations and the linked-fluxes concept. As an example of ideal solution for demonstrative numerical calculations, the o-xylene-m-xylene system is employed. Both nonisothermal and enrichment effects are shown to exist; the mean steady-state overheat of droplets and their mean steady-state enrichment are calculated with the help of the 3D distribution function. Some qualitative peculiarities of the nucleation thermodynamics and kinetics in the water-sulfuric acid system are considered in the model of regular solution. It is shown that there is a small kinetic parameter in the theory due to the small amount of the acid in the vapor and, as a consequence, the nucleation process is isothermal.

Effects of clustered nucleation on recrystallization

DEFF Research Database (Denmark)

Storm, Søren; Juul Jensen, Dorte

2009-01-01

Computer simulations are used to study effects of an experimentally determined 3D distribution of nucleation sites on the recrystallization kinetics and on the evolution of the recrystallized microstructure as compared to simulations with random nucleation. It is found that although...... the experimentally observed clustering is not very strong, it changes the kinetics and the recrystallized microstructural morphology plus leads to a recrystallized grain size distribution, which is significantly broadened compared to that of random nucleation simulations. (C) 2009 Published by Elsevier Ltd...

Tunable hybridization of Majorana bound states at the quantum spin Hall edge

Science.gov (United States)

Keidel, Felix; Burset, Pablo; Trauzettel, Björn

2018-02-01

Confinement at the helical edge of a topological insulator is possible in the presence of proximity-induced magnetic (F) or superconducting (S) order. The interplay of both phenomena leads to the formation of localized Majorana bound states (MBS) or likewise (under certain resonance conditions) the formation of ordinary Andreev bound states (ABS). We investigate the properties of bound states in junctions composed of alternating regions of F or S barriers. Interestingly, the direction of magnetization in F regions and the relative superconducting phase between S regions can be exploited to hybridize MBS or ABS at will. We show that the local properties of MBS translate into a particular nonlocal superconducting pairing amplitude. Remarkably, the symmetry of the pairing amplitude contains information about the nature of the bound state that it stems from. Hence this symmetry can in principle be used to distinguish MBS from ABS, owing to the strong connection between local density of states and nonlocal pairing in our setup.

Observation of valleylike edge states of sound at a momentum away from the high-symmetry points

Science.gov (United States)

Xia, Bai-Zhan; Zheng, Sheng-Jie; Liu, Ting-Ting; Jiao, Jun-Rui; Chen, Ning; Dai, Hong-Qing; Yu, De-Jie; Liu, Jian

2018-04-01

In condensed matter physics, topologically protected edge transportation has drawn extensive attention over recent years. Thus far, the topological valley edge states have been produced near the Dirac cones fixed at the high-symmetry points of the Brillouin zone. In this paper, we demonstrate a unique valleylike phononic crystal (PnC) with the position-varying Dirac cones at the high-symmetry lines of the Brillouin zone boundary. The emergence of such Dirac cones, characterized by the vortex structure in a momentum space, is attributed to the unavoidable band crossing protected by the mirror symmetry. The Dirac cones can be unbuckled and a complete band gap can be induced through breaking the mirror symmetry. Interestingly, by simply rotating the square columns, we realize the valleylike vortex states and the band inversion effect which leads to the valley Hall phase transition. Along the valleylike PnC interfaces separating two distinct acoustic valley Hall phases, the valleylike protected edge transport of sound in domain walls is observed in both the simulations and the experiments. These results are promising for the exploration of alternative topological phenomena in the valleylike PnCs beyond the graphenelike lattice.

Heterogeneous ice nucleation

Energy Technology Data Exchange (ETDEWEB)

Bogdan, A. [Helsinki Univ. (Finland). Dept. of Physics

1994-12-31

The classical theory of heterogenous ice nucleation is reviewed in detail. The modelling of ice nucleation in the adsorbed water films on natural particles by analogous ice nucleation in adsorbed water films on the walls of porous media is discussed. Ice nucleation in adsorbed films of purewater and the HNO{sub 3}/H{sub 2}0 binary system on the surface of porous aerosol (SiO{sub 2}) was investigated using the method of NMR spectroscopy. The median freezing temperature and freezing temperature region were shown to be highly sensitive both to the average thickness of the adsorbed films and to the amount of adsorbed nitric acid. The character of the ice phase formation tends to approach that of bulk liquid with increasing adsorbed film thickness. Under the given conditions the thickness of the adsorbed films decreases with an increasing amount of adsorbed nitric acid molecules The molar concentration of nitric acid in the adsorbed films is very small (of the order of 10{sup -}3 10{sup -}2 (M/l)). Nitric acid molecules tend to adsorb on the surface of aerosol to a greater extent than in subsequent layers. The concentration is greatest in layers situated close to the surface and sharply decreases with the distance from the surface. The difference between the median freezing temperatures for adsorbed pure water and for the binary system was found to be about 9 K for films of equal thickness. This is about 150 times greater than the difference between the median freezing temperatures of bulk pure water and a solution with the same concentration of nitric acid. (orig.)

On Capillary Rise and Nucleation

Science.gov (United States)

Prasad, R.

2008-01-01

A comparison of capillary rise and nucleation is presented. It is shown that both phenomena result from a balance between two competing energy factors: a volume energy and a surface energy. Such a comparison may help to introduce nucleation with a topic familiar to the students, capillary rise. (Contains 1 table and 3 figures.)

Scanning tunneling microscopy and spectroscopy studies of graphite edges

International Nuclear Information System (INIS)

Niimi, Y.; Matsui, T.; Kambara, H.; Tagami, K.; Tsukada, M.; Fukuyama, Hiroshi

2005-01-01

We studied experimentally and theoretically the electronic local density of states (LDOS) near single-step edges at the surface of exfoliated graphite. In scanning tunneling microscopy measurements, we observed the (3x3)R30 o and honeycomb superstructures extending over 3-4-bar nm both from the zigzag and armchair edges. Calculations based on a density-functional-derived non-orthogonal tight-binding model show that these superstructures can coexist if the two types of edges admix each other in real graphite step edges. Scanning tunneling spectroscopy measurements near the zigzag edge reveal a clear peak in the LDOS at an energy below the Fermi energy by 20-bar meV. No such a peak was observed near the armchair edge. We concluded that this peak corresponds to the 'edge state' theoretically predicted for graphene ribbons, since a similar prominent LDOS peak due to the edge state is obtained by the first principles calculations

Direct measurement of free-energy barrier to nucleation of crystallites in amorphous silicon thin films

Science.gov (United States)

Shi, Frank G.

1994-01-01

A method is introduced to measure the free-energy barrier W(sup *), the activation energy, and activation entropy to nucleation of crystallites in amorphous solids, independent of the energy barrier to growth. The method allows one to determine the temperature dependence of W(sup *), and the effect of the preparation conditions of the initial amorphous phase, the dopants, and the crystallization methds on W(sup *). The method is applied to determine the free-energy barrier to nucleation of crystallites in amorphous silicon (a-Si) thin films. For thermally induced nucleation in a-Si thin films with annealing temperatures in the range of from 824 to 983 K, the free-energy barrier W(sup *) to nucleation of silicon crystals is about 2.0 - 2.1 eV regardless of the preparation conditions of the films. The observation supports the idea that a-Si transforms into an intermediate amorphous state through the structural relaxation prior to the onset of nucleation of crystallites in a-Si. The observation also indicates that the activation entropy may be an insignificant part of the free-energy barrier for the nucleation of crystallites in a-Si. Compared with the free-energy barrier to nucleation of crystallites in undoped a-Si films, a significant reduction is observed in the free-energy barrier to nucleation in Cu-doped a-Si films. For a-Si under irradiation of Xe(2+) at 10(exp 5) eV, the free-energy barrier to ion-induced nucleation of crystallites is shown to be about half of the value associated with thermal-induced nucleation of crystallites in a-Si under the otherwise same conditions, which is much more significant than previously expected. The present method has a general kinetic basis; it thus should be equally applicable to nucleation of crystallites in any amorphous elemental semiconductors and semiconductor alloys, metallic and polymeric glasses, and to nucleation of crystallites in melts and solutions.

Rate of Homogenous Nucleation of Ice in Supercooled Water.

Science.gov (United States)

Atkinson, James D; Murray, Benjamin J; O'Sullivan, Daniel

2016-08-25

The homogeneous freezing of water is of fundamental importance to a number of fields, including that of cloud formation. However, there is considerable scatter in homogeneous nucleation rate coefficients reported in the literature. Using a cold stage droplet system designed to minimize uncertainties in temperature measurements, we examined the freezing of over 1500 pure water droplets with diameters between 4 and 24 μm. Under the assumption that nucleation occurs within the bulk of the droplet, nucleation rate coefficients fall within the spread of literature data and are in good agreement with a subset of more recent measurements. To quantify the relative importance of surface and volume nucleation in our experiments, where droplets are supported by a hydrophobic surface and surrounded by oil, comparison of droplets with different surface area to volume ratios was performed. From our experiments it is shown that in droplets larger than 6 μm diameter (between 234.6 and 236.5 K), nucleation in the interior is more important than nucleation at the surface. At smaller sizes we cannot rule out a significant contribution of surface nucleation, and in order to further constrain surface nucleation, experiments with smaller droplets are necessary. Nevertheless, in our experiments, it is dominantly volume nucleation controlling the observed nucleation rate.

A k · p treatment of edge states in narrow 2D topological insulators, with standard boundary conditions for the wave function and its derivative.

Science.gov (United States)

Klipstein, P C

2018-07-11

For 2D topological insulators with strong electron-hole hybridization, such as HgTe/CdTe quantum wells, the widely used 4  ×  4 k · p Hamiltonian based on the first electron and heavy hole sub-bands yields an equal number of physical and spurious solutions, for both the bulk states and the edge states. For symmetric bands and zero wave vector parallel to the sample edge, the mid-gap bulk solutions are identical to the edge solutions. In all cases, the physical edge solution is exponentially localized to the boundary and has been shown previously to satisfy standard boundary conditions for the wave function and its derivative, even in the limit of an infinite wall potential. The same treatment is now extended to the case of narrow sample widths, where for each spin direction, a gap appears in the edge state dispersions. For widths greater than 200 nm, this gap is less than half of the value reported for open boundary conditions, which are called into question because they include a spurious wave function component. The gap in the edge state dispersions is also calculated for weakly hybridized quantum wells such as InAs/GaSb/AlSb. In contrast to the strongly hybridized case, the edge states at the zone center only have pure exponential character when the bands are symmetric and when the sample has certain characteristic width values.

Edge effects on the electronic properties of phosphorene nanoribbons

International Nuclear Information System (INIS)

Peng, Xihong; Copple, Andrew; Wei, Qun

2014-01-01

Two dimensional few-layer black phosphorus crystal structures have recently been fabricated and have demonstrated great potential in electronic applications. In this work, we employed first principles density functional theory calculations to study the edge and quantum confinement effects on the electronic properties of the phosphorene nanoribbons (PNR). Different edge functionalization groups, such as H, F, Cl, OH, O, S, and Se, in addition to a pristine case were studied for a series of ribbon widths up to 3.5 nm. It was found that the armchair-PNRs (APNRs) are semiconductors for all edge groups considered in this work. However, the zigzag-PNRs (ZPNRs) show either semiconductor or metallic behavior in dependence on their edge chemical species. Family 1 edges (i.e., H, F, Cl, OH) form saturated bonds with P atoms in the APNRs and ZPNRs, and the edge states keep far away from the band gap. However, Family 2 edges (pristine, O, S, Se) form weak unsaturated bonds with the p z orbital of the phosphorus atoms and bring edge states within the band gap of the ribbons. For the ZPNRs, the edge states of Family 2 are present around the Fermi level within the band gap, which close up the band gap of the ZPNRs. For the APNRs, these edge states are located at the bottom of the conduction band and result in a reduced band gap.

Edge effects on the electronic properties of phosphorene nanoribbons

Energy Technology Data Exchange (ETDEWEB)

Peng, Xihong, E-mail: xihong.peng@asu.edu [School of Letters and Sciences, Arizona State University, Mesa, Arizona 85212 (United States); Copple, Andrew [Department of Physics, Arizona State University, Tempe, Arizona 85287 (United States); Wei, Qun [School of Letters and Sciences, Arizona State University, Mesa, Arizona 85212 (United States); School of Physics and Optoelectronic Engineering, Xidian University, Xi' an 710071 (China)

2014-10-14

Two dimensional few-layer black phosphorus crystal structures have recently been fabricated and have demonstrated great potential in electronic applications. In this work, we employed first principles density functional theory calculations to study the edge and quantum confinement effects on the electronic properties of the phosphorene nanoribbons (PNR). Different edge functionalization groups, such as H, F, Cl, OH, O, S, and Se, in addition to a pristine case were studied for a series of ribbon widths up to 3.5 nm. It was found that the armchair-PNRs (APNRs) are semiconductors for all edge groups considered in this work. However, the zigzag-PNRs (ZPNRs) show either semiconductor or metallic behavior in dependence on their edge chemical species. Family 1 edges (i.e., H, F, Cl, OH) form saturated bonds with P atoms in the APNRs and ZPNRs, and the edge states keep far away from the band gap. However, Family 2 edges (pristine, O, S, Se) form weak unsaturated bonds with the p{sub z} orbital of the phosphorus atoms and bring edge states within the band gap of the ribbons. For the ZPNRs, the edge states of Family 2 are present around the Fermi level within the band gap, which close up the band gap of the ZPNRs. For the APNRs, these edge states are located at the bottom of the conduction band and result in a reduced band gap.

Carbon dioxide nucleation as a novel cleaning method for ultrafiltration membranes

KAUST Repository

Al Ghamdi, Mohanned

2016-01-01

will become in a supersaturated state and bubbles will start to nucleate on the surface of the membrane and its pores from this solution resulting in the removal of the fouling material deposited on the membrane. Different compositions of fouling solutions

Correlation between thermodynamic anomalies and pathways of ice nucleation in supercooled water

International Nuclear Information System (INIS)

Singh, Rakesh S.; Bagchi, Biman

2014-01-01

The well-known classical nucleation theory (CNT) for the free energy barrier towards formation of a nucleus of critical size of the new stable phase within the parent metastable phase fails to take into account the influence of other metastable phases having density/order intermediate between the parent metastable phase and the final stable phase. This lacuna can be more serious than capillary approximation or spherical shape assumption made in CNT. This issue is particularly significant in ice nucleation because liquid water shows rich phase diagram consisting of two (high and low density) liquid phases in supercooled state. The explanations of thermodynamic and dynamic anomalies of supercooled water often invoke the possible influence of a liquid-liquid transition between two metastable liquid phases. To investigate both the role of thermodynamic anomalies and presence of distinct metastable liquid phases in supercooled water on ice nucleation, we employ density functional theoretical approach to find nucleation free energy barrier in different regions of phase diagram. The theory makes a number of striking predictions, such as a dramatic lowering of nucleation barrier due to presence of a metastable intermediate phase and crossover in the dependence of free energy barrier on temperature near liquid-liquid critical point. These predictions can be tested by computer simulations as well as by controlled experiments

Sensitivity of ice-nucleating bacteria to ultraviolet irradiation

Energy Technology Data Exchange (ETDEWEB)

Obata, Hitoshi; Tanahashi, Shinji; Kawahara, Hidehisa (Kansai Univ., Suita, Osaka (Japan). Faculty of Engineering)

1992-01-01

The effect of ultraviolet (UV) irradiation on the ice-nucleating activity of the ice-nucleating bacteria was examined. Bacterial suspension was irradiated with UV (254 nm, 6Wx2) for 5 min at a distance of 20 cm from UV source. Although no viable cells were detected, the ice-nucreating activity of the cells was not affected. Furthermore, after UV irradiation for 3 hr, the ice-nucleating activity of Pseudomonas fluorescens and P. syringae was only slightly decreased, although that of P. viridiflava and Erwinia herbicola was significantly lowered. We succeeded in killing the ice-nucleating bacteria, while retaining their ice-nucleating activity with UV irradiation. (author).

Focus: Nucleation kinetics of shear bands in metallic glass.

Science.gov (United States)

Wang, J Q; Perepezko, J H

2016-12-07

The development of shear bands is recognized as the primary mechanism in controlling the plastic deformability of metallic glasses. However, the kinetics of the nucleation of shear bands has received limited attention. The nucleation of shear bands in metallic glasses (MG) can be investigated using a nanoindentation method to monitor the development of the first pop-in event that is a signature of shear band nucleation. The analysis of a statistically significant number of first pop-in events demonstrates the stochastic behavior that is characteristic of nucleation and reveals a multimodal behavior associated with local spatial heterogeneities. The shear band nucleation rate of the two nucleation modes and the associated activation energy, activation volume, and site density were determined by loading rate experiments. The nucleation activation energy is very close to the value that is characteristic of the β relaxation in metallic glass. The identification of the rate controlling kinetics for shear band nucleation offers guidance for promoting plastic flow in metallic glass.

Molecular dynamics studies of crystalline nucleation in one-component Yukawa plasmas

International Nuclear Information System (INIS)

Ravelo, R.; Hammerberg, J.E.; Holian, B.L.

1992-01-01

We report on molecular dynamics studies of one-component Yukawa plasmas undergoing rapid quenches from a fluid state with a Coulomb parameter Γ = 40 to solid states in the range 350 < Γ < 800. The detailed dynamical structure of ordering appears more complicated than results from classical theories of nucleation, with planar formation being observed before fully 3-dimensional ordering appears

A classical view on nonclassical nucleation.

Science.gov (United States)

Smeets, Paul J M; Finney, Aaron R; Habraken, Wouter J E M; Nudelman, Fabio; Friedrich, Heiner; Laven, Jozua; De Yoreo, James J; Rodger, P Mark; Sommerdijk, Nico A J M

2017-09-19

Understanding and controlling nucleation is important for many crystallization applications. Calcium carbonate (CaCO 3 ) is often used as a model system to investigate nucleation mechanisms. Despite its great importance in geology, biology, and many industrial applications, CaCO 3 nucleation is still a topic of intense discussion, with new pathways for its growth from ions in solution proposed in recent years. These new pathways include the so-called nonclassical nucleation mechanism via the assembly of thermodynamically stable prenucleation clusters, as well as the formation of a dense liquid precursor phase via liquid-liquid phase separation. Here, we present results from a combined experimental and computational investigation on the precipitation of CaCO 3 in dilute aqueous solutions. We propose that a dense liquid phase (containing 4-7 H 2 O per CaCO 3 unit) forms in supersaturated solutions through the association of ions and ion pairs without significant participation of larger ion clusters. This liquid acts as the precursor for the formation of solid CaCO 3 in the form of vaterite, which grows via a net transfer of ions from solution according to z Ca 2+ + z CO 3 2- → z CaCO 3 The results show that all steps in this process can be explained according to classical concepts of crystal nucleation and growth, and that long-standing physical concepts of nucleation can describe multistep, multiphase growth mechanisms.

Direct imaging of band profile in single layer MoS2 on graphite: quasiparticle energy gap, metallic edge states, and edge band bending.

Science.gov (United States)

Zhang, Chendong; Johnson, Amber; Hsu, Chang-Lung; Li, Lain-Jong; Shih, Chih-Kang

2014-05-14

Using scanning tunneling microscopy and spectroscopy, we probe the electronic structures of single layer MoS2 on graphite. The apparent quasiparticle energy gap of single layer MoS2 is measured to be 2.15 ± 0.06 eV at 77 K, albeit a higher second conduction band threshold at 0.2 eV above the apparent conduction band minimum is also observed. Combining it with photoluminescence studies, we deduce an exciton binding energy of 0.22 ± 0.1 eV (or 0.42 eV if the second threshold is use), a value that is lower than current theoretical predictions. Consistent with theoretical predictions, we directly observe metallic edge states of single layer MoS2. In the bulk region of MoS2, the Fermi level is located at 1.8 eV above the valence band maximum, possibly due to the formation of a graphite/MoS2 heterojunction. At the edge, however, we observe an upward band bending of 0.6 eV within a short depletion length of about 5 nm, analogous to the phenomena of Fermi level pinning of a 3D semiconductor by metallic surface states.

Dynamics of the edge excitations in the FQH effects

International Nuclear Information System (INIS)

Wen, X.G.

1994-01-01

Fractional quantum Hall effects (FQHE) discovered by Tsui, Stormer and Gossard open a new era in theory of strongly correlated system. In the first time the authors have to completely abandon the theories based on the single-body picture and use an intrinsic many-body theory proposed by Laughlin and others to describe the FQHE. Due to the repulsive interaction, the strongly correlated FQH liquid is an incompressible state despite the first Landau level is only partially filled. All the bulk excitations in the FQH states have finite energy gaps. The FQH states and insulators are similar in the sense that both states have finite energy gap and short ranged electron propagators. Because of this similarity, it is puzzling that the FQH systems apparently have very different transport properties than ordinary insulators. Halperin first point out that the integral quantum Hall (IQH) states contain gapless edge excitations. Although the electronic states in the bulk are localized, the electronic states at the edge of the sample are extended. Therefore the nontrivial transport properties of the IQH states come from the gapless edge excitations. Such an edge transport picture has been supported by many experiments. One also found that the edge excitations in the IQH states are described by a chiral 1D Fermi liquid theory. Here, the authors review the dynamical theory of the edge excitations in the FQH effects

Microtubule nucleation and organization in dendrites

Science.gov (United States)

Delandre, Caroline; Amikura, Reiko; Moore, Adrian W.

2016-01-01

ABSTRACT Dendrite branching is an essential process for building complex nervous systems. It determines the number, distribution and integration of inputs into a neuron, and is regulated to create the diverse dendrite arbor branching patterns characteristic of different neuron types. The microtubule cytoskeleton is critical to provide structure and exert force during dendrite branching. It also supports the functional requirements of dendrites, reflected by differential microtubule architectural organization between neuron types, illustrated here for sensory neurons. Both anterograde and retrograde microtubule polymerization occur within growing dendrites, and recent studies indicate that branching is enhanced by anterograde microtubule polymerization events in nascent branches. The polarities of microtubule polymerization events are regulated by the position and orientation of microtubule nucleation events in the dendrite arbor. Golgi outposts are a primary microtubule nucleation center in dendrites and share common nucleation machinery with the centrosome. In addition, pre-existing dendrite microtubules may act as nucleation sites. We discuss how balancing the activities of distinct nucleation machineries within the growing dendrite can alter microtubule polymerization polarity and dendrite branching, and how regulating this balance can generate neuron type-specific morphologies. PMID:27097122

Nucleation versus instability race in strained films

Science.gov (United States)

Liu, Kailang; Berbezier, Isabelle; David, Thomas; Favre, Luc; Ronda, Antoine; Abbarchi, Marco; Voorhees, Peter; Aqua, Jean-Noël

2017-10-01

Under the generic term "Stranski-Krastanov" are grouped two different growth mechanisms of SiGe quantum dots. They result from the self-organized Asaro-Tiller-Grinfel'd (ATG) instability at low strain, while at high strain, from a stochastic nucleation. While these regimes are well known, we elucidate here the origin of the transition between these two pathways thanks to a joint theoretical and experimental work. Nucleation is described within the master equation framework. By comparing the time scales for ATG instability development and three-dimensional (3D) nucleation onset, we demonstrate that the transition between these two regimes is simply explained by the crossover between their divergent evolutions. Nucleation exhibits a strong exponential deviation at low strain while ATG behaves only algebraically. The associated time scale varies with exp(1 /x4) for nucleation, while it only behaves as 1 /x8 for the ATG instability. Consequently, at high (low) strain, nucleation (instability) occurs faster and inhibits the alternate evolution. It is then this different kinetic evolution which explains the transition from one regime to the other. Such a kinetic view of the transition between these two 3D growth regimes was not provided before. The crossover between nucleation and ATG instability is found to occur both experimentally and theoretically at a Ge composition around 50% in the experimental conditions used here. Varying the experimental conditions and/or the system parameters does not allow us to suppress the transition. This means that the SiGe quantum dots always grow via ATG instability at low strain and nucleation at high strain. This result is important for the self-organization of quantum dots.

Tunable magnetic states on the zigzag edges of hydrogenated and halogenated group-IV nanoribbons

Science.gov (United States)

Chuang, Feng-Chuan; Wang, Tzu-Cheng; Hsu, Chia-Hsiu; Huang, Zhi-Quan; Su, Wan-Sheng; Guo, Guang-Yu

The magnetic and electronic properties of hydrogenated and halogenated group-IV zigzag nanoribbons (ZNRs) are investigated by first-principles density functional calculations. Fascinatingly, we find that all the ZNRs have magnetic edges with a rich variety of electronic and magnetic properties tunable by selecting the parent and passivating elements as well as controlling the magnetization direction and external strain. In particular, the electric property of the edge band structure can be tuned from the conducting to insulating with a band gap up to 0.7 eV, depending on the parent and passivating elements as well as the applied strain, magnetic configuration and magnetization orientation. The last controllability would allow us to develop magnetic on-off nano-switches. Furthermore, ZNRs such as SiI, Ge, GeI and SnH, have fully spin-polarized metallic edge states and thus are promising materials for spintronics. The calculated magnetocrystalline anisotropy energy can be as large as 9 meV/edge-site, being 2000 time greater than that of bulk Ni and Fe ( 5 μeV/atom), and thus has great potential for high density magneto-electric data-storage devices. Finally, the calculated exchange coupling strength and thus magnetic transition temperature increases as the applied strain goes from -5 % to 5 %. Our findings thus show that these ZNRs would have exciting applications in next-generation electronic and spintronic nano-devices.

Do protein crystals nucleate within dense liquid clusters?

International Nuclear Information System (INIS)

Maes, Dominique; Vorontsova, Maria A.; Potenza, Marco A. C.; Sanvito, Tiziano; Sleutel, Mike; Giglio, Marzio; Vekilov, Peter G.

2015-01-01

The evolution of protein-rich clusters and nucleating crystals were characterized by dynamic light scattering (DLS), confocal depolarized dynamic light scattering (cDDLS) and depolarized oblique illumination dark-field microscopy. Newly nucleated crystals within protein-rich clusters were detected directly. These observations indicate that the protein-rich clusters are locations for crystal nucleation. Protein-dense liquid clusters are regions of high protein concentration that have been observed in solutions of several proteins. The typical cluster size varies from several tens to several hundreds of nanometres and their volume fraction remains below 10 −3 of the solution. According to the two-step mechanism of nucleation, the protein-rich clusters serve as locations for and precursors to the nucleation of protein crystals. While the two-step mechanism explained several unusual features of protein crystal nucleation kinetics, a direct observation of its validity for protein crystals has been lacking. Here, two independent observations of crystal nucleation with the proteins lysozyme and glucose isomerase are discussed. Firstly, the evolutions of the protein-rich clusters and nucleating crystals were characterized simultaneously by dynamic light scattering (DLS) and confocal depolarized dynamic light scattering (cDDLS), respectively. It is demonstrated that protein crystals appear following a significant delay after cluster formation. The cDDLS correlation functions follow a Gaussian decay, indicative of nondiffusive motion. A possible explanation is that the crystals are contained inside large clusters and are driven by the elasticity of the cluster surface. Secondly, depolarized oblique illumination dark-field microscopy reveals the evolution from liquid clusters without crystals to newly nucleated crystals contained in the clusters to grown crystals freely diffusing in the solution. Collectively, the observations indicate that the protein-rich clusters in

The Leipzig Ice Nucleation chamber Comparison (LINC): An overview of ice nucleation measurements observed with four on-line ice nucleation devices

Science.gov (United States)

Kohn, Monika; Wex, Heike; Grawe, Sarah; Hartmann, Susan; Hellner, Lisa; Herenz, Paul; Welti, André; Stratmann, Frank; Lohmann, Ulrike; Kanji, Zamin A.

2016-04-01

Mixed-phase clouds (MPCs) are found to be the most relevant cloud type leading to precipitation in mid-latitudes. The formation of ice crystals in MPCs is not completely understood. To estimate the effect of aerosol particles on the radiative properties of clouds and to describe ice nucleation in models, the specific properties of aerosol particles acting as ice nucleating particles (INPs) still need to be identified. A number of devices are able to measure INPs in the lab and in the field. However, methods can be very different and need to be tested under controlled conditions with respect to aerosol generation and properties in order to standardize measurement and data analysis approaches for subsequent ambient measurements. Here, we present an overview of the LINC campaign hosted at TROPOS in September 2015. We compare four ice nucleation devices: PINC (Portable Ice Nucleation Chamber, Chou et al., 2011) and SPIN (SPectrometer for Ice Nuclei) are operated in deposition nucleation and condensation freezing mode. LACIS (Leipzig Aerosol Cloud Interaction Simulator, Hartmann et al., 2011) and PIMCA (Portable Immersion Mode Cooling chamber) measure in the immersion freezing mode. PIMCA is used as a vertical extension to PINC and allows activation and droplet growth prior to exposure to the investigated ice nucleation temperature. Size-resolved measurements of multiple aerosol types were performed including pure mineral dust (K-feldspar, kaolinite) and biological particles (Birch pollen washing waters) as well as some of them after treatment with sulfuric or nitric acid prior to experiments. LACIS and PIMCA-PINC operated in the immersion freezing mode showed very good agreement in the measured frozen fraction (FF). For the comparison between PINC and SPIN, which were scanning relative humidity from below to above water vapor saturation, an agreement was found for the obtained INP concentration. However, some differences were observed, which may result from ice

Nucleation of colloidal crystals on configurable seed structures

NARCIS (Netherlands)

Hermes, M; Vermolen, E.C.M.; Leunissen, M.E.; Vossen, D.L.J.; van Oostrum, P.D.J.; Dijkstra, M.; van Blaaderen, A.

2011-01-01

Nucleation is an important stage in the growth of crystals. During this stage, the structure and orientation of a crystal are determined. However, short time- and length-scales make nucleation poorly understood. Micrometer-sized colloidal particles form an ideal model system to study nucleation due

Dynamics of ice nucleation on water repellent surfaces.

Science.gov (United States)

Alizadeh, Azar; Yamada, Masako; Li, Ri; Shang, Wen; Otta, Shourya; Zhong, Sheng; Ge, Liehui; Dhinojwala, Ali; Conway, Ken R; Bahadur, Vaibhav; Vinciquerra, A Joseph; Stephens, Brian; Blohm, Margaret L

2012-02-14

Prevention of ice accretion and adhesion on surfaces is relevant to many applications, leading to improved operation safety, increased energy efficiency, and cost reduction. Development of passive nonicing coatings is highly desirable, since current antiicing strategies are energy and cost intensive. Superhydrophobicity has been proposed as a lead passive nonicing strategy, yet the exact mechanism of delayed icing on these surfaces is not clearly understood. In this work, we present an in-depth analysis of ice formation dynamics upon water droplet impact on surfaces with different wettabilities. We experimentally demonstrate that ice nucleation under low-humidity conditions can be delayed through control of surface chemistry and texture. Combining infrared (IR) thermometry and high-speed photography, we observe that the reduction of water-surface contact area on superhydrophobic surfaces plays a dual role in delaying nucleation: first by reducing heat transfer and second by reducing the probability of heterogeneous nucleation at the water-substrate interface. This work also includes an analysis (based on classical nucleation theory) to estimate various homogeneous and heterogeneous nucleation rates in icing situations. The key finding is that ice nucleation delay on superhydrophobic surfaces is more prominent at moderate degrees of supercooling, while closer to the homogeneous nucleation temperature, bulk and air-water interface nucleation effects become equally important. The study presented here offers a comprehensive perspective on the efficacy of textured surfaces for nonicing applications.

Modelling the role of compositional fluctuations in nucleation kinetics

International Nuclear Information System (INIS)

Ženíšek, J.; Kozeschnik, E.; Svoboda, J.; Fischer, F.D.

2015-01-01

The classical nucleation theory of precipitate nucleation in interstitial/substitutional alloys is applied to account for the influence of spatial A–B composition fluctuations in an A–B–C matrix on the kinetics of nucleation of (A,B) 3 C precipitates. A and B are substitutional elements in the matrix and C is an interstitial component, assumed to preferentially bind to B atoms. All lattice sites are considered as potential nucleation sites. The fluctuations of chemical composition result in a local variation of the nucleation probability. The nucleation sites are eliminated from the system if they are located in a C-depleted diffusion zone belonging to an already nucleated and growing precipitate. The chemistry is that of an Fe–Cr–C system, and the specific interface energy is treated as a free parameter. Random, regular and homogeneous A–B distributions in the matrix are simulated and compared for various values of the interface energy. An increasing enhancement of the role of compositional fluctuations on nucleation kinetics with increasing interface energy and decreasing chemical driving force is observed

Tuning Ice Nucleation with Supercharged Polypeptides

NARCIS (Netherlands)

Yang, Huige; Ma, Chao; Li, Kaiyong; Liu, Kai; Loznik, Mark; Teeuwen, Rosalie; van Hest, Jan C. M.; Zhou, Xin; Herrmann, Andreas; Wang, Jianjun

2016-01-01

Supercharged unfolded polypeptides (SUPs) are exploited for controlling ice nucleation via tuning the nature of charge and charge density of SUPs. The results show that positively charged SUPs facilitate ice nucleation, while negatively charged ones suppress it. Moreover, the charge density of the

Ice nucleation rates near ˜225 K

Science.gov (United States)

Amaya, Andrew J.; Wyslouzil, Barbara E.

2018-02-01

We have measured the ice nucleation rates, Jice, in supercooled nano-droplets with radii ranging from 6.6 nm to 10 nm and droplet temperatures, Td, ranging from 225 K to 204 K. The initial temperature of the 10 nm water droplets is ˜250 K, i.e., well above the homogeneous nucleation temperature for micron sized water droplets, TH ˜235 K. The nucleation rates increase systematically from ˜1021 cm-3 s-1 to ˜1022 cm-3 s-1 in this temperature range, overlap with the nucleation rates of Manka et al. [Phys. Chem. Chem. Phys. 14, 4505 (2012)], and suggest that experiments with larger droplets would extrapolate smoothly the rates of Hagen et al. [J. Atmos. Sci. 38, 1236 (1981)]. The sharp corner in the rate data as temperature drops is, however, difficult to match with available theory even if we correct classical nucleation theory and the physical properties of water for the high internal pressure of the nanodroplets.

Uncovering edge states and electrical inhomogeneity in MoS2 field-effect transistors.

Science.gov (United States)

Wu, Di; Li, Xiao; Luan, Lan; Wu, Xiaoyu; Li, Wei; Yogeesh, Maruthi N; Ghosh, Rudresh; Chu, Zhaodong; Akinwande, Deji; Niu, Qian; Lai, Keji

2016-08-02

The understanding of various types of disorders in atomically thin transition metal dichalcogenides (TMDs), including dangling bonds at the edges, chalcogen deficiencies in the bulk, and charges in the substrate, is of fundamental importance for TMD applications in electronics and photonics. Because of the imperfections, electrons moving on these 2D crystals experience a spatially nonuniform Coulomb environment, whose effect on the charge transport has not been microscopically studied. Here, we report the mesoscopic conductance mapping in monolayer and few-layer MoS2 field-effect transistors by microwave impedance microscopy (MIM). The spatial evolution of the insulator-to-metal transition is clearly resolved. Interestingly, as the transistors are gradually turned on, electrical conduction emerges initially at the edges before appearing in the bulk of MoS2 flakes, which can be explained by our first-principles calculations. The results unambiguously confirm that the contribution of edge states to the channel conductance is significant under the threshold voltage but negligible once the bulk of the TMD device becomes conductive. Strong conductance inhomogeneity, which is associated with the fluctuations of disorder potential in the 2D sheets, is also observed in the MIM images, providing a guideline for future improvement of the device performance.

Janus effect of antifreeze proteins on ice nucleation.

Science.gov (United States)

Liu, Kai; Wang, Chunlei; Ma, Ji; Shi, Guosheng; Yao, Xi; Fang, Haiping; Song, Yanlin; Wang, Jianjun

2016-12-20

The mechanism of ice nucleation at the molecular level remains largely unknown. Nature endows antifreeze proteins (AFPs) with the unique capability of controlling ice formation. However, the effect of AFPs on ice nucleation has been under debate. Here we report the observation of both depression and promotion effects of AFPs on ice nucleation via selectively binding the ice-binding face (IBF) and the non-ice-binding face (NIBF) of AFPs to solid substrates. Freezing temperature and delay time assays show that ice nucleation is depressed with the NIBF exposed to liquid water, whereas ice nucleation is facilitated with the IBF exposed to liquid water. The generality of this Janus effect is verified by investigating three representative AFPs. Molecular dynamics simulation analysis shows that the Janus effect can be established by the distinct structures of the hydration layer around IBF and NIBF. Our work greatly enhances the understanding of the mechanism of AFPs at the molecular level and brings insights to the fundamentals of heterogeneous ice nucleation.

Immersion freezing of ice nucleation active protein complexes

Directory of Open Access Journals (Sweden)

S. Hartmann

2013-06-01

Full Text Available Utilising the Leipzig Aerosol Cloud Interaction Simulator (LACIS, the immersion freezing behaviour of droplet ensembles containing monodisperse particles, generated from a Snomax™ solution/suspension, was investigated. Thereto ice fractions were measured in the temperature range between −5 °C to −38 °C. Snomax™ is an industrial product applied for artificial snow production and contains Pseudomonas syringae} bacteria which have long been used as model organism for atmospheric relevant ice nucleation active (INA bacteria. The ice nucleation activity of such bacteria is controlled by INA protein complexes in their outer membrane. In our experiments, ice fractions increased steeply in the temperature range from about −6 °C to about −10 °C and then levelled off at ice fractions smaller than one. The plateau implies that not all examined droplets contained an INA protein complex. Assuming the INA protein complexes to be Poisson distributed over the investigated droplet populations, we developed the CHESS model (stoCHastic modEl of similar and poiSSon distributed ice nuclei which allows for the calculation of ice fractions as function of temperature and time for a given nucleation rate. Matching calculated and measured ice fractions, we determined and parameterised the nucleation rate of INA protein complexes exhibiting class III ice nucleation behaviour. Utilising the CHESS model, together with the determined nucleation rate, we compared predictions from the model to experimental data from the literature and found good agreement. We found that (a the heterogeneous ice nucleation rate expression quantifying the ice nucleation behaviour of the INA protein complex is capable of describing the ice nucleation behaviour observed in various experiments for both, Snomax™ and P. syringae bacteria, (b the ice nucleation rate, and its temperature dependence, seem to be very similar regardless of whether the INA protein complexes inducing ice

Energetics of dislocation nucleation under a nanoindenter

International Nuclear Information System (INIS)

Zhang Chuanli; Xu Guanshui

2005-01-01

We present an analysis of dislocation nucleation under an idealized nanoindenter based on the variational boundary integral formulation of the Peierls-Nabarro dislocation model. By solving the embryonic dislocation profiles, corresponding to the relative displacements between the two adjacent atomic layers along the slip plane, we have determined the critical conditions for athermal dislocation nucleation as well as the activation energies required to thermally activate embryonic dislocations from their stable to unstable saddle point configurations. The effect of the size of the indenter on the energetics of dislocation nucleation is quantitatively characterized. The result is compared with a simplified analysis based on the application of the Rice model for dislocation nucleation at a crack tip

Energetics of dislocation nucleation under a nanoindenter

Energy Technology Data Exchange (ETDEWEB)

Zhang Chuanli [College of Mechanical Engineering, Yangtze University, Jingzhou, Hubei 434023 (China); Department of Mechanical Engineering, University of California, Riverside, CA 92521 (United States); Xu Guanshui [Department of Mechanical Engineering, University of California, Riverside, CA 92521 (United States)]. E-mail: guanshui.xu@ucr.edu

2005-07-25

We present an analysis of dislocation nucleation under an idealized nanoindenter based on the variational boundary integral formulation of the Peierls-Nabarro dislocation model. By solving the embryonic dislocation profiles, corresponding to the relative displacements between the two adjacent atomic layers along the slip plane, we have determined the critical conditions for athermal dislocation nucleation as well as the activation energies required to thermally activate embryonic dislocations from their stable to unstable saddle point configurations. The effect of the size of the indenter on the energetics of dislocation nucleation is quantitatively characterized. The result is compared with a simplified analysis based on the application of the Rice model for dislocation nucleation at a crack tip.

Molecular-dynamics simulations of urea nucleation from aqueous solution

Science.gov (United States)

Salvalaglio, Matteo; Perego, Claudio; Giberti, Federico; Mazzotti, Marco; Parrinello, Michele

2015-01-01

Despite its ubiquitous character and relevance in many branches of science and engineering, nucleation from solution remains elusive. In this framework, molecular simulations represent a powerful tool to provide insight into nucleation at the molecular scale. In this work, we combine theory and molecular simulations to describe urea nucleation from aqueous solution. Taking advantage of well-tempered metadynamics, we compute the free-energy change associated to the phase transition. We find that such a free-energy profile is characterized by significant finite-size effects that can, however, be accounted for. The description of the nucleation process emerging from our analysis differs from classical nucleation theory. Nucleation of crystal-like clusters is in fact preceded by large concentration fluctuations, indicating a predominant two-step process, whereby embryonic crystal nuclei emerge from dense, disordered urea clusters. Furthermore, in the early stages of nucleation, two different polymorphs are seen to compete. PMID:25492932

Molecular-dynamics simulations of urea nucleation from aqueous solution.

Science.gov (United States)

Salvalaglio, Matteo; Perego, Claudio; Giberti, Federico; Mazzotti, Marco; Parrinello, Michele

2015-01-06

Despite its ubiquitous character and relevance in many branches of science and engineering, nucleation from solution remains elusive. In this framework, molecular simulations represent a powerful tool to provide insight into nucleation at the molecular scale. In this work, we combine theory and molecular simulations to describe urea nucleation from aqueous solution. Taking advantage of well-tempered metadynamics, we compute the free-energy change associated to the phase transition. We find that such a free-energy profile is characterized by significant finite-size effects that can, however, be accounted for. The description of the nucleation process emerging from our analysis differs from classical nucleation theory. Nucleation of crystal-like clusters is in fact preceded by large concentration fluctuations, indicating a predominant two-step process, whereby embryonic crystal nuclei emerge from dense, disordered urea clusters. Furthermore, in the early stages of nucleation, two different polymorphs are seen to compete.

Molecular dynamics simulation of edge dislocation piled at cuboidal precipitate in Ni-based superalloy

International Nuclear Information System (INIS)

Yashiro, Kisaragi; Naito, Masato; Tomita, Yoshihiro

2003-01-01

In order to clarify the fundamental mechanism of dislocations in the γ/γ' microstructure of Ni-based superalloy, three molecular dynamics simulations are conducted on the behavior of edge dislocations nucleated from a free surface and proceeding in the pure Ni matrix (γ) toward cuboidal Ni 3 Al precipitates (γ') under shear force. One involves dislocations near the apices of two precipitates adjoining each other with the distance of 0.04 μm, as large as the width of the γ channel in real superalloys. Others simulate dislocations piled at the precipitates as well, however, the scale of the microstructure is smaller than that in real superalloys by one order of magnitude, and one of them have precipitates with atomistically sharp edge. Dislocations are pinned at precipitates and bowed-out in the γ channel, then they begin to penetrate into the precipitate at the edge in both the real-scale and smaller microstructures when the precipitates have blunt edges. On the other hand, an edge dislocation splits into a superpartial in the γ' precipitate and a misfit screw dislocation bridging between two adjacent precipitates at the atomistically sharp edge of γ' precipitates. It is also observed that two superpartials glide in the precipitate as a superdislocation with anti-phase boundary (APB), of which the width is evaluated to be about 4 nm. (author)

Non stationary nucleation: the model with minimal environment

OpenAIRE

Kurasov, Victor

2013-01-01

A new model to calculate the rate of nucleation is formulated. This model is based on the classical nucleation theory but considers also vapor depletion around the formed embryo. As the result the free energy has to be recalculated which brings a new expression for the nucleation rate.

Return to nucleate boiling

International Nuclear Information System (INIS)

Shumway, R.W.

1985-01-01

This paper presents a collection of TMIN (temperature of return to nucleate boiling) correlations, evaluates them under several conditions, and compares them with a wide range of data. Purpose is to obtain the best one for use in a water reactor safety computer simulator known as TRAC-B. Return to nucleate boiling can occur in a reactor accident at either high or low pressure and flow rates. Most of the correlations yield unrealistic results under some conditions. A new correlation is proposed which overcomes many of the deficiencies

A nucleator arms race: cellular control of actin assembly.

Science.gov (United States)

Campellone, Kenneth G; Welch, Matthew D

2010-04-01

For over a decade, the actin-related protein 2/3 (ARP2/3) complex, a handful of nucleation-promoting factors and formins were the only molecules known to directly nucleate actin filament formation de novo. However, the past several years have seen a surge in the discovery of mammalian proteins with roles in actin nucleation and dynamics. Newly recognized nucleation-promoting factors, such as WASP and SCAR homologue (WASH), WASP homologue associated with actin, membranes and microtubules (WHAMM), and junction-mediating regulatory protein (JMY), stimulate ARP2/3 activity at distinct cellular locations. Formin nucleators with additional biochemical and cellular activities have also been uncovered. Finally, the Spire, cordon-bleu and leiomodin nucleators have revealed new ways of overcoming the kinetic barriers to actin polymerization.

Effects of Edge on-Site Potential in a Honeycomb Topological Magnon Insulator

Science.gov (United States)

Pantaleón, Pierre A.; Xian, Yang

2018-06-01

While the deviation of the edge on-site potential from the bulk values in a magnonic topological honeycomb lattice leads to the formation of edge states in a bearded boundary, this is not the case for a zigzag termination, where no edge state is found. In a semi-infinite lattice, the intrinsic on-site interactions along the boundary sites generate an effective defect and this gives rise to Tamm-like edge states. If a nontrivial gap is induced, both Tamm-like and topologically protected edge states appear in the band structure. The effective defect can be strengthened by an external on-site potential, and the dispersion relation, velocity and magnon density of the edge states all become tunable.

Impact of surface nanostructure on ice nucleation.

Science.gov (United States)

Zhang, Xiang-Xiong; Chen, Min; Fu, Ming

2014-09-28

Nucleation of water on solid surface can be promoted noticeably when the lattice parameter of a surface matches well with the ice structure. However, the characteristic length of the surface lattice reported is generally less than 0.5 nm and is hardly tunable. In this paper, we show that a surface with nanoscale roughness can also remarkably promote ice nucleation if the characteristic length of the surface structure matches well with the ice crystal. A series of surfaces composed of periodic grooves with same depth but different widths are constructed in molecular dynamics simulations. Water cylinders are placed on the constructed surfaces and frozen at constant undercooling. The nucleation rates of the water cylinders are calculated in the simulation using the mean first-passage time method and then used to measure the nucleation promotion ability of the surfaces. Results suggest that the nucleation behavior of the supercooled water is significantly sensitive to the width of the groove. When the width of the groove matches well with the specific lengths of the ice crystal structure, the nucleation can be promoted remarkably. If the width does not match with the ice crystal, this kind of promotion disappears and the nucleation rate is even smaller than that on the smooth surface. Simulations also indicate that even when water molecules are adsorbed onto the surface structure in high-humidity environment, the solid surface can provide promising anti-icing ability as long as the characteristic length of the surface structure is carefully designed to avoid geometric match.

Heterogeneous nucleation of protein crystals on fluorinated layered silicate.

Directory of Open Access Journals (Sweden)

Keita Ino

Full Text Available Here, we describe an improved system for protein crystallization based on heterogeneous nucleation using fluorinated layered silicate. In addition, we also investigated the mechanism of nucleation on the silicate surface. Crystallization of lysozyme using silicates with different chemical compositions indicated that fluorosilicates promoted nucleation whereas the silicates without fluorine did not. The use of synthesized saponites for lysozyme crystallization confirmed that the substitution of hydroxyl groups contained in the lamellae structure for fluorine atoms is responsible for the nucleation-inducing property of the nucleant. Crystallization of twelve proteins with a wide range of pI values revealed that the nucleation promoting effect of the saponites tended to increase with increased substitution rate. Furthermore, the saponite with the highest fluorine content promoted nucleation in all the test proteins regardless of their overall net charge. Adsorption experiments of proteins on the saponites confirmed that the density of adsorbed molecules increased according to the substitution rate, thereby explaining the heterogeneous nucleation on the silicate surface.

Immersion Freezing of Aluminas: The Effect of Crystallographic Properties on Ice Nucleation

Science.gov (United States)

King, M.; Chong, E.; Freedman, M. A.

2017-12-01

Atmospheric aerosol particles serve as the nuclei for heterogeneous ice nucleation, a process that allows for ice to form at higher temperatures and lower supersaturations with respect to ice. This process is essential to the formation of ice in cirrus clouds. Heterogeneous ice nucleation is affected by many factors including the composition, crystal structure, porosity, and surface area of the particles. However, these factors are not well understood and, as such, are difficult to account for in climate models. To test the effects of crystal structure on ice nucleation, a system of transition aluminas (Al2O3) that differ only in their crystal structure, despite being compositionally similar, were tested using immersion freezing. Particles were immersed in water and placed into a temperature controlled chamber. Freezing events were then recorded as the chamber was cooled to negative 30 °. Alpha-alumina, which is a member of the hexagonal crystal system, showed a significantly higher temperature at which all particles froze in comparison to other samples. This supports the hypothesis that, since a hexagonal crystal structure is the lowest energy state for ice, hexagonal surface structures would best facilitate ice nucleation. However, a similar sample of hexagonal chi-alumina did not show the same results. Further analysis of the samples will be done to characterize surface structures and composition. These conflicting data sets raise interesting questions about the effect of other surface features, such as surface area and porosity, on ice nucleation.

One-way propagation of bulk states and robust edge states in photonic crystals with broken inversion and time-reversal symmetries

Science.gov (United States)

Lu, Jin-Cheng; Chen, Xiao-Dong; Deng, Wei-Min; Chen, Min; Dong, Jian-Wen

2018-07-01

The valley is a flexible degree of freedom for light manipulation in photonic systems. In this work, we introduce the valley concept in magnetic photonic crystals with broken inversion symmetry. One-way propagation of bulk states is demonstrated by exploiting the pseudo-gap where bulk states only exist at one single valley. In addition, the transition between Hall and valley-Hall nontrivial topological phases is also studied in terms of the competition between the broken inversion and time-reversal symmetries. At the photonic boundary between two topologically distinct photonic crystals, we illustrate the one-way propagation of edge states and demonstrate their robustness against defects.

Minimum energy path for the nucleation of misfit dislocations in Ge/Si(0 0 1) heteroepitaxy

International Nuclear Information System (INIS)

Trushin, O; Maras, E; Jónsson, H; Ala-Nissila, T; Stukowski, A; Granato, E; Ying, S C

2016-01-01

A possible mechanism for the formation of a 90° misfit dislocation at the Ge/Si(0 0 1) interface through homogeneous nucleation is identified from atomic scale calculations where a minimum energy path connecting the coherent epitaxial state and a final state with a 90° misfit dislocation is found using the nudged elastic band method. The initial path is generated using a repulsive bias activation procedure in a model system including 75 000 atoms. The energy along the path exhibits two maxima in the energy. The first maximum occurs as a 60° dislocation nucleates. The intermediate minimum corresponds to an extended 60° dislocation. The subsequent energy maximum occurs as a second 60° dislocation nucleates in a complementary, mirror glide plane, simultaneously starting from the surface and from the first 60° dislocation. The activation energy of the nucleation of the second dislocation is 30% lower than that of the first one showing that the formation of the second 60° dislocation is aided by the presence of the first one. The simulations represent a step towards unraveling the formation mechanism of 90° dislocations, an important issue in the design of growth procedures for strain released Ge overlayers on Si(1 0 0) surfaces, and more generally illustrate an approach that can be used to gain insight into the mechanism of complex nucleation paths of extended defects in solids. (paper)

Structure of edge-state inner products in the fractional quantum Hall effect

Science.gov (United States)

Fern, R.; Bondesan, R.; Simon, S. H.

2018-04-01

We analyze the inner products of edge state wave functions in the fractional quantum Hall effect, specifically for the Laughlin and Moore-Read states. We use an effective description for these inner products given by a large-N expansion ansatz proposed in a recent work by J. Dubail, N. Read, and E. Rezayi [Phys. Rev. B 86, 245310 (2012), 10.1103/PhysRevB.86.245310]. As noted by these authors, the terms in this ansatz can be constrained using symmetry, a procedure we perform to high orders. We then check this conjecture by calculating the overlaps exactly for small system sizes and compare the numerics with our high-order expansion. We find the effective description to be very accurate.

Heterogeneous ice nucleation and phase transition of viscous α-pinene secondary organic aerosol

Science.gov (United States)

Ignatius, Karoliina; Kristensen, Thomas B.; Järvinen, Emma; Nichman, Leonid; Fuchs, Claudia; Gordon, Hamish; Herenz, Paul; Hoyle, Christopher R.; Duplissy, Jonathan; Baltensperger, Urs; Curtius, Joachim; Donahue, Neil M.; Gallagher, Martin W.; Kirkby, Jasper; Kulmala, Markku; Möhler, Ottmar; Saathoff, Harald; Schnaiter, Martin; Virtanen, Annele; Stratmann, Frank

2016-04-01

There are strong indications that particles containing secondary organic aerosol (SOA) exhibit amorphous solid or semi-solid phase states in the atmosphere. This may facilitate deposition ice nucleation and thus influence cirrus cloud properties. Global model simulations of monoterpene SOA particles suggest that viscous biogenic SOA are indeed present in regions where cirrus cloud formation takes place. Hence, they could make up an important contribution to the global ice nucleating particle (INP) budget. However, experimental ice nucleation studies of biogenic SOA are scarce. Here, we investigated the ice nucleation ability of viscous SOA particles at the CLOUD (Cosmics Leaving OUtdoor Droplets) experiment at CERN (Ignatius et al., 2015, Järvinen et al., 2015). In the CLOUD chamber, the SOA particles were produced from the ozone initiated oxidation of α-pinene at temperatures in the range from -38 to -10° C at 5-15 % relative humidity with respect to water (RHw) to ensure their formation in a highly viscous phase state, i.e. semi-solid or glassy. We found that particles formed and grown in the chamber developed an asymmetric shape through coagulation. As the RHw was increased to between 35 % at -10° C and 80 % at -38° C, a transition to spherical shape was observed with a new in-situ optical method. This transition confirms previous modelling of the viscosity transition conditions. The ice nucleation ability of SOA particles was investigated with a new continuous flow diffusion chamber SPIN (Spectrometer for Ice Nuclei) for different SOA particle sizes. For the first time, we observed heterogeneous ice nucleation of viscous α-pinene SOA in the deposition mode for ice saturation ratios between 1.3 and 1.4, significantly below the homogeneous freezing limit. The maximum frozen fractions found at temperatures between -36.5 and -38.3° C ranged from 6 to 20 % and did not depend on the particle surface area. References Ignatius, K. et al., Heterogeneous ice

Thermal interaction effect on nucleation site distribution in subcooled boiling

International Nuclear Information System (INIS)

Zou, Ling; Jones, Barclay

2012-01-01

An experimental work on subcooled boiling of refrigerant, R134a, to examine nucleation site distributions on both copper and stainless steel heating surfaces was performed. In order to obtain high fidelity active nucleation site density and distribution data, a high-speed digital camera was utilized to record bubble emission images from a view normal to heating surfaces. Statistical analyses on nucleation site data were done and their statistical distributions were obtained. Those experimentally observed nucleation site distributions were compared to the random spatial Poisson distribution. The comparisons showed that, rather than purely random, active nucleation site distributions on boiling surfaces are relatively more uniform. Experimental results also showed that on the copper heating surface, nucleation site distributions are slightly more uniform than on the stainless steel surface. This was concluded as the results of thermal interactions between nucleation sites with different solid thermal conductivities. A two dimensional thermal interaction model was then developed to quantitatively examine the thermal interactions between nucleation sites. The results give a reasonable explanation to the experimental observation on nucleation site distributions.

AEROSOL NUCLEATION AND GROWTH DURING LAMINAR TUBE FLOW: MAXIMUM SATURATIONS AND NUCLEATION RATES. (R827354C008)

Science.gov (United States)

An approximate method of estimating the maximum saturation, the nucleation rate, and the total number nucleated per second during the laminar flow of a hot vapour–gas mixture along a tube with cold walls is described. The basis of the approach is that the temperature an...

Edge reconstruction effect in pristine and H-passivated zigzag silicon carbide nanoribbons.

Science.gov (United States)

Lou, Ping

2011-10-14

The edge reconstruction effect of the zigzag silicon carbide nanoribbons (zz SiC NRs) to a stable line of alternatively fused seven and five membered rings without and with H passivation have been studied using first principles density functional theory (DFT). The both side's edges of the pristine SiC are respectively terminated by Si and C atoms and are called the Si-edge and the C-edge, respectively. In the un-passivated systems, the C-edge reconstructed (Crc) could effectively lower the edge energy of the system, while the Si-edge reconstructed (Sirc) could raise the edge energy of the system. Thus, the Crc edge is the best edge for the edge reconstruction of the system, while the both edge reconstructed (brc) system is the metastability. Moreover, the brc system has a nonmagnetic metallic state, whereas the Crc system, as well as Sirc system, has a ferromagnetic metallic state. The edge reconstructed destroys the magnetic moment of the corresponding edge atoms. The magnetic moment arises from the unreconstructed zigzag edges. The pristine zz edge system has a ferrimagnetic metallic state. However, in the H-passivated systems, the unreconstructed zigzag edge (zz-H) is the best edge. The Crc-H system is the metastability. The Sirc-H system has only slightly higher energy than the Crc-H system, whereas the brc-H system of the pristine SiC NR has the highest edge energy. Thus, the H passivation would prevent the occurrence of edge reconstruction. Moreover, H passivation induces a metal-semiconductor transition in the zz and brc SiC NRs. Additionally, except for brc-H system which has non-magnetic semiconducting state, the zz-H, Crc-H, and Sirc-H systems have the magnetic state.

Magnetotransport Properties of Graphene Nanoribbons with Zigzag Edges

Science.gov (United States)

Wu, Shuang; Liu, Bing; Shen, Cheng; Li, Si; Huang, Xiaochun; Lu, Xiaobo; Chen, Peng; Wang, Guole; Wang, Duoming; Liao, Mengzhou; Zhang, Jing; Zhang, Tingting; Wang, Shuopei; Yang, Wei; Yang, Rong; Shi, Dongxia; Watanabe, Kenji; Taniguchi, Takashi; Yao, Yugui; Wang, Weihua; Zhang, Guangyu

2018-05-01

The determination of the electronic structure by edge geometry is unique to graphene. In theory, an evanescent nonchiral edge state is predicted at the zigzag edges of graphene. Up to now, the approach used to study zigzag-edged graphene has mostly been limited to scanning tunneling microscopy. The transport properties have not been revealed. Recent advances in hydrogen plasma-assisted "top-down" fabrication of zigzag-edged graphene nanoribbons (Z-GNRs) have allowed us to investigate edge-related transport properties. In this Letter, we report the magnetotransport properties of Z-GNRs down to ˜70 nm wide on an h -BN substrate. In the quantum Hall effect regime, a prominent conductance peak is observed at Landau ν =0 , which is absent in GNRs with nonzigzag edges. The conductance peak persists under perpendicular magnetic fields and low temperatures. At a zero magnetic field, a nonlocal voltage signal, evidenced by edge conduction, is detected. These prominent transport features are closely related to the observable density of states at the hydrogen-etched zigzag edge of graphene probed by scanning tunneling spectroscopy, which qualitatively matches the theoretically predicted electronic structure for zigzag-edged graphene. Our study gives important insights for the design of new edge-related electronic devices.

Understanding the edge effect in wetting: a thermodynamic approach.

Science.gov (United States)

Fang, Guoping; Amirfazli, A

2012-06-26

Edge effect is known to hinder spreading of a sessile drop. However, the underlying thermodynamic mechanisms responsible for the edge effect still is not well-understood. In this study, a free energy model has been developed to investigate the energetic state of drops on a single pillar (from upright frustum to inverted frustum geometries). An analysis of drop free energy levels before and after crossing the edge allows us to understand the thermodynamic origin of the edge effect. In particular, four wetting cases for a drop on a single pillar with different edge angles have been determined by understanding the characteristics of FE plots. A wetting map describing the four wetting cases is given in terms of edge angle and intrinsic contact angle. The results show that the free energy barrier observed near the edge plays an important role in determining the drop states, i.e., (1) stable or metastable drop states at the pillar's edge, and (2) drop collapse by liquid spilling over the edge completely or staying at an intermediate sidewall position of the pillar. This thermodynamic model presents an energetic framework to describe the functioning of the so-called "re-entrant" structures. Results show good consistency with the literature and expand the current understanding of Gibbs' inequality condition.

Plasmons on the edge of MoS2 nanostructures

DEFF Research Database (Denmark)

Andersen, Kirsten; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer

2014-01-01

Using ab initio calculations we predict the existence of one-dimensional (1D), atomically confined plasmons at the edges of a zigzag MoS2 nanoribbon. The strongest plasmon originates from a metallic edge state localized on the sulfur dimers decorating the Mo edge of the ribbon. A detailed analysis...... of the dielectric function reveals that the observed deviations from the ideal 1D plasmon behavior result from single-particle transitions between the metallic edge state and the valence and conduction bands of the MoS2 sheet. The Mo and S edges of the ribbon are clearly distinguishable in calculated spatially...... resolved electron energy loss spectrum owing to the different plasmonic properties of the two edges. The edge plasmons could potentially be utilized for tuning the photocatalytic activity of MoS2 nanoparticles....

Design and properties of a novel nucleating agent for isotactic polypropylene

International Nuclear Information System (INIS)

Lv, Zhiping; Yang, Yunfei; Wu, Ran; Tong, Yuchao

2012-01-01

Highlights: ► Three new nucleating agents which is structurally similar to Al-PTBBA were prepared. ► These three nucleating agents were very effective in increasing T c and X c of iPP. ► Great improvement of mechanical properties of nucleated iPP was also obtained. ► Nucleating agent TSD was the most effective nucleating agent for iPP. -- Abstract: Three new nucleating agents TB, TD and TSD (titanate of benzoate or 4-tert-Butylbenzoate) were prepared. Isotactic polypropylene (iPP) nucleated were studied by using thermogravimetry analysis (TGA), X-ray diffraction analysis (XRD), differential scanning calorimetry (DSC) and polarized light microscopy (PLM). The mechanical properties and Vicat softening temperature (VST) of iPP were also tested. The results indicated that these three nucleating agents were very effective in increasing the crystallization temperature (T c ) and crystallinity (X c ) of iPP. Mechanical properties of nucleated iPP were improved remarkably, especially nucleating agent TSD.

Nucleation, growth and transport modelling of helium bubbles under nuclear irradiation in lead–lithium with the self-consistent nucleation theory and surface tension corrections

International Nuclear Information System (INIS)

Fradera, J.; Cuesta-López, S.

2013-01-01

Highlights: • The work presented in this manuscript provides a reliable computational tool to quantify the He complex phenomena in a HCLL. • A model based on the self-consistent nucleation theory (SCT) is exposed. It includes radiation induced nucleation modelling and surface tension corrections. • Results informed reinforce the necessity of conducting experiments to determine nucleation conditions and bubble transport parameters in LM breeders. • Our findings and model provide a good qualitative insight into the helium nucleation phenomenon in LM systems for fusion technology and can be used to identify key system parameters. -- Abstract: Helium (He) nucleation in liquid metal breeding blankets of a DT fusion reactor may have a significant impact regarding system design, safety and operation. Large He production rates are expected due to tritium (T) fuel self-sufficiency requirement, as both, He and T, are produced at the same rate. Low He solubility, local high concentrations, radiation damage and fluid discontinuities, among other phenomena, may yield the necessary conditions for He nucleation. Hence, He nucleation may have a significant impact on T inventory and may lower the T breeding ratio. A model based on the self-consistent nucleation theory (SCT) with a surface tension curvature correction model has been implemented in OpenFOAM ® CFD code. A modification through a single parameter of the necessary nucleation condition is proposed in order to take into account all the nucleation triggering phenomena, specially radiation induced nucleation. Moreover, the kinetic growth model has been adapted so as to allow for the transition from a critical cluster to a macroscopic bubble with a diffusion growth process. Limitations and capabilities of the models are shown by means of zero-dimensional simulations and sensitivity analyses to key parameters under HCLL breeding unit conditions. Results provide a good qualitative insight into the helium nucleation

Nucleation, growth and transport modelling of helium bubbles under nuclear irradiation in lead–lithium with the self-consistent nucleation theory and surface tension corrections

Energy Technology Data Exchange (ETDEWEB)

Fradera, J., E-mail: jfradera@ubu.es; Cuesta-López, S., E-mail: scuesta@ubu.es

2013-12-15

Highlights: • The work presented in this manuscript provides a reliable computational tool to quantify the He complex phenomena in a HCLL. • A model based on the self-consistent nucleation theory (SCT) is exposed. It includes radiation induced nucleation modelling and surface tension corrections. • Results informed reinforce the necessity of conducting experiments to determine nucleation conditions and bubble transport parameters in LM breeders. • Our findings and model provide a good qualitative insight into the helium nucleation phenomenon in LM systems for fusion technology and can be used to identify key system parameters. -- Abstract: Helium (He) nucleation in liquid metal breeding blankets of a DT fusion reactor may have a significant impact regarding system design, safety and operation. Large He production rates are expected due to tritium (T) fuel self-sufficiency requirement, as both, He and T, are produced at the same rate. Low He solubility, local high concentrations, radiation damage and fluid discontinuities, among other phenomena, may yield the necessary conditions for He nucleation. Hence, He nucleation may have a significant impact on T inventory and may lower the T breeding ratio. A model based on the self-consistent nucleation theory (SCT) with a surface tension curvature correction model has been implemented in OpenFOAM{sup ®} CFD code. A modification through a single parameter of the necessary nucleation condition is proposed in order to take into account all the nucleation triggering phenomena, specially radiation induced nucleation. Moreover, the kinetic growth model has been adapted so as to allow for the transition from a critical cluster to a macroscopic bubble with a diffusion growth process. Limitations and capabilities of the models are shown by means of zero-dimensional simulations and sensitivity analyses to key parameters under HCLL breeding unit conditions. Results provide a good qualitative insight into the helium

Edge Singularities and Quasilong-Range Order in Nonequilibrium Steady States

Science.gov (United States)

De Nardis, Jacopo; Panfil, Miłosz

2018-05-01

The singularities of the dynamical response function are one of the most remarkable effects in many-body interacting systems. However in one dimension these divergences only exist strictly at zero temperature, making their observation very difficult in most cold atomic experimental settings. Moreover the presence of a finite temperature destroys another feature of one-dimensional quantum liquids: the real space quasilong-range order in which the spatial correlation functions exhibit power-law decay. We consider a nonequilibrium protocol where two interacting Bose gases are prepared either at different temperatures or chemical potentials and then joined. We show that the nonequilibrium steady state emerging at large times around the junction displays edge singularities in the response function and quasilong-range order.

Classical nucleation theory in the phase-field crystal model.

Science.gov (United States)

Jreidini, Paul; Kocher, Gabriel; Provatas, Nikolas

2018-04-01

A full understanding of polycrystalline materials requires studying the process of nucleation, a thermally activated phase transition that typically occurs at atomistic scales. The numerical modeling of this process is problematic for traditional numerical techniques: commonly used phase-field methods' resolution does not extend to the atomic scales at which nucleation takes places, while atomistic methods such as molecular dynamics are incapable of scaling to the mesoscale regime where late-stage growth and structure formation takes place following earlier nucleation. Consequently, it is of interest to examine nucleation in the more recently proposed phase-field crystal (PFC) model, which attempts to bridge the atomic and mesoscale regimes in microstructure simulations. In this work, we numerically calculate homogeneous liquid-to-solid nucleation rates and incubation times in the simplest version of the PFC model, for various parameter choices. We show that the model naturally exhibits qualitative agreement with the predictions of classical nucleation theory (CNT) despite a lack of some explicit atomistic features presumed in CNT. We also examine the early appearance of lattice structure in nucleating grains, finding disagreement with some basic assumptions of CNT. We then argue that a quantitatively correct nucleation theory for the PFC model would require extending CNT to a multivariable theory.

Thermokinetics of heterogeneous droplet nucleation on conically textured substrates.

Science.gov (United States)

Singha, Sanat K; Das, Prasanta K; Maiti, Biswajit

2015-11-28

Within the framework of the classical theory of heterogeneous nucleation, a thermokinetic model is developed for line-tension-associated droplet nucleation on conical textures considering growth or shrinkage of the formed cluster due to both interfacial and peripheral monomer exchange and by considering different geometric configurations. Along with the principle of free energy extremization, Katz kinetic approach has been employed to study the effect of substrate conicity and wettability on the thermokinetics of heterogeneous water droplet nucleation. Not only the peripheral tension is found to have a considerable effect on the free energy barrier but also the substrate hydrophobicity and hydrophilicity are observed to switch over their roles between conical crest and trough for different growth rates of the droplet. Besides, the rate of nucleation increases and further promotes nucleation for negative peripheral tension as it diminishes the free energy barrier appreciably. Moreover, nucleation inhibition can be achievable for positive peripheral tension due to the enhancement of the free energy barrier. Analyzing all possible geometric configurations, the hydrophilic narrower conical cavity is found to be the most preferred nucleation site. These findings suggest a physical insight into the context of surface engineering for the promotion or the suppression of nucleation on real or engineered substrates.

Nucleation path of helium bubbles in metals during irradiation

International Nuclear Information System (INIS)

Morishita, Kazunori

2008-01-01

Thermodynamical formalization is made for description of the nucleation and growth of helium bubbles in metals during irradiation. The proposed formalization is available or evaluating both microstructural changes in fusion first wall materials where helium is produced by (n, α) nuclear transmutation reactions, and those in fusion divertor materials where helium particles with low energy are directly implanted. Calculated nucleation barrier is significantly reduced by the presence of helium, showing that a helium bubble with an appropriate number of helium atoms depending on bubble size can nucleate without any large nucleation barriers, even at a condition where an empty void has very large nucleation barrier without helium. With the proposed thermodynamical formalization, the nucleation and growth process of helium bubbles in iron during irradiation is simulated by the kinetic Monte-Carlo (KMC) technique. It shows the nucleation path of a helium bubble on the (N He , N V ) space as functions of temperatures and the concentration of helium in the matrix, where N He and N V are the number of helium atoms and vacancies in the helium bubble, respectively. Bubble growth rates depend on the nucleation path and suggest that two different mechanisms operate for bubble growth: one is controlled by vacancy diffusion and the other is controlled by interstitial helium diffusion. (author)

Classical nucleation theory in the phase-field crystal model

Science.gov (United States)

Jreidini, Paul; Kocher, Gabriel; Provatas, Nikolas

2018-04-01

A full understanding of polycrystalline materials requires studying the process of nucleation, a thermally activated phase transition that typically occurs at atomistic scales. The numerical modeling of this process is problematic for traditional numerical techniques: commonly used phase-field methods' resolution does not extend to the atomic scales at which nucleation takes places, while atomistic methods such as molecular dynamics are incapable of scaling to the mesoscale regime where late-stage growth and structure formation takes place following earlier nucleation. Consequently, it is of interest to examine nucleation in the more recently proposed phase-field crystal (PFC) model, which attempts to bridge the atomic and mesoscale regimes in microstructure simulations. In this work, we numerically calculate homogeneous liquid-to-solid nucleation rates and incubation times in the simplest version of the PFC model, for various parameter choices. We show that the model naturally exhibits qualitative agreement with the predictions of classical nucleation theory (CNT) despite a lack of some explicit atomistic features presumed in CNT. We also examine the early appearance of lattice structure in nucleating grains, finding disagreement with some basic assumptions of CNT. We then argue that a quantitatively correct nucleation theory for the PFC model would require extending CNT to a multivariable theory.

Using the thermal diffusion cloud chamber to study the ion-induced nucleation by radon decay

International Nuclear Information System (INIS)

Wu, Yefei.

1991-01-01

Thermal diffusion cloud chamber is steady-state device and has been extensively used for nucleation research. In order to study the ion-induced nucleation by radon decay, a new chamber was designed with improved both upper and bottom plates, the system of circulating fluid, the gasketting, the temperature measurement and the insulation. An alternative method of using oxygen as carrier gas was examined. Therefore, the heavy carrier gas including nitrogen, oxygen, neon, argon and air can be used to study radon radiolysis-induced nucleation for the water or organic compounds in the TDCC. The effects of the pressure and temperature ranges on the density, supersaturation, temperature and partial pressure profile for the water-oxygen-helium in the TDCC have been examined. Based on the classical theory, the rate profile of ion-induced nucleation by radon decays was calculated and compared with the homogeneous nucleation. From measured indoor concentrations of Volatile Organic Compounds (VOC), thermodynamic theory models were used to assess the possibility that these compounds will form ultrafine particles in indoor air by ion-induced nucleation. The energy, number of molecules and equilibrium radius of clusters have been calculated based on Such and Thomson theories. These two sets of values have been compared. Ion cluster radii corresponding to 1--3 VOC molecules are in range of 3--5 x 10 -8 cm. 43 refs., 18 figs., 5 tabs

Fast diffusion and nucleation of the amorphous phase in Ni--Zr films

International Nuclear Information System (INIS)

Ehrhart, P.; Averback, R.S.; Hahn, H.; Yadavalli, S.; Flynn, C.P.

1988-01-01

The nucleation of the amorphous phase by solid-state reactions has been investigated on single-crystal Zr films grown by molecular beam epitaxy and covered in situ with either polycrystalline Ni, amorphous (a-) NiZr, or single-crystalline Zr 99 N 01 films. Interfacial reactions were investigated by backscattering analysis or secondary ion mass spectroscopy. The amorphizing reaction occurred only in the specimen with the a-NiZr overlayer, although fast Ni diffusion through the single-crystalline Zr layer was observed in all three specimens. The nucleation behavior of a-NiZr is attributed to the combination of high-Ni and low-Zr mobility in crystalline Zr

Nucleation Characteristics in Physical Experiments/explosions

International Nuclear Information System (INIS)

Henry, R.E.; Fauske, Hans K.

1976-01-01

Large-scale vapor explosion experiments have shown that intimate contact between hot and cold liquids, and a temperature upon contact that is greater than the spontaneous nucleation temperature of the system, are two necessary conditions for the onset of large scale vapor explosions. A model, based on spontaneous nucleation of the homogeneous type, has been proposed to describe the relevant processes and the resulting energetics for explosive boiling systems. The model considers that spontaneous nucleation cannot occur either during the relief time for constant volume heating or until the thermal boundary layer is sufficiently thick to support a vapor cavity of the critical size. After nucleation, bubble growth does not occur until an acoustic wave establishes a pressure gradient in the cold liquid. These considerations lead to the prediction that, for a given temperature, drops greater than a critical size will remain in film boiling due to coalescence of vapor nuclei and drops smaller than this value will wet and be captured by the hot liquid surface. These results are compared to small drop data for well-wetted systems and excellent agreement is obtained between the observed behavior and the model predictions. In conclusion: A model, based on spontaneous nucleation, has been proposed to describe vaporization potential and behavior upon contact in a liquid/liquid system. This behavior is determined by the size of the liquid mass, single-phase pressurization and acoustic relief, nucleation frequency due to random density fluctuations, the initiation of unstable growth and acoustic relief, and the development of the thermal boundary layer in the cold liquid. The proposed model predicts that the stability of a given size drop upon intimate contact with another liquid is extremely dependent upon the interface temperature. For low interface temperatures, large masses will be captured by the hot liquid and the resulting vaporization rates will be extremely low because

Sensitivity of warm-frontal processes to cloud-nucleating aerosol concentrations

Science.gov (United States)

Igel, Adele L.; Van Den Heever, Susan C.; Naud, Catherine M.; Saleeby, Stephen M.; Posselt, Derek J.

2013-01-01

An extratropical cyclone that crossed the United States on 9-11 April 2009 was successfully simulated at high resolution (3-km horizontal grid spacing) using the Colorado State University Regional Atmospheric Modeling System. The sensitivity of the associated warm front to increasing pollution levels was then explored by conducting the same experiment with three different background profiles of cloud-nucleating aerosol concentration. To the authors' knowledge, no study has examined the indirect effects of aerosols on warm fronts. The budgets of ice, cloud water, and rain in the simulation with the lowest aerosol concentrations were examined. The ice mass was found to be produced in equal amounts through vapor deposition and riming, and the melting of ice produced approximately 75% of the total rain. Conversion of cloud water to rain accounted for the other 25%. When cloud-nucleating aerosol concentrations were increased, significant changes were seen in the budget terms, but total precipitation remained relatively constant. Vapor deposition onto ice increased, but riming of cloud water decreased such that there was only a small change in the total ice production and hence there was no significant change in melting. These responses can be understood in terms of a buffering effect in which smaller cloud droplets in the mixed-phase region lead to both an enhanced vapor deposition and decreased riming efficiency with increasing aerosol concentrations. Overall, while large changes were seen in the microphysical structure of the frontal cloud, cloud-nucleating aerosols had little impact on the precipitation production of the warm front.

Properties on the edge: graphene edge energies, edge stresses, edge warping, and the Wulff shape of graphene flakes

International Nuclear Information System (INIS)

Branicio, Paulo S; Jhon, Mark H; Gan, Chee Kwan; Srolovitz, David J

2011-01-01

It has been shown that the broken bonds of an unreconstructed graphene edge generate compressive edge stresses leading to edge warping. Here, we investigate edge energies and edge stresses of graphene nanoribbons with arbitrary orientations from armchair to zigzag, considering both flat and warped edge shapes in the presence and absence of hydrogen. We use the second generation reactive empirical bond order potential to calculate the edge energies and stresses for clean and hydrogenated edges. Using these energies, we perform a Wulff construction to determine the equilibrium shapes of flat graphene flakes as a function of hydrogen chemical potential. While edge stresses for clean, flat edges are compressive, they become tensile if allowed to warp. Conversely, we find that edge energies change little (∼1%) with edge warping. Hydrogenation of the edges virtually eliminates both the edge energy and edge stresses. For warped edges an approximately linear relationship is found between amplitudes and wavelengths. The equilibrium shape of a graphene flake is determined by the value of the hydrogen chemical potential. For very small (and large) values of it the flakes have a nearly hexagonal (dodecagon) shape with zigzag oriented edges, while for intermediate values graphene flakes are found with complex shapes

Damage nucleation in Si during ion irradiation

International Nuclear Information System (INIS)

Holland, O.W.; Fathy, D.; Narayan, J.

1984-01-01

Damage nucleation in single crystals of silicon during ion irradiation is investigated. Experimental results and mechanisms for damage nucleation during both room and liquid nitrogen temperature irradiation with different mass ions are discussed. It is shown that the accumulation of damage during room temperature irradiation depends on the rate of implantation. These dose rate effects are found to decrease in magnitude as the mass of the ions is increased. The significance of dose rate effects and their mass dependence on nucleation mechanisms is discussed

Nanowires and nanoneedles nucleation on vicinal substrate

Energy Technology Data Exchange (ETDEWEB)

Zhang, Xu, E-mail: zhangxubetter@gmail.com [Henan Key Laboratory of Laser and Opto-electric Information Technology, School of Information Engineering, Zhengzhou University, Zhengzhou 450052 (China); Xie, Dan; Huang, Genling [Zhengzhou Railway Vocational and Technical College, Zhengzhou 450052 (China); Sun, Xiao-Hong [Henan Key Laboratory of Laser and Opto-electric Information Technology, School of Information Engineering, Zhengzhou University, Zhengzhou 450052 (China)

2015-01-01

An analytic stress-driven nucleation model of nanowires (NWs) and nanoneedles (NNs) growing on a mismatched vicinal substrate is proposed. It is demonstrated that the formation enthalpy of NWs and NNs is a function of three independent variables, the base radius, aspect ratio and miscut angle of the vicinal surface. Theoretical analysis shows that the minimum nucleation barrier of an island decreases with increment of substrate misorientation, which means the nucleation of islands on a vicinal substrate is more favorable than that on a flat substrate.

Nucleation and growth of fatigue cracks in magnesium alloys of different structure

International Nuclear Information System (INIS)

Grinberg, N.M.; Serdyuk, V.A.; Malinkina, T.I.; Kamyshkov, A.S.

1982-01-01

Duration of the fatigue crack nucleation and growth rate have been in a wide range of stress intensity factor variations for MA2-1, MA2-1 hp (higher purity), MA12, (T2, T6 and T8), MA15, IMB6, MA21 magnesium alloys of different composition and structural state. The threshold and criti- cal values of stress intensity factors, Ksub(th) and Ksub(fc) are determined for those alloys, and morphology of fracture is studied at different stages of crack growth. Duration of the nucleation stage of a fatigue crack, the rate and micromechanisms of its growth are found to depedend on alloying and structural state of magnesium alloys. The best crack resistance characteristics has the MA2-1 alloy, the poorest - MA12 (T2) alloy. It is stated that thermal treatment by hardening and ageing increases the resistance of the MA12 alloy to fatigue fracture and the MA2-1 alloy of higher purity gives poorer parameters of crack resistance [ru

Mammalian amyloidogenic proteins promote prion nucleation in yeast.

Science.gov (United States)

Chandramowlishwaran, Pavithra; Sun, Meng; Casey, Kristin L; Romanyuk, Andrey V; Grizel, Anastasiya V; Sopova, Julia V; Rubel, Aleksandr A; Nussbaum-Krammer, Carmen; Vorberg, Ina M; Chernoff, Yury O

2018-03-02

Fibrous cross-β aggregates (amyloids) and their transmissible forms (prions) cause diseases in mammals (including humans) and control heritable traits in yeast. Initial nucleation of a yeast prion by transiently overproduced prion-forming protein or its (typically, QN-rich) prion domain is efficient only in the presence of another aggregated (in most cases, QN-rich) protein. Here, we demonstrate that a fusion of the prion domain of yeast protein Sup35 to some non-QN-rich mammalian proteins, associated with amyloid diseases, promotes nucleation of Sup35 prions in the absence of pre-existing aggregates. In contrast, both a fusion of the Sup35 prion domain to a multimeric non-amyloidogenic protein and the expression of a mammalian amyloidogenic protein that is not fused to the Sup35 prion domain failed to promote prion nucleation, further indicating that physical linkage of a mammalian amyloidogenic protein to the prion domain of a yeast protein is required for the nucleation of a yeast prion. Biochemical and cytological approaches confirmed the nucleation of protein aggregates in the yeast cell. Sequence alterations antagonizing or enhancing amyloidogenicity of human amyloid-β (associated with Alzheimer's disease) and mouse prion protein (associated with prion diseases), respectively, antagonized or enhanced nucleation of a yeast prion by these proteins. The yeast-based prion nucleation assay, developed in our work, can be employed for mutational dissection of amyloidogenic proteins. We anticipate that it will aid in the identification of chemicals that influence initial amyloid nucleation and in searching for new amyloidogenic proteins in a variety of proteomes. © 2018 by The American Society for Biochemistry and Molecular Biology, Inc.

Trapping crystal nucleation of cholesterol monohydrate

DEFF Research Database (Denmark)

Solomonov, I.; Weygand, M.J.; Kjær, K.

2005-01-01

Crystalline nucleation of cholesterol at the air-water interface has been studied via grazing incidence x-ray diffraction using synchrotron radiation. The various stages of cholesterol molecular assembly from monolayer to three bilayers incorporating interleaving hydrogen-bonded water layers......, at least initially, an intralayer cholesterol rearrangement in a single-crystal-to-single-crystal transition. The preferred nucleation of the monoclinic phase of cholesterol . H2O followed by transformation to the stable monohydrate phase may be associated with an energetically more stable cholesterol...... bilayer arrangement of the former and a more favorable hydrogen-bonding arrangement of the latter. The relevance of this nucleation process of cholesterol monohydrate to pathological crystallization of cholesterol from cell biomembranes is discussed....

A parameterization of cloud droplet nucleation

International Nuclear Information System (INIS)

Ghan, S.J.; Chuang, C.; Penner, J.E.

1993-01-01

Droplet nucleation is a fundamental cloud process. The number of aerosols activated to form cloud droplets influences not only the number of aerosols scavenged by clouds but also the size of the cloud droplets. Cloud droplet size influences the cloud albedo and the conversion of cloud water to precipitation. Global aerosol models are presently being developed with the intention of coupling with global atmospheric circulation models to evaluate the influence of aerosols and aerosol-cloud interactions on climate. If these and other coupled models are to address issues of aerosol-cloud interactions, the droplet nucleation process must be adequately represented. Here we introduce a droplet nucleation parametrization that offers certain advantages over the popular Twomey (1959) parameterization

Aerosol nucleation induced by a high energy particle beam

DEFF Research Database (Denmark)

Enghoff, Martin Andreas Bødker; Pedersen, Jens Olaf Pepke; Uggerhøj, Ulrik I.

The effect of ions in aerosol nucleation is a subject where much remains to be discovered. That ions can enhance nucleation has been shown by theory, observations, and experiments. However, the exact mechanism still remains to be determined. One question is if the nature of the ionization affects...... the nucleation. This is an essential question since many experiments have been performed using radioactive sources that ionize differently than the cosmic rays which are responsible for the majority of atmospheric ionization. Here we report on an experimental study of sulphuric acid aerosol nucleation under near...... atmospheric conditions using a 580 MeV electron beam to ionize the volume of the reaction chamber. We find a clear and significant contribution from ion induced nucleation and consider this to be an unambiguous observation of the ion-effect on aerosol nucleation using a particle beam under conditions not far...

Modelling the stochastic behaviour of primary nucleation.

Science.gov (United States)

Maggioni, Giovanni Maria; Mazzotti, Marco

2015-01-01

We study the stochastic nature of primary nucleation and how it manifests itself in a crystallisation process at different scales and under different operating conditions. Such characteristics of nucleation are evident in many experiments where detection times of crystals are not identical, despite identical experimental conditions, but instead are distributed around an average value. While abundant experimental evidence has been reported in the literature, a clear theoretical understanding and an appropriate modelling of this feature is still missing. In this contribution, we present two models describing a batch cooling crystallisation, where the interplay between stochastic nucleation and deterministic crystal growth is described differently in each. The nucleation and growth rates of the two models are estimated by a comprehensive set of measurements of paracetamol crystallisation from aqueous solution in a 1 mL vessel [Kadam et al., Chemical Engineering Science, 2012, 72, 10-19]. Both models are applied to the cooling crystallisation process above under different operating conditions, i.e. different volumes, initial concentrations, cooling rates. The advantages and disadvantages of the two approaches are illustrated and discussed, with particular reference to their use across scales of nucleation rate measured in very small crystallisers.

A method for analyzing the non-stationary nucleation and overall transition kinetics: A case of water

International Nuclear Information System (INIS)

Mokshin, Anatolii V.; Galimzyanov, Bulat N.

2014-01-01

We present the statistical method as a direct extension of the mean first-passage time concept to the analysis of molecular dynamics simulation data of a phase transformation. According to the method, the mean first-passage time trajectories for the first (i = 1) as well as for the subsequent (i = 2, 3, 4,…) nucleation events should be extracted that allows one to calculate the time-dependent nucleation rate, the critical value of the order parameter (the critical size), the waiting times for the nucleation events, and the growth law of the nuclei – i.e., all the terms, which are usually necessary to characterize the overall transition kinetics. There are no restrictions in the application of the method by the specific thermodynamic regions; and the nucleation rate parameters are extracted according to their basic definitions. The method differs from the Wedekind-Bartell scheme and its modification [A. V. Mokshin and B. N. Galimzyanov, J. Phys. Chem. B 116, 11959 (2012)], where the passage-times for the first (largest) nucleus are evaluated only and where the average waiting time for the first nucleation event is accessible instead of the true steady-state nucleation time scale. We demonstrate an efficiency of the method by its application to the analysis of the vapor-to-liquid transition kinetics in water at the different temperatures. The nucleation rate/time characteristics and the droplet growth parameters are computed on the basis of the coarse-grained molecular dynamics simulation data

Aerosol nucleation induced by a high energy particle beam

DEFF Research Database (Denmark)

Enghoff, Martin Andreas Bødker; Pedersen, Jens Olaf Pepke; Uggerhøj, Ulrik I.

2011-01-01

We have studied sulfuric acid aerosol nucleation in an atmospheric pressure reaction chamber using a 580 MeV electron beam to ionize the volume of the reaction chamber. We find a clear contribution from ion-induced nucleation and consider this to be the first unambiguous observation of the ion......-effect on aerosol nucleation using a particle beam under conditions that resemble the Earth's atmosphere. By comparison with ionization using a gamma source we further show that the nature of the ionizing particles is not important for the ion-induced component of the nucleation. This implies that inexpensive...... ionization sources - as opposed to expensive accelerator beams - can be used for investigations of ion-induced nucleation....

Latent heat transport and microlayer evaporation in nucleate boiling

International Nuclear Information System (INIS)

Jawurek, H.H.

1977-08-01

Part 1 of this work provides a broad overview and, where possible, a quantitative assessment of the complex physical processes which together constitute the mechanism of nucleate boiling heat transfer. It is shown that under a wide range of conditions the primary surface-to-liquid heat flows within an area of bubble influence are so redistributed as to manifest themselves predominantly as latent heat transport, that is, as vaporisation into attached bubbles. Part 2 deals in greater detail with one of the component processes of latent heat transport, namely microlayer evaporation. A literature review reveals the need for synchronised records of microlayer geometry versus time and of normal bubble growth and departure. An apparatus developed to provide such records is described. High-speed cine interference photography from beneath and through a transparent heating surface provided details of microlayer geometry and an image reflection system synchronised these records with the bubble profile views. Results are given for methanol and ethanol boiling at sub-atmospheric pressures and at various heat fluxes and bulk subcoolings. In all cases it is found that microlayers were of sub-micron thickness, that microlayer thinning was restricted to the inner layer edge (with the thickness elsewhere remaining constant or increasing with time) and that the contribution of this visible evaporation to the total vapour flow into bubbles was negligible. The observation of thickening towards the outer microlayer edge, however, demonstrates that a liquid replenishment flow occurred simultaneously with the evaporation process

Atmospheric nucleation: highlights of the EUCAARI project and future directions

Directory of Open Access Journals (Sweden)

V.-M. Kerminen

2010-11-01

Full Text Available Within the project EUCAARI (European Integrated project on Aerosol Cloud Climate and Air Quality interactions, atmospheric nucleation was studied by (i developing and testing new air ion and cluster spectrometers, (ii conducting homogeneous nucleation experiments for sulphate and organic systems in the laboratory, (iii investigating atmospheric nucleation mechanism under field conditions, and (iv applying new theoretical and modelling tools for data interpretation and development of parameterisations. The current paper provides a synthesis of the obtained results and identifies the remaining major knowledge gaps related to atmospheric nucleation. The most important technical achievement of the project was the development of new instruments for measuring sub-3 nm particle populations, along with the extensive application of these instruments in both the laboratory and the field. All the results obtained during EUCAARI indicate that sulphuric acid plays a central role in atmospheric nucleation. However, also vapours other than sulphuric acid are needed to explain the nucleation and the subsequent growth processes, at least in continental boundary layers. Candidate vapours in this respect are some organic compounds, ammonia, and especially amines. Both our field and laboratory data demonstrate that the nucleation rate scales to the first or second power of the nucleating vapour concentration(s. This agrees with the few earlier field observations, but is in stark contrast with classical thermodynamic nucleation theories. The average formation rates of 2-nm particles were found to vary by almost two orders of magnitude between the different EUCAARI sites, whereas the formation rates of charged 2-nm particles varied very little between the sites. Overall, our observations are indicative of frequent, yet moderate, ion-induced nucleation usually outweighed by much stronger neutral nucleation events in the continental lower troposphere. The most concrete

Nucleation and Growth Kinetics from LaMer Burst Data.

Science.gov (United States)

Chu, Daniel B K; Owen, Jonathan S; Peters, Baron

2017-10-12

In LaMer burst nucleation, the individual nucleation events happen en masse, quasi-simultaneously, and at nearly identical homogeneous conditions. These properties make LaMer burst nucleation important for applications that require monodispersed particles and also for theoretical analyses. Sugimoto and co-workers predicted that the number of nuclei generated during a LaMer burst depends only on the solute supply rate and the growth rate, independent of the nucleation kinetics. Some experiments confirm that solute supply kinetics control the number of nuclei, but flaws in the original theoretical analysis raise questions about the predicted roles of growth and nucleation kinetics. We provide a rigorous analysis of the coupled equations that govern concentrations of nuclei and solutes. Our analysis confirms that the number of nuclei is largely determined by the solute supply and growth rates, but our predicted relationship differs from that of Sugimoto et al. Moreover, we find that additional nucleus size dependent corrections should emerge in systems with slow growth kinetics. Finally, we show how the nucleation kinetics determine the particle size distribution. We suggest that measured particle size distributions might therefore provide ways to test theoretical models of homogeneous nucleation kinetics.

Nucleation in As2Se3 glass studied by DSC

International Nuclear Information System (INIS)

Svoboda, Roman; Málek, Jiří

2014-01-01

Highlights: • Nucleation behavior of As 2 Se 3 glass was studied by DSC in dependence on particle size. • Correlation between the enthalpies of fusion and crystallization were confirmed. • Apart from classical heterogeneous nucleation a second nucleation mechanism was found. • Rapid formation of crystallization centers from a damaged glassy structure occurs. • Mechanical defects seem to partially suppress the CNT nucleation process. - Abstract: Differential scanning calorimetry was used to study nucleation behavior in As 2 Se 3 glass, dependent on particle size. The nucleation process was examined for a series of different coarse powders; the nucleation rate was estimated from the proportion of the crystalline material fraction. The enthalpy of fusion was utilized in this respect, and a correlation between ΔH m and ΔH c was confirmed. Two mechanisms of nucleus formation were found: classical heterogeneous nucleation (following CNT) and so-called “activation” of mechanically-induced defects. The latter appears to represent rapid formation of crystallization centers from a damaged glassy structure, where complete saturation occurs for fine powders in the range of 195–235 °C. A high amount of mechanical defects, on the other hand, was found to partially suppress the CNT nucleation process

Nanoscale-Agglomerate-Mediated Heterogeneous Nucleation.

Science.gov (United States)

Cha, Hyeongyun; Wu, Alex; Kim, Moon-Kyung; Saigusa, Kosuke; Liu, Aihua; Miljkovic, Nenad

2017-12-13

Water vapor condensation on hydrophobic surfaces has received much attention due to its ability to rapidly shed water droplets and enhance heat transfer, anti-icing, water harvesting, energy harvesting, and self-cleaning performance. However, the mechanism of heterogeneous nucleation on hydrophobic surfaces remains poorly understood and is attributed to defects in the hydrophobic coating exposing the high surface energy substrate. Here, we observe the formation of high surface energy nanoscale agglomerates on hydrophobic coatings after condensation/evaporation cycles in ambient conditions. To investigate the deposition dynamics, we studied the nanoscale agglomerates as a function of condensation/evaporation cycles via optical and field emission scanning electron microscopy (FESEM), microgoniometric contact angle measurements, nucleation statistics, and energy dispersive X-ray spectroscopy (EDS). The FESEM and EDS results indicated that the nanoscale agglomerates stem from absorption of sulfuric acid based aerosol particles inside the droplet and adsorption of volatile organic compounds such as methanethiol (CH 3 SH), dimethyl disulfide (CH 3 SSCH), and dimethyl trisulfide (CH 3 SSSCH 3 ) on the liquid-vapor interface during water vapor condensation, which act as preferential sites for heterogeneous nucleation after evaporation. The insights gained from this study elucidate fundamental aspects governing the behavior of both short- and long-term heterogeneous nucleation on hydrophobic surfaces, suggest previously unexplored microfabrication and air purification techniques, and present insights into the challenges facing the development of durable dropwise condensing surfaces.

Nucleation, Melting Behaviour and Mechanical Properties of Poly(L ...

African Journals Online (AJOL)

Anew category of nucleating agent for poly(L-lactic acid) (PLLA) was developed. An organic nucleating agent; N,N'-bis(benzoyl) suberic acid dihydrazide (NA) was synthesized from benzoyl hydrazine and suberoyl chloride which was deprived from suberic acid via acylation. The nucleation, melting behaviour and ...

Urediospores of rust fungi are ice nucleation active at > -10 °C and harbor ice nucleation active bacteria

Science.gov (United States)

Morris, C. E.; Sands, D. C.; Glaux, C.; Samsatly, J.; Asaad, S.; Moukahel, A. R.; Gonçalves, F. L. T.; Bigg, E. K.

2013-04-01

Various features of the biology of the rust fungi and of the epidemiology of the plant diseases they cause illustrate the important role of rainfall in their life history. Based on this insight we have characterized the ice nucleation activity (INA) of the aerially disseminated spores (urediospores) of this group of fungi. Urediospores of this obligate plant parasite were collected from natural infections of 7 species of weeds in France, from coffee in Brazil and from field and greenhouse-grown wheat in France, the USA, Turkey and Syria. Immersion freezing was used to determine freezing onset temperatures and the abundance of ice nuclei in suspensions of washed spores. Microbiological analyses of spores from France, the USA and Brazil, and subsequent tests of the ice nucleation activity of the bacteria associated with spores were deployed to quantify the contribution of bacteria to the ice nucleation activity of the spores. All samples of spores were ice nucleation active, having freezing onset temperatures as high as -4 °C. Spores in most of the samples carried cells of ice nucleation-active strains of the bacterium Pseudomonas syringae (at rates of less than 1 bacterial cell per 100 urediospores), but bacterial INA accounted for only a small fraction of the INA observed in spore suspensions. Changes in the INA of spore suspensions after treatment with lysozyme suggest that the INA of urediospores involves a polysaccharide. Based on data from the literature, we have estimated the concentrations of urediospores in air at cloud height and in rainfall. These quantities are very similar to those reported for other biological ice nucleators in these same substrates. However, at cloud level convective activity leads to widely varying concentrations of particles of surface origin, so that mean concentrations can underestimate their possible effects on clouds. We propose that spatial and temporal concentrations of biological ice nucleators active at temperatures > -10 �

Urediospores of Puccinia spp. and other rusts are warm-temperature ice nucleators and harbor ice nucleation active bacteria

Science.gov (United States)

Morris, C. E.; Sands, D. C.; Glaux, C.; Samsatly, J.; Asaad, S.; Moukahel, A. R.; Gonçalves, F. L. T.; Bigg, E. K.

2012-10-01

In light of various features of the biology of the rust fungi and of the epidemiology of the plant diseases they cause that illustrate the important role of rainfall in their life history, we have characterized the ice nucleation activity (INA) of the aerially disseminated spores (urediospores) of this group of fungi. Urediospores of this obligate plant parasite were collected from natural infections from 7 species of weeds in France, from coffee in Brazil and from field and greenhouse-grown wheat in France, the USA, Turkey and Syria. Immersion freezing was used to determine freezing onset temperatures and the abundance of ice nuclei in suspensions of washed spores. Microbiological analyses of spores and subsequent tests of the ice nucleation activity of the bacteria associated with spores were deployed to quantify the contribution of bacteria to the ice nucleation activity of the spores. All samples of spores were ice nucleation active having freezing onset temperatures as warm as -4 °C. Spores in most of the samples carried cells of ice nucleation-active strains of the bacterium Pseudomonas syringae (at rates of less than 1 bacterial cell per 100 urediospores), but bacterial INA accounted for only a small fraction of the INA observed in spore suspensions. Changes in the INA of spore suspensions after treatment with lysozyme suggest that the INA of urediospores involves a polysaccharide. Based on data from the literature, we have estimated the concentrations of urediospores in air at cloud height and in rainfall. These quantities are very similar to those reported for other biological ice nucleators in these same substrates. We suggest that air sampling techniques have ignored the spatial and temporal variability of atmospheric concentrations that occur under conditions propitious for precipitation that could increase their local abundance intermittently. Nevertheless, we propose that the relative low abundance of warm-temperature biological ice nucleators in the

Bifurcations of edge states—topologically protected and non-protected—in continuous 2D honeycomb structures

International Nuclear Information System (INIS)

Fefferman, C L; Lee-Thorp, J P; Weinstein, M I

2016-01-01

Edge states are time-harmonic solutions to energy-conserving wave equations, which are propagating parallel to a line-defect or ‘edge’ and are localized transverse to it. This paper summarizes and extends the authors’ work on the bifurcation of topologically protected edge states in continuous two-dimensional (2D) honeycomb structures. We consider a family of Schrödinger Hamiltonians consisting of a bulk honeycomb potential and a perturbing edge potential. The edge potential interpolates between two different periodic structures via a domain wall. We begin by reviewing our recent bifurcation theory of edge states for continuous 2D honeycomb structures (http://arxiv.org/abs/1506.06111). The topologically protected edge state bifurcation is seeded by the zero-energy eigenstate of a one-dimensional Dirac operator. We contrast these protected bifurcations with (more common) non-protected bifurcations from spectral band edges, which are induced by bound states of an effective Schrödinger operator. Numerical simulations for honeycomb structures of varying contrasts and ‘rational edges’ (zigzag, armchair and others), support the following scenario: (a) for low contrast, under a sign condition on a distinguished Fourier coefficient of the bulk honeycomb potential, there exist topologically protected edge states localized transverse to zigzag edges. Otherwise, and for general edges, we expect long lived edge quasi-modes which slowly leak energy into the bulk. (b) For an arbitrary rational edge, there is a threshold in the medium-contrast (depending on the choice of edge) above which there exist topologically protected edge states. In the special case of the armchair edge, there are two families of protected edge states; for each parallel quasimomentum (the quantum number associated with translation invariance) there are edge states which propagate in opposite directions along the armchair edge. (paper)

Bifurcations of edge states—topologically protected and non-protected—in continuous 2D honeycomb structures

Science.gov (United States)

Fefferman, C. L.; Lee-Thorp, J. P.; Weinstein, M. I.

2016-03-01

Edge states are time-harmonic solutions to energy-conserving wave equations, which are propagating parallel to a line-defect or ‘edge’ and are localized transverse to it. This paper summarizes and extends the authors’ work on the bifurcation of topologically protected edge states in continuous two-dimensional (2D) honeycomb structures. We consider a family of Schrödinger Hamiltonians consisting of a bulk honeycomb potential and a perturbing edge potential. The edge potential interpolates between two different periodic structures via a domain wall. We begin by reviewing our recent bifurcation theory of edge states for continuous 2D honeycomb structures (http://arxiv.org/abs/1506.06111). The topologically protected edge state bifurcation is seeded by the zero-energy eigenstate of a one-dimensional Dirac operator. We contrast these protected bifurcations with (more common) non-protected bifurcations from spectral band edges, which are induced by bound states of an effective Schrödinger operator. Numerical simulations for honeycomb structures of varying contrasts and ‘rational edges’ (zigzag, armchair and others), support the following scenario: (a) for low contrast, under a sign condition on a distinguished Fourier coefficient of the bulk honeycomb potential, there exist topologically protected edge states localized transverse to zigzag edges. Otherwise, and for general edges, we expect long lived edge quasi-modes which slowly leak energy into the bulk. (b) For an arbitrary rational edge, there is a threshold in the medium-contrast (depending on the choice of edge) above which there exist topologically protected edge states. In the special case of the armchair edge, there are two families of protected edge states; for each parallel quasimomentum (the quantum number associated with translation invariance) there are edge states which propagate in opposite directions along the armchair edge.

Edge currents in frustrated Josephson junction ladders

Science.gov (United States)

Marques, A. M.; Santos, F. D. R.; Dias, R. G.

2016-09-01

We present a numerical study of quasi-1D frustrated Josephson junction ladders with diagonal couplings and open boundary conditions, in the large capacitance limit. We derive a correspondence between the energy of this Josephson junction ladder and the expectation value of the Hamiltonian of an analogous tight-binding model, and show how the overall superconducting state of the chain is equivalent to the minimum energy state of the tight-binding model in the subspace of one-particle states with uniform density. To satisfy the constraint of uniform density, the superconducting state of the ladder is written as a linear combination of the allowed k-states of the tight-binding model with open boundaries. Above a critical value of the parameter t (ratio between the intra-rung and inter-rung Josephson couplings) the ladder spontaneously develops currents at the edges, which spread to the bulk as t is increased until complete coverage is reached. Above a certain value of t, which varies with ladder size (t = 1 for an infinite-sized ladder), the edge currents are destroyed. The value t = 1 corresponds, in the tight-binding model, to the opening of a gap between two bands. We argue that the disappearance of the edge currents with this gap opening is not coincidental, and that this points to a topological origin for these edge current states.

The laminar flow tube reactor as a quantitative tool for nucleation studies: Experimental results and theoretical analysis of homogeneous nucleation of dibutylphthalate

International Nuclear Information System (INIS)

Mikheev, Vladimir B.; Laulainen, Nels S.; Barlow, Stephan E.; Knott, Michael; Ford, Ian J.

2000-01-01

A laminar flow tube reactor was designed and constructed to provide an accurate, quantitative measurement of a nucleation rate as a function of supersaturation and temperature. Measurements of nucleation of a supersaturated vapor of dibutylphthalate have been made for the temperature range from -30.3 to +19.1 degree sign C. A thorough analysis of the possible sources of experimental uncertainties (such as defining the correct value of the initial vapor concentration, temperature boundary conditions on the reactor walls, accuracy of the calculations of the thermodynamic parameters of the nucleation zone, and particle concentration measurement) is given. Both isothermal and the isobaric nucleation rates were measured. The experimental data obtained were compared with the measurements of other experimental groups and with theoretical predictions made on the basis of the self-consistency correction nucleation theory. Theoretical analysis, based on the first and the second nucleation theorems, is also presented. The critical cluster size and the excess of internal energy of the critical cluster are obtained. (c) 2000 American Institute of Physics

Soot Aerosol Particles as Cloud Condensation Nuclei: from Ice Nucleation Activity to Ice Crystal Morphology

Science.gov (United States)

Pirim, Claire; Ikhenazene, Raouf; Ortega, Isamel Kenneth; Carpentier, Yvain; Focsa, Cristian; Chazallon, Bertrand; Ouf, François-Xavier

2016-04-01

Emissions of solid-state particles (soot) from engine exhausts due to incomplete fuel combustion is considered to influence ice and liquid water cloud droplet activation [1]. The activity of these aerosols would originate from their ability to be important centers of ice-particle nucleation, as they would promote ice formation above water homogeneous freezing point. Soot particles are reported to be generally worse ice nuclei than mineral dust because they activate nucleation at higher ice-supersaturations for deposition nucleation and at lower temperatures for immersion freezing than ratios usually expected for homogeneous nucleation [2]. In fact, there are still numerous opened questions as to whether and how soot's physico-chemical properties (structure, morphology and chemical composition) can influence their nucleation ability. Therefore, systematic investigations of soot aerosol nucleation activity via one specific nucleation mode, here deposition nucleation, combined with thorough structural and compositional analyzes are needed in order to establish any association between the particles' activity and their physico-chemical properties. In addition, since the morphology of the ice crystals can influence their radiative properties [3], we investigated their morphology as they grow over both soot and pristine substrates at different temperatures and humidity ratios. In the present work, Combustion Aerosol STandart soot samples were produced from propane using various experimental conditions. Their nucleation activity was studied in deposition mode (from water vapor), and monitored using a temperature-controlled reactor in which the sample's relative humidity is precisely measured with a cryo-hygrometer. Formation of water/ice onto the particles is followed both optically and spectroscopically, using a microscope coupled to a Raman spectrometer. Vibrational signatures of hydroxyls (O-H) emerge when the particle becomes hydrated and are used to characterize ice

Delays due to gas diffusion in flash boiling nucleation

International Nuclear Information System (INIS)

Hanbury, W.T.; McCartney, W.S.

1976-01-01

A theoretical model to account for the time delay between decompression and nucleation in flash boiling is presented and analyzed. It shows that gas diffusion can be responsible for delayed nucleation when the critical radius for nucleation and the suspended particle size are of the same order of magnitude

Atom-Dependent Edge-Enhanced Second-Harmonic Generation on MoS2 Monolayers.

Science.gov (United States)

Lin, Kuang-I; Ho, Yen-Hung; Liu, Shu-Bai; Ciou, Jian-Jhih; Huang, Bo-Ting; Chen, Christopher; Chang, Han-Ching; Tu, Chien-Liang; Chen, Chang-Hsiao

2018-02-14

Edge morphology and lattice orientation of single-crystal molybdenum disulfide (MoS 2 ) monolayers, a transition metal dichalcogenide (TMD), possessing a triangular shape with different edges grown by chemical vapor deposition are characterized by atomic force microscopy and transmission electron microscopy. Multiphoton laser scanning microscopy is utilized to study one-dimensional atomic edges of MoS 2 monolayers with localized midgap electronic states, which result in greatly enhanced optical second-harmonic generation (SHG). Microscopic S-zigzag edge and S-Mo Klein edge (bare Mo atoms protruding from a S-zigzag edge) terminations and the edge-atom dependent resonance energies can therefore be deduced based on SHG images. Theoretical calculations based on density functional theory clearly explain the lower energy of the S-zigzag edge states compared to the corresponding S-Mo Klein edge states. Characterization of the atomic-scale variation of edge-enhanced SHG is a step forward in this full-optical and high-yield technique of atomic-layer TMDs.

A variational approach to nucleation simulation.

Science.gov (United States)

Piaggi, Pablo M; Valsson, Omar; Parrinello, Michele

2016-12-22

We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of this process impossible to study by ordinary molecular dynamics simulations. Therefore we use a recently developed enhanced sampling method [Valsson and Parrinello, Phys. Rev. Lett.113, 090601 (2014)] based on the variational determination of a bias potential. We differ from previous applications of this method in that the bias is constructed on the basis of the physical model provided by the classical theory of nucleation. We examine the technical problems associated with this approach. Our results are very satisfactory and will pave the way for calculating the nucleation rates in many systems.

Structural Basis of Actin Filament Nucleation by Tandem W Domains

Science.gov (United States)

Chen, Xiaorui; Ni, Fengyun; Tian, Xia; Kondrashkina, Elena; Wang, Qinghua; Ma, Jianpeng

2013-01-01

SUMMARY Spontaneous nucleation of actin is very inefficient in cells. To overcome this barrier, cells have evolved a set of actin filament nucleators to promote rapid nucleation and polymerization in response to specific stimuli. However, the molecular mechanism of actin nucleation remains poorly understood. This is hindered largely by the fact that actin nucleus, once formed, rapidly polymerizes into filament, thus making it impossible to capture stable multisubunit actin nucleus. Here, we report an effective double-mutant strategy to stabilize actin nucleus by preventing further polymerization. Employing this strategy, we solved the crystal structure of AMPPNP-actin in complex with the first two tandem W domains of Cordon-bleu (Cobl), a potent actin filament nucleator. Further sequence comparison and functional studies suggest that the nucleation mechanism of Cobl is probably shared by the p53 cofactor JMY, but not Spire. Moreover, the double-mutant strategy opens the way for atomic mechanistic study of actin nucleation and polymerization. PMID:23727244

Frequencies of the Edge-Magnetoplasmon Excitations in Gated Quantum Hall Edges

Science.gov (United States)

Endo, Akira; Koike, Keita; Katsumoto, Shingo; Iye, Yasuhiro

2018-06-01

We have investigated microwave transmission through the edge of quantum Hall systems by employing a coplanar waveguide (CPW) fabricated on the surface of a GaAs/AlGaAs two-dimensional electron gas (2DEG) wafer. An edge is introduced to the slot region of the CPW by applying a negative bias Vg to the central electrode (CE) and depleting the 2DEG below the CE. We observe peaks attributable to the excitation of edge magnetoplasmons (EMP) at a fundamental frequency f0 and at its harmonics if0 (i = 2,3, \\ldots ). The frequency f0 increases with decreasing Vg, indicating that EMP propagates with higher velocity for more negative Vg. The dependence of f0 on Vg is interpreted in terms of the variation in the distance between the edge state and the CE, which alters the velocity by varying the capacitive coupling between them. The peaks are observed to continue, albeit with less clarity, up to the regions of Vg where 2DEG still remains below the CE.

Recent developments in the kinetic theory of nucleation.

Science.gov (United States)

Ruckenstein, E; Djikaev, Y S

2005-12-30

A review of recent progress in the kinetics of nucleation is presented. In the conventional approach to the kinetic theory of nucleation, it is necessary to know the free energy of formation of a new-phase particle as a function of its independent variables at least for near-critical particles. Thus the conventional kinetic theory of nucleation is based on the thermodynamics of the process. The thermodynamics of nucleation can be examined by using various approaches, such as the capillarity approximation, density functional theory, and molecular simulation, each of which has its own advantages and drawbacks. Relatively recently a new approach to the kinetics of nucleation was proposed [Ruckenstein E, Nowakowski B. J Colloid Interface Sci 1990;137:583; Nowakowski B, Ruckenstein E. J Chem Phys 1991;94:8487], which is based on molecular interactions and does not employ the traditional thermodynamics, thus avoiding such a controversial notion as the surface tension of tiny clusters involved in nucleation. In the new kinetic theory the rate of emission of molecules by a new-phase particle is determined with the help of a mean first passage time analysis. This time is calculated by solving the single-molecule master equation for the probability distribution function of a surface layer molecule moving in a potential field created by the rest of the cluster. The new theory was developed for both liquid-to-solid and vapor-to-liquid phase transitions. In the former case the single-molecule master equation is the Fokker-Planck equation in the phase space which can be reduced to the Smoluchowski equation owing to the hierarchy of characteristic time scales. In the latter case, the starting master equation is a Fokker-Planck equation for the probability distribution function of a surface layer molecule with respect to both its energy and phase coordinates. Unlike the case of liquid-to-solid nucleation, this Fokker-Planck equation cannot be reduced to the Smoluchowski equation

The composition of nucleation and Aitken modes particles during coastal nucleation events: evidence for marine secondary organic contribution

Directory of Open Access Journals (Sweden)

P. Vaattovaara

2006-01-01

Full Text Available Newly-formed nanometer-sized particles have been observed at coastal and marine environments world wide. Organic species have so far not been detected in those newly-formed nucleation mode particles. In this study, we applied the ultrafine organic tandem differential mobility analyzer method to study the possible existence of an organic fraction in recently formed coastal nucleation mode particles (d<20 nm at the Mace Head research station. Furthermore, effects of those nucleation events on potential cloud condensation nuclei were studied. The coastal events were typical for the Mace Head region and they occurred at low tide conditions during efficient solar radiation and enhanced biological activity in spring 2002. Additionally, a pulse height analyzer ultrafine condensation particle counter technique was used to study the composition of newly-formed particles formed in low tide conditions during a lower biological activity in October 2002. The overall results of the ultrafine organic tandem differential mobility analyzer and the pulse height analyzer ultrafine condensation particle counter measurements indicate that those coastally/marinely formed nucleation mode particles include a remarkable fraction of secondary organic products, beside iodine oxides, which are likely to be responsible for the nucleation. During clean marine air mass conditions, the origin of those secondary organic oxidation compounds can be related to marine coast and open ocean biota and thus a major fraction of the organics may originate from biosynthetic production of alkenes such as isoprene and their oxidation driven by iodine radicals, hydroxyl radicals, acid catalysis, and ozone during efficient solar radiation. During modified marine conditions, also anthropogenic secondary organic compounds may contribute to the nucleation mode organic mass, in addition to biogenic secondary organic compounds. Thus, the ultrafine organic tandem differential mobility analyzer

Topological valley-chiral edge states of Lamb waves in elastic thin plates

Science.gov (United States)

Wang, Jian; Mei, Jun

2018-05-01

We investigate the nontrivial topology of the band structure of Lamb waves in a thin phononic crystal plate. When inversion symmetry is broken, a valley pseudospin degree of freedom is formed around K and K‧ valleys for the A0 Lamb mode, which is decoupled from the S0 and SH0 modes in the low-frequency regime. Chiral edge states are explicitly demonstrated, which are immune to defects and exhibit unidirectional transport behaviors when intervalley scattering is weak. The quantum valley Hall effect is thus simulated in a simple way in the context of Lamb waves.

Molecular dynamics simulations of nucleation and phase transitions in molecular clusters of hexafluorides

International Nuclear Information System (INIS)

Xu, S.

1993-01-01

Molecular dynamics simulations of nucleation and phase transitions in TeF 6 and SeF 6 clusters containing 100-350 molecules were carried out. Simulations successfully reproduced the crystalline structures observed in electron diffraction studies of large clusters (containing about 10 4 molecules) of the same materials. When the clusters were cooled, they spontaneously underwent the same bcc the monoclinic phase transition in simulations as in experiment, despite the million-fold difference in the time scales involved. Other transitions observed included melting and freezing. Several new techniques based on molecular translation and orientation were introduced to identify different condensed phases, to study nucleation and phase transitions, and to define characteristic temperatures of transitions. The solid-state transition temperatures decreased with cluster size in the same way as did the melting temperature, in that the depression of transition temperature was inversely proportional to the cluster radius. Rotational melting temperatures, as inferred from the rotational diffusion of molecules, coincided with those of the solid-state transition. Nucleation in liquid-solid and bcc-monoclinic transitions started in the interior of clusters on cooling, and at the surface on heating. Transition temperatures on cooling were always lower than those on heating due to the barriers to nucleation. Linear growth rates of nuclei in freezing were an order of magnitude lower than those in the bcc-monoclinic transition. Revealing evidence about the molecular behavior associated with phase changes was found. Simulations showed the formation of the actual transition complexes along the transition pathway, i.e., the critical nuclei of the new phase. These nuclei, consisting of a few dozen molecules, were distinguishable in the midst of the surrounding matter

Aerosol nucleation in an ultra-low ion density environment

DEFF Research Database (Denmark)

Pedersen, Jens Olaf Pepke; Enghoff, Martin Andreas Bødker; Paling, Sean M.

2012-01-01

Ion-induced nucleation has been studied in a deep underground ultra-low background radiation environment where the role of ions can be distinguished from alternative neutral aerosol nucleation mechanisms. Our results demonstrate that ions have a significant effect on the production of small...... sulfuric acid–water clusters over a range of sulfuric acid concentrations although neutral nucleation mechanisms remain evident at low ionization levels. The effect of ions is found both to enhance the nucleation rate of stable clusters and the initial growth rate. The effects of possible contaminations...

Nucleation in an ultra low ionisation environment

DEFF Research Database (Denmark)

Enghoff, Martin Andreas Bødker

in aerosol nucleation. By exposing a controlled volume of air to varying levels of ionising radiation, and with the minimum ionisation level vastly reduced compared to normal surface laboratory conditions, we have provided both a validation of earlier studies of ion-induced nucleation and extended...

A review of phosphate mineral nucleation in biology and geobiology.

Science.gov (United States)

Omelon, Sidney; Ariganello, Marianne; Bonucci, Ermanno; Grynpas, Marc; Nanci, Antonio

2013-10-01

Relationships between geological phosphorite deposition and biological apatite nucleation have often been overlooked. However, similarities in biological apatite and phosphorite mineralogy suggest that their chemical formation mechanisms may be similar. This review serves to draw parallels between two newly described phosphorite mineralization processes, and proposes a similar novel mechanism for biologically controlled apatite mineral nucleation. This mechanism integrates polyphosphate biochemistry with crystal nucleation theory. Recently, the roles of polyphosphates in the nucleation of marine phosphorites were discovered. Marine bacteria and diatoms have been shown to store and concentrate inorganic phosphate (Pi) as amorphous, polyphosphate granules. Subsequent release of these P reserves into the local marine environment as Pi results in biologically induced phosphorite nucleation. Pi storage and release through an intracellular polyphosphate intermediate may also occur in mineralizing oral bacteria. Polyphosphates may be associated with biologically controlled apatite nucleation within vertebrates and invertebrates. Historically, biological apatite nucleation has been attributed to either a biochemical increase in local Pi concentration or matrix-mediated apatite nucleation control. This review proposes a mechanism that integrates both theories. Intracellular and extracellular amorphous granules, rich in both calcium and phosphorus, have been observed in apatite-biomineralizing vertebrates, protists, and atremate brachiopods. These granules may represent stores of calcium-polyphosphate. Not unlike phosphorite nucleation by bacteria and diatoms, polyphosphate depolymerization to Pi would be controlled by phosphatase activity. Enzymatic polyphosphate depolymerization would increase apatite saturation to the level required for mineral nucleation, while matrix proteins would simultaneously control the progression of new biological apatite formation.

Controlled nucleation and crystallization of fluorozirconate glasses

International Nuclear Information System (INIS)

Frischat, G.H.

1993-01-01

Pt, Se, and Ag, respectively, were used as nucleating agents for a ZrF 4 -BaF 4 -YF 3 -AlF 3 glass. Nucleation and crystal growth rates were determined as a function of experimental conditions. In all cases the bulk crystals mainly consist of β-BaZrF6, leading to a relatively coarse-grained microstructure. However, in the case of Ag used as a nucleating agent, the microstructure is bimodal with an additional fine-grained crystal phase. In the cases of Se and Ag the relative crystal fraction could be developed in a controlled way between 0 and 100%

Nucleation and growth of polycrystalline SiC

DEFF Research Database (Denmark)

Kaiser, M.; Schimmel, S.; Jokubavicius, V.

2014-01-01

The nucleation and bulk growth of polycrystalline SiC in a 2 inch PVT setup using isostatic and pyrolytic graphite as substrates was studied. Textured nucleation occurs under near-thermal equilibrium conditions at the initial growth stage with hexagonal platelet shaped crystallites of 4H, 6H and 15......R polytypes. It is found that pyrolytic graphite results in enhanced texturing of the nucleating gas species. Reducing the pressure leads to growth of the crystallites until a closed polycrystalline SiC layer containing voids with a rough surface is developed. Bulk growth was conducted at 35 mbar Ar...

Viscosity of interfacial water regulates ice nucleation

International Nuclear Information System (INIS)

Li, Kaiyong; Chen, Jing; Zhang, Qiaolan; Zhang, Yifan; Xu, Shun; Zhou, Xin; Cui, Dapeng; Wang, Jianjun; Song, Yanlin

2014-01-01

Ice formation on solid surfaces is an important phenomenon in many fields, such as cloud formation and atmospheric icing, and a key factor for applications in preventing freezing. Here, we report temperature-dependent nucleation rates of ice for hydrophilic and hydrophobic surfaces. The results show that hydrophilic surface presents a lower ice nucleation rate. We develop a strategy to extract the thermodynamic parameters, J 0 and Γ, in the context of classical nucleation theory. From the extracted J 0 and Γ, we reveal the dominant role played by interfacial water. The results provide an insight into freezing mechanism on solid surfaces

Experimental study of ion-induced nucleation by radon decay

International Nuclear Information System (INIS)

He, F.; Hopke, P.K.

1993-01-01

In the environment, the presence of ions from natural radioactivity may increase the rate of new particle formation through ion-induced nucleation. A thermal diffusion cloud chamber (TDCC) has been built to experimentally study ion-induced nucleation where the ions are produced by gaseous radioactive sources. The critical supersaturation values and nucleation rates for methanol, ethanol, 1-propanol, and 1-butanol vapors on ions produced within the volume of the chamber by alpha decay of 222 Rn have been measured quantitatively at various radioactivity concentrations and supersaturations. The presence of ion tracks and the effect of an external electric field were also investigated. The alpha tracks and ion-induced nucleation formed by 222 Rn decay become visible at the critical supersaturation that is below the value needed for homogeneous nucleation. At this supersaturation, the nucleation rates increase substantially with increasing 222 Rn at low activity concentrations, but attain limiting values at higher concentrations. The experimental results indicate that the ionization by radon decay will promote ion-cluster formation and lower the free energy barriers. The formation of visible droplets is strongly dependent on the supersaturation. This study also confirms that the external electric field has a significant effect on the observed rates of nucleation

Nacre biomineralisation: A review on the mechanisms of crystal nucleation.

Science.gov (United States)

Nudelman, Fabio

2015-10-01

The wide diversity of biogenic minerals that is found in nature, each with its own morphology, mechanical properties and composition, is remarkable. In order to produce minerals that are optimally adapted for their function, biomineralisation usually occurs under strict cellular control. This control is exerted by specialised proteins and polysaccharides that assemble into a 3-dimensional organic matrix framework, forming a microenvironment where mineral deposition takes place. Molluscs are unique in that they use a striking variety of structural motifs to build their shells, each made of crystals with different morphologies and different calcium carbonate polymorphs. Much of want is known about mollusc shell formation comes from studies on the nacreous layer, or mother-of-pearl. In this review, we discuss two existing models on the nucleation of aragonite crystals during nacre formation: heteroepitaxial nucleation and mineral bridges. The heteroepitaxial nucleation model is based on the identification of chemical functional groups and aragonite-nucleating proteins at the centre of crystal imprints. It proposes that during nacre formation, each aragonite tablet nucleates independently on a nucleation site that is formed by acidic proteins and/or glycoproteins adsorbed on the chitin scaffold. The mineral bridges model is based on the identification of physical connections between the crystals in a stack, which results in a large number of crystals across several layers sharing the same crystallographic orientation. These observations suggest that there is one nucleation event per stack of tablets. Once the first crystal nucleates and reaches the top interlamellar matrix, it continues growing through pores, giving rise to the next layer of nacre, subsequently propagating into a stack. We compare both models and propose that they work in concert to control crystal nucleation in nacre. De novo crystal nucleation has to occur at least once per stack of aligned crystals

Induced Superconductivity in the Quantum Spin Hall Edge

Science.gov (United States)

Ren, Hechen; Hart, Sean; Wagner, Timo; Leubner, Philipp; Muehlbauer, Mathias; Bruene, Christoph; Buhmann, Hartmut; Molenkamp, Laurens; Yacoby, Amir

2014-03-01

Two-dimensional topological insulators have a gapped bulk and helical edge states, making it a quantum spin Hall insulator. Combining such edge states with superconductivity can be an excellent platform for observing and manipulating localized Majorana fermions. In the context of condensed matter, these are emergent electronic states that obey non-Abelian statistics and hence support fault-tolerant quantum computing. To realize such theoretical constructions, an essential step is to show these edge channels are capable of carrying coherent supercurrent. In our experiment, we fabricate Josephson junctions with HgTe/HgCdTe quantum wells, a two-dimensional material that becomes a quantum spin Hall insulator when the quantum well is thicker than 6.3 nm and the bulk density is depleted. In this regime, we observe supercurrents whose densities are confined to the edges of the junctions, with edge widths ranging from 180 nm to 408 nm. To verify the topological nature of these edges, we measure identical junctions with HgTe/HgCdTe quantum wells thinner than 6.3 nm and observe only uniform supercurrent density across the junctions. This research is supported by Microsoft Corporation Project Q, the NSF DMR-1206016, the DOE SCGF Program, the German Research Foundation, and EU ERC-AG program.

Snow-borne nanosized particles: Abundance, distribution, composition, and significance in ice nucleation processes

Science.gov (United States)

Rangel-Alvarado, Rodrigo Benjamin; Nazarenko, Yevgen; Ariya, Parisa A.

2015-11-01

Physicochemical processes of nucleation constitute a major uncertainty in understanding aerosol-cloud interactions. To improve the knowledge of the ice nucleation process, we characterized physical, chemical, and biological properties of fresh snow using a suite of state-of-the-art techniques based on mass spectrometry, electron microscopy, chromatography, and optical particle sizing. Samples were collected at two North American Arctic sites, as part of international campaigns (2006 and 2009), and in the city of Montreal, Canada, over the last decade. Particle size distribution analyses, in the range of 3 nm to 10 µm, showed that nanosized particles are the most numerous (38-71%) in fresh snow, with a significant portion (11 to 19%) less than 100 nm in size. Particles with diameters less than 200 nm consistently exhibited relatively high ice-nucleating properties (on average ranged from -19.6 ± 2.4 to -8.1 ± 2.6°C). Chemical analysis of the nanosized fraction suggests that they contain bioorganic materials, such as amino acids, as well as inorganic compounds with similar characteristics to mineral dust. The implication of nanoparticle ubiquity and abundance in diverse snow ecosystems are discussed in the context of their importance in understanding atmospheric nucleation processes.

Nucleation at high pressure I: Theoretical considerations.

NARCIS (Netherlands)

Luijten, C.C.M.; Dongen, van M.E.H.

1999-01-01

A theoretical approach is presented that accounts for the influence of high pressure background gases on the vapor-to-liquid nucleation process. The key idea is to treat the carrier gas pressure as a perturbation parameter that modifies the properties of the nucleating substance. Two important

Theoretical Studies Of Nucleation Kinetics And Nanodroplet Microstructure

International Nuclear Information System (INIS)

Wilemski, Gerald

2009-01-01

The goals of this project were to (1) explore ways of bridging the gap between fundamental molecular nucleation theories and phenomenological approaches based on thermodynamic reasoning, (2) test and improve binary nucleation theory, and (3) provide the theoretical underpinning for a powerful new experimental technique, small angle neutron scattering (SANS) from nanodroplet aerosols, that can probe the compositional structure of nanodroplets. This report summarizes the accomplishments of this project in realizing these goals. Publications supported by this project fall into three general categories: (1) theoretical work on nucleation theory (2) experiments and modeling of nucleation and condensation in supersonic nozzles, and (3) experimental and theoretical work on nanodroplet structure and neutron scattering. These publications are listed and briefly summarized in this report.

Two types of amorphous protein particles facilitate crystal nucleation.

Science.gov (United States)

Yamazaki, Tomoya; Kimura, Yuki; Vekilov, Peter G; Furukawa, Erika; Shirai, Manabu; Matsumoto, Hiroaki; Van Driessche, Alexander E S; Tsukamoto, Katsuo

2017-02-28

Nucleation, the primary step in crystallization, dictates the number of crystals, the distribution of their sizes, the polymorph selection, and other crucial properties of the crystal population. We used time-resolved liquid-cell transmission electron microscopy (TEM) to perform an in situ examination of the nucleation of lysozyme crystals. Our TEM images revealed that mesoscopic clusters, which are similar to those previously assumed to consist of a dense liquid and serve as nucleation precursors, are actually amorphous solid particles (ASPs) and act only as heterogeneous nucleation sites. Crystalline phases never form inside them. We demonstrate that a crystal appears within a noncrystalline particle assembling lysozyme on an ASP or a container wall, highlighting the role of heterogeneous nucleation. These findings represent a significant departure from the existing formulation of the two-step nucleation mechanism while reaffirming the role of noncrystalline particles. The insights gained may have significant implications in areas that rely on the production of protein crystals, such as structural biology, pharmacy, and biophysics, and for the fundamental understanding of crystallization mechanisms.

NUCLEATION STUDIES OF GOLD ON CARBON ELECTRODES

Directory of Open Access Journals (Sweden)

S. SOBRI

2008-04-01

Full Text Available Interest has grown in developing non-toxic electrolytes for gold electrodeposition to replace the conventional cyanide-based bath for long term sustainability of gold electroplating. A solution containing thiosulphate and sulphite has been developed specially for microelectronics applications. However, at the end of the electrodeposition process, the spent electrolyte can contain a significant amount of gold in solution. This study has been initiated to investigate the feasibility of gold recovery from a spent thiosulphate-sulphite electrolyte. We have used flat-plate glassy carbon and graphite electrodes to study the mechanism of nucleation and crystal growth of gold deposition from the spent electrolyte. It was found that at the early stages of reduction process, the deposition of gold on glassy carbon exhibits an instantaneous nucleation of non-overlapping particles. At longer times, the particles begin to overlap and the deposition follows a classic progressive nucleation phenomenon. On the other hand, deposition of gold on graphite does not follow the classical nucleation phenomena.

Adherent nanoparticles-mediated micro- and nanobubble nucleation

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Chan, Chon U.; Chen, Long Quan; Lippert, Alexander; Arora, Manish; Ohl, Claus-Dieter

2014-11-01

Surface nanobubbles are commonly nucleated through water-ethanol-water exchange. It is believed that the higher gas solubility in ethanol and exothermic mixing leads to a supersaturation of gas in water. However details of the nucleation dynamic are still unknown. Here we apply the exchange process onto a glass surface deposited with nanoparticles and monitor the dynamics optically at video frame rates. During exchange bubbles of a few micron in diameter nucleate at the sites of nanoparticles. These microbubbles eventually dissolve in ethanol but are stable in water. This agrees with the nucleation process observed for surface nanobubbles. Also we find a reduction of surface attached nanobubbles near the particles, which might be due to gas uptake from the microbubble growth. Finally, high speed recordings reveal stick-slip motion of the triple contact line during the growth process. We will discuss possibilities of utilizing the findings for contamination detection and ultrasonic cleaning.

Nucleate pool boiling, film boiling and single-phase free convection at pressures up to the critical state. Part I: Integral heat transfer for horizontal copper cylinders

Energy Technology Data Exchange (ETDEWEB)

Gorenflo, Dieter; Baumhoegger, Elmar; Windmann, Thorsten; Herres, Gerhard [Institut fuer Energie- und Verfahrenstechnik, Universitaet Paderborn, Warburger Str. 100, D-33098 Paderborn (Germany)

2010-11-15

Transcritical working cycles for refrigerants have led to increased interest in heat transfer near the Critical State. In general, experimental results for this region differ significantly from those far from it because some fluid properties vary much more there than at a greater distance. In this paper, measurements for two-phase and single-phase free convective heat transfer from an electrically heated copper tube with 25 mm O.D. to refrigerant R125 are discussed for fluid states very close to the Critical Point and far from it. It is shown that heat transfer for film boiling slightly below and for free convection slightly above the critical pressure is very similar. The new - and also previous - experimental data for nucleate boiling, film boiling, and single-phase free convection are compared with calculated results between atmospheric and critical pressure. It can be concluded that the Principle of Corresponding States in its simplest form is very well suited to transfer the results to other refrigerants. In Part II, particular attention will be given to a minimum superheat for nucleate boiling and a maximum superheat for film boiling and single-phase free convection within the circumferential variation of the isobaric wall superheat on the lower parts of the tube. (author)

Strategies to initiate and control the nucleation behavior of bimetallic nanoparticles.

Science.gov (United States)

Krishnan, Gopi; de Graaf, Sytze; Ten Brink, Gert H; Persson, Per O Å; Kooi, Bart J; Palasantzas, George

2017-06-22

In this work we report strategies to nucleate bimetallic nanoparticles (NPs) made by gas phase synthesis of elements showing difficulty in homogeneous nucleation. It is shown that the nucleation assisted problem of bimetallic NP synthesis can be solved via the following pathways: (i) selecting an element which can itself nucleate and act as a nucleation center for the synthesis of bimetallic NPs; (ii) introducing H 2 or CH 4 as an impurity/trace gas to initiate nucleation during the synthesis of bimetallic NPs. The latter can solve the problem if none of the elements in a bimetallic NP can initiate nucleation. We illustrate the abovementioned strategies for the case of Mg based bimetallic NPs, which are interesting as hydrogen storage materials and exhibit both nucleation and oxidation issues even under ultra-high vacuum conditions. In particular, it is shown that adding H 2 in small proportions favors the formation of a solid solution/alloy structure even in the case of immiscible Mg and Ti, where normally phase separation occurs during synthesis. In addition, we illustrate the possibility of improving the nucleation rate, and controlling the structure and size distribution of bimetallic NPs using H 2 /CH 4 as a reactive/nucleating gas. This is shown to be associated with the dimer bond energies of the various formed species and the vapor pressures of the metals, which are key factors for NP nucleation.

Protein Polymerization into Fibrils from the Viewpoint of Nucleation Theory.

Science.gov (United States)

Kashchiev, Dimo

2015-11-17

The assembly of various proteins into fibrillar aggregates is an important phenomenon with wide implications ranging from human disease to nanoscience. Using general kinetic results of nucleation theory, we analyze the polymerization of protein into linear or helical fibrils in the framework of the Oosawa-Kasai (OK) model. We show that while within the original OK model of linear polymerization the process does not involve nucleation, within a modified OK model it is nucleation-mediated. Expressions are derived for the size of the fibril nucleus, the work for fibril formation, the nucleation barrier, the equilibrium and stationary fibril size distributions, and the stationary fibril nucleation rate. Under otherwise equal conditions, this rate decreases considerably when the short (subnucleus) fibrils lose monomers much more frequently than the long (supernucleus) fibrils, a feature that should be born in mind when designing a strategy for stymying or stimulating fibril nucleation. The obtained dependence of the nucleation rate on the concentration of monomeric protein is convenient for experimental verification and for use in rate equations accounting for nucleation-mediated fibril formation. The analysis and the results obtained for linear fibrils are fully applicable to helical fibrils whose formation is describable by a simplified OK model. Copyright © 2015 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Homogeneous SPC/E water nucleation in large molecular dynamics simulations.

Science.gov (United States)

Angélil, Raymond; Diemand, Jürg; Tanaka, Kyoko K; Tanaka, Hidekazu

2015-08-14

We perform direct large molecular dynamics simulations of homogeneous SPC/E water nucleation, using up to ∼ 4 ⋅ 10(6) molecules. Our large system sizes allow us to measure extremely low and accurate nucleation rates, down to ∼ 10(19) cm(-3) s(-1), helping close the gap between experimentally measured rates ∼ 10(17) cm(-3) s(-1). We are also able to precisely measure size distributions, sticking efficiencies, cluster temperatures, and cluster internal densities. We introduce a new functional form to implement the Yasuoka-Matsumoto nucleation rate measurement technique (threshold method). Comparison to nucleation models shows that classical nucleation theory over-estimates nucleation rates by a few orders of magnitude. The semi-phenomenological nucleation model does better, under-predicting rates by at worst a factor of 24. Unlike what has been observed in Lennard-Jones simulations, post-critical clusters have temperatures consistent with the run average temperature. Also, we observe that post-critical clusters have densities very slightly higher, ∼ 5%, than bulk liquid. We re-calibrate a Hale-type J vs. S scaling relation using both experimental and simulation data, finding remarkable consistency in over 30 orders of magnitude in the nucleation rate range and 180 K in the temperature range.

Experimental investigation of the role of ions in aerosol nucleation

DEFF Research Database (Denmark)

Enghoff, Martin Andreas Bødker

The role of ions in producing aerosols in Earth’s atmosphere is an area of very active research. Atmospheric and experimental observations have shown that the nucleation of aerosol particles can occur under conditions that cannot be explained by classical nucleation theory. Several ideas have been...... put forward to solve this nucleation problem, e.g. Ion-Induced Nucleation and Ternary Nucleation. Experimental investigations exploring the role of ions in particle production are scarce, and often at conditions far removed from those relevant for the lower part of the atmosphere. Recent experimental...... were grown using photochemically produced sulphuric acid and ionization levels were controlled with a Cs-137 gamma-source. An increase in nucleation was observed when the chamber was exposed to the radioactive source. The results were analyzed using a model based on the General Dynamic Equation...

Molecular dynamics simulation of bubble nucleation in explosive boiling

International Nuclear Information System (INIS)

Zou Yu; Chinese Academy of Sciences, Beijing; Huai Xiulan; Liang Shiqiang

2009-01-01

Molecular dynamics (MD) simulation is carried out for the bubble nucleation of liquid nitrogen in explosive boiling. The heat is transferred into the simulation system by rescaling the velocity of the molecules. The results indicate that the initial equilibrium temperature of liquid and molecular cluster size affect the energy conversion in the process of bubble nucleation. The potential energy of the system violently varies at the beginning of the bubble nucleation, and then varies around a fixed value. At the end of bubble nucleation, the potential energy of the system slowly increases. In the bubble nucleation of explosive boiling, the lower the initial equilibrium temperature, the larger the size of the molecular cluster, and the more the heat transferred into the system of the simulation cell, causing the increase potential energy in a larger range. (authors)

Crosslinked Aspartic Acids as Helix-Nucleating Templates.

Science.gov (United States)

Zhao, Hui; Liu, Qi-Song; Geng, Hao; Tian, Yuan; Cheng, Min; Jiang, Yan-Hong; Xie, Ming-Sheng; Niu, Xiao-Gang; Jiang, Fan; Zhang, Ya-Ou; Lao, Yuan-Zhi; Wu, Yun-Dong; Xu, Nai-Han; Li, Zi-Gang

2016-09-19

Described is a facile helix-nucleating template based on a tethered aspartic acid at the N-terminus [terminal aspartic acid (TD)]. The nucleating effect of the template is subtly influenced by the substituent at the end of the side-chain-end tether as indicated by circular dichroism, nuclear magnetic resonance, and molecular dynamics simulations. Unlike most nucleating strategies, the N-terminal amine is preserved, thus enabling further modification. Peptidomimetic estrogen receptor modulators (PERMs) constructed using this strategy show improved therapeutic properties. The current strategy can be regarded as a good complement to existing helix-stabilizing methods. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The influence of shape anisotropy on vortex nucleation in Pacman-like nanomagnets

International Nuclear Information System (INIS)

Cambel, V.; Tóbik, J.; Šoltýs, J.; Fedor, J.; Precner, M.; Gaži, Š.; Karapetrov, G.

2013-01-01

In this paper we explore magnetic properties of Permalloy Pacman-like (PL) nanomagnets in external in-plain magnetic field. PL nanomagnets represent unique magnetic systems with broken symmetry, which are perspective as non-volatile memory elements. In these nanomagnets both bits, chirality and polarity of a single vortex state, can be easily read and written by in-plane magnetic field only. In the experimental part of this work we show that namely chirality of the∼1-μm large PL nanomagnet can be red easily by magnetic force microscopy method. The easy bit reading is enabled due to coupling of the polarity magnetization vector to the magnetic charges located at the surface of the PL missing sector. Using micromagnetic simulations we show the influence of spatial anisotropy on vortex nucleation and annihilation fields in the PL nanomagnets. Angular dependence of the vortex nucleation field is analysed in detail for PL nanomagnets of different diameter, thickness, and missing-sector dimensions. Best control of the ground state can be achieved for diameters not exceeding 100 nm, thicknesses from 40 to 45 nm, and for the missing sector angles from 30 to 60°. - Highlights: ► We explore magnetization dynamics in mesoscopic magnets with broken symmetry. ► We explain how to read and write chirality and polarity into such systems. ► Angular dependence of the vortex nucleation field in the systems is analysed

Nucleation of point defects in low-fluence ion-implanted GaAs and GaP

International Nuclear Information System (INIS)

Wesch, W.; Wendler, E.; Gaertner, K.

1992-01-01

The defect production due to low-fluence medium-mass ion implantation into GaAs and GaP at room temperature is investigated. In the parameter region analysed weakly damaged layers are created containing point defects and point defects complexes. Temperature dependent channeling measurements show different structures of the damage produced in the two materials. The depth profiles of the near-edge optical absorption coefficient K sufficiently correspond to the profiles of the primarily produced vacancy concentration N vac . The absorption coefficient K(N vac ) determined from the depth profiles of the two magnitudes shows a square root dependence for GaAs, whereas for GaP a linear dependence is found. The differences observed are discussed in the frame of different nucleation mechanisms. (orig.)

Critical thickness for Nb nanofilm on sapphire substrate: a critical analysis using finite element method

International Nuclear Information System (INIS)

Kumar, Arun; Subramaniam, Anandh

2009-01-01

Full text: On growth beyond critical thickness, interfacial misfit dislocations partially relax the misfit strains, in epitaxially grown nanofilms. In this study the stress state and growth of nanofilms is simulated using Finite Element Method (FEM); by imposing stress-free strains, corresponding to the lattice mismatch between Nb nanofilm and Sapphire substrate. On growth of the Nb nanofilm, a triangular network of edge misfit dislocations nucleates at the (0001) Al2ο3 || (111) Nb , interface. Using a combined simulation of a coherently strained nanofilm and an edge dislocation, the equilibrium criterion for the nucleation of an edge dislocation is determined. Theoretical analyses in literature use only the component of the Burger's vector parallel to the interface, which is an erroneous description of the stress state and energetics of the system. In this investigation the full interfacial edge dislocation is simulated using standard commercially available software and comparisons are made with results available in literature to bring out the utility of the methodology

Free energy landscape and molecular pathways of gas hydrate nucleation

Energy Technology Data Exchange (ETDEWEB)

Bi, Yuanfei; Porras, Anna; Li, Tianshu, E-mail: tsli@gwu.edu [Department of Civil and Environmental Engineering, George Washington University, Washington DC 20052 (United States)

2016-12-07

Despite the significance of gas hydrates in diverse areas, a quantitative knowledge of hydrate formation at a molecular level is missing. The impediment to acquiring this understanding is primarily attributed to the stochastic nature and ultra-fine scales of nucleation events, posing a great challenge for both experiment and simulation to explore hydrate nucleation. Here we employ advanced molecular simulation methods, including forward flux sampling (FFS), p{sub B} histogram analysis, and backward flux sampling, to overcome the limit of direct molecular simulation for exploring both the free energy landscape and molecular pathways of hydrate nucleation. First we test the half-cage order parameter (H-COP) which we developed for driving FFS, through conducting the p{sub B} histogram analysis. Our results indeed show that H-COP describes well the reaction coordinates of hydrate nucleation. Through the verified order parameter, we then directly compute the free energy landscape for hydrate nucleation by combining both forward and backward flux sampling. The calculated stationary distribution density, which is obtained independently of nucleation theory, is found to fit well against the classical nucleation theory (CNT). Subsequent analysis of the obtained large ensemble of hydrate nucleation trajectories show that although on average, hydrate formation is facilitated by a two-step like mechanism involving a gradual transition from an amorphous to a crystalline structure, there also exist nucleation pathways where hydrate crystallizes directly, without going through the amorphous stage. The CNT-like free energy profile and the structural diversity suggest the existence of multiple active transition pathways for hydrate nucleation, and possibly also imply the near degeneracy in their free energy profiles among different pathways. Our results thus bring a new perspective to the long standing question of how hydrates crystallize.

Free energy landscape and molecular pathways of gas hydrate nucleation

International Nuclear Information System (INIS)

Bi, Yuanfei; Porras, Anna; Li, Tianshu

2016-01-01

Despite the significance of gas hydrates in diverse areas, a quantitative knowledge of hydrate formation at a molecular level is missing. The impediment to acquiring this understanding is primarily attributed to the stochastic nature and ultra-fine scales of nucleation events, posing a great challenge for both experiment and simulation to explore hydrate nucleation. Here we employ advanced molecular simulation methods, including forward flux sampling (FFS), p B histogram analysis, and backward flux sampling, to overcome the limit of direct molecular simulation for exploring both the free energy landscape and molecular pathways of hydrate nucleation. First we test the half-cage order parameter (H-COP) which we developed for driving FFS, through conducting the p B histogram analysis. Our results indeed show that H-COP describes well the reaction coordinates of hydrate nucleation. Through the verified order parameter, we then directly compute the free energy landscape for hydrate nucleation by combining both forward and backward flux sampling. The calculated stationary distribution density, which is obtained independently of nucleation theory, is found to fit well against the classical nucleation theory (CNT). Subsequent analysis of the obtained large ensemble of hydrate nucleation trajectories show that although on average, hydrate formation is facilitated by a two-step like mechanism involving a gradual transition from an amorphous to a crystalline structure, there also exist nucleation pathways where hydrate crystallizes directly, without going through the amorphous stage. The CNT-like free energy profile and the structural diversity suggest the existence of multiple active transition pathways for hydrate nucleation, and possibly also imply the near degeneracy in their free energy profiles among different pathways. Our results thus bring a new perspective to the long standing question of how hydrates crystallize.

Free energy landscape and molecular pathways of gas hydrate nucleation.

Science.gov (United States)

Bi, Yuanfei; Porras, Anna; Li, Tianshu

2016-12-07

Despite the significance of gas hydrates in diverse areas, a quantitative knowledge of hydrate formation at a molecular level is missing. The impediment to acquiring this understanding is primarily attributed to the stochastic nature and ultra-fine scales of nucleation events, posing a great challenge for both experiment and simulation to explore hydrate nucleation. Here we employ advanced molecular simulation methods, including forward flux sampling (FFS), p B histogram analysis, and backward flux sampling, to overcome the limit of direct molecular simulation for exploring both the free energy landscape and molecular pathways of hydrate nucleation. First we test the half-cage order parameter (H-COP) which we developed for driving FFS, through conducting the p B histogram analysis. Our results indeed show that H-COP describes well the reaction coordinates of hydrate nucleation. Through the verified order parameter, we then directly compute the free energy landscape for hydrate nucleation by combining both forward and backward flux sampling. The calculated stationary distribution density, which is obtained independently of nucleation theory, is found to fit well against the classical nucleation theory (CNT). Subsequent analysis of the obtained large ensemble of hydrate nucleation trajectories show that although on average, hydrate formation is facilitated by a two-step like mechanism involving a gradual transition from an amorphous to a crystalline structure, there also exist nucleation pathways where hydrate crystallizes directly, without going through the amorphous stage. The CNT-like free energy profile and the structural diversity suggest the existence of multiple active transition pathways for hydrate nucleation, and possibly also imply the near degeneracy in their free energy profiles among different pathways. Our results thus bring a new perspective to the long standing question of how hydrates crystallize.

A marine biogenic source of atmospheric ice-nucleating particles

Energy Technology Data Exchange (ETDEWEB)

Wilson, T. W.; Ladino, L. A.; Alpert, Peter A.; Breckels, M. N.; Brooks, I. M.; Browse, J.; Burrows, Susannah M.; Carslaw, K. S.; Huffman, J. A.; Judd, C.; Kilthau, W. P.; Mason, R. H.; McFiggans, Gordon; Miller, L. A.; Najera, J.; Polishchuk, E. A.; Rae, S.; Schiller, C. L.; Si, M.; Vergara Temprado, J.; Whale, Thomas; Wong, J P S; Wurl, O.; Yakobi-Hancock, J. D.; Abbatt, JPD; Aller, Josephine Y.; Bertram, Allan K.; Knopf, Daniel A.; Murray, Benjamin J.

2015-09-09

The formation of ice in clouds is facilitated by the presence of airborne ice nucleating particles1,2. Sea spray is one of the major global sources of atmospheric particles, but it is unclear to what extent these particles are capable of nucleating ice3–11. Here we show that material in the sea surface microlayer, which is enriched in surface active organic material representative of that found in sub-micron sea- spray aerosol12–21, nucleates ice under conditions that occur in mixed-phase clouds and high-altitude ice clouds. The ice active material is likely biogenic and is less than ~0.2 ?m in size. We also show that organic material (exudate) released by a common marine diatom nucleates ice when separated from cells and propose that organic material associated with phytoplankton cell exudates are a candidate for the observed ice nucleating ability of the microlayer samples. By combining our measurements with global model simulations of marine organic aerosol, we show that ice nucleating particles of marine origin are dominant in remote marine environments, such as the Southern Ocean, the North Pacific and the North Atlantic.

Fatigue crack nucleation of type 316LN stainless steel

International Nuclear Information System (INIS)

Kim, Dae Whan; Kim, Woo Gon; Hong, Jun Hwa; Ryu, Woo Seog

2000-01-01

Low Cycle Fatigue (LCF) life decreases drastically with increasing temperature but increases with the addition of nitrogen at room and high temperatures. The effect of nitrogen on LCF life may be related to crack nucleation at high temperatures in austenitic stainless steel because the fraction of crack nucleation in LCF life is about 40%. The influence of nitrogen on the crack nucleation of LCF in type 316LN stainless steel is investigated by observations of crack population and crack depth after testing at 40% of fatigue life. Nitrogen increases the number of cycles to nucleate microcracks of 100 μm but decreases the crack population

Role of band states and trap states in the electrical properties of organic semiconductors: Hopping versus mobility edge model

KAUST Repository

Mehraeen, Shafigh

2013-05-01

We compare the merits of a hopping model and a mobility edge model in the description of the effect of charge-carrier concentration on the electrical conductivity, carrier mobility, and Fermi energy of organic semiconductors. We consider the case of a composite electronic density of states (DOS) that consists of a superposition of a Gaussian DOS and an exponential DOS. Using kinetic Monte Carlo simulations, we apply the two models in order to interpret the recent experimental data reported for n-doped C60 films. While both models are capable of reproducing the experimental data very well and yield qualitatively similar characteristic parameters for the density of states, some discrepancies are found at the quantitative level. © 2013 American Physical Society.

Competition of edge effects on the electronic properties and excitonic effects in short graphene nanoribbons

International Nuclear Information System (INIS)

Lu, Yan; Wei, Sheng; Jin, Jing; Wang, Li; Lu, Wengang

2016-01-01

We explore the electronic properties and exciton effects in short graphene nanoribbons (SGNRs), which have two armchair edges and two zigzag edges. Our results show that both of these two types of edges have profound effects on the electronic properties and exciton effects. Both the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) states are alternatively changed between the bulk and the edge states as the lengths of the zigzag edges increase, due to the competition between the states of the two types of edges. The energy gaps, as a function of the lengths of the armchair edges, will then induce two kinds of trends. Furthermore, two kinds of exciton energies and exciton binding energies are found, which can be understood through the two kinds of HOMO and LUMO states in SGNRs. In addition, we find that the three triplet exciton states are not totally energy degenerate in SGNRs due to the spin-polarized states on the zigzag edges. (paper)

Bulk-edge correspondence in topological transport and pumping

Science.gov (United States)

Imura, Ken-Ichiro; Yoshimura, Yukinori; Fukui, Takahiro; Hatsugai, Yasuhiro

2018-03-01

The bulk-edge correspondence (BEC) refers to a one-to-one relation between the bulk and edge properties ubiquitous in topologically nontrivial systems. Depending on the setup, BEC manifests in different forms and govern the spectral and transport properties of topological insulators and semimetals. Although the topological pump is theoretically old, BEC in the pump has been established just recently [1] motivated by the state-of-the-art experiments using cold atoms [2, 3]. The center of mass (CM) of a system with boundaries shows a sequence of quantized jumps in the adiabatic limit associated with the edge states. Despite that the bulk is adiabatic, the edge is inevitably non-adiabatic in the experimental setup or in any numerical simulations. Still the pumped charge is quantized and carried by the bulk. Its quantization is guaranteed by a compensation between the bulk and edges. We show that in the presence of disorder the pumped charge continues to be quantized despite the appearance of non-quantized jumps.

Temperature Dependence in Homogeneous and Heterogeneous Nucleation

Energy Technology Data Exchange (ETDEWEB)

McGraw R. L.; Winkler, P. M.; Wagner, P. E.

2017-08-01

Heterogeneous nucleation on stable (sub-2 nm) nuclei aids the formation of atmospheric cloud condensation nuclei (CCN) by circumventing or reducing vapor pressure barriers that would otherwise limit condensation and new particle growth. Aerosol and cloud formation depend largely on the interaction between a condensing liquid and the nucleating site. A new paper published this year reports the first direct experimental determination of contact angles as well as contact line curvature and other geometric properties of a spherical cap nucleus at nanometer scale using measurements from the Vienna Size Analyzing Nucleus Counter (SANC) (Winkler et al., 2016). For water nucleating heterogeneously on silver oxide nanoparticles we find contact angles around 15 degrees compared to around 90 degrees for the macroscopically measured equilibrium angle for water on bulk silver. The small microscopic contact angles can be attributed via the generalized Young equation to a negative line tension that becomes increasingly dominant with increasing curvature of the contact line. These results enable a consistent theoretical description of heterogeneous nucleation and provide firm insight to the wetting of nanosized objects.

Crystallographic Analysis of Nucleation at Hardness Indentations in High-Purity Aluminum

DEFF Research Database (Denmark)

Xu, Chaoling; Zhang, Yubin; Lin, Fengxiang

2016-01-01

Nucleation at Vickers hardness indentations has been studied in high-purity aluminum cold-rolled 12 pct. Electron channeling contrast was used to measure the size of the indentations and to detect nuclei, while electron backscattering diffraction was used to determine crystallographic orientations....... It is found that indentations are preferential nucleation sites. The crystallographic orientations of the deformed grains affect the hardness and the nucleation potentials at the indentations. Higher hardness gives increased nucleation probabilities. Orientation relationships between nuclei developed...... they form. Finally, possible nucleation mechanisms are briefly discussed....

Quantized edge modes in atomic-scale point contacts in graphene

Science.gov (United States)

Kinikar, Amogh; Phanindra Sai, T.; Bhattacharyya, Semonti; Agarwala, Adhip; Biswas, Tathagata; Sarker, Sanjoy K.; Krishnamurthy, H. R.; Jain, Manish; Shenoy, Vijay B.; Ghosh, Arindam

2017-07-01

The zigzag edges of single- or few-layer graphene are perfect one-dimensional conductors owing to a set of gapless states that are topologically protected against backscattering. Direct experimental evidence of these states has been limited so far to their local thermodynamic and magnetic properties, determined by the competing effects of edge topology and electron-electron interaction. However, experimental signatures of edge-bound electrical conduction have remained elusive, primarily due to the lack of graphitic nanostructures with low structural and/or chemical edge disorder. Here, we report the experimental detection of edge-mode electrical transport in suspended atomic-scale constrictions of single and multilayer graphene created during nanomechanical exfoliation of highly oriented pyrolytic graphite. The edge-mode transport leads to the observed quantization of conductance close to multiples of G0 = 2e2/h. At the same time, conductance plateaux at G0/2 and a split zero-bias anomaly in non-equilibrium transport suggest conduction via spin-polarized states in the presence of an electron-electron interaction.

Nucleation and creep of vortices in superfluids and clean superconductors

International Nuclear Information System (INIS)

Sonin, E.B.

1995-01-01

The paper is devoted to vortex nucleation in uniform and nonuniform superflows in superfluids, and to creep of vortices trapped by twin boundaries and columnar defects in isotropic and anisotropic superconductors. The shape of a nuclated loop which yields the maximal nucleation rate is defined from the balance of the Lorentz and the line-tension forces. If the trapping energy is small, the contact angle at which the vortex line meets the plane of the twin-boundary or the axis of the columnar defect is also small. This may strongly enhance the rate of thermal nucleation and especially of quantum nucleation. In the analysis of quantum tunnelling it was assumed that the vortex has no mass and its motion is governed by the Magnus force, as expected for superfluids and very pure superconductors. Quantum nucleation rate from the traditional quasiclassical theory of macroscopic tunnelling is compared with the nucleation rate derived from the Gross-Pitaevskii theory of a weakly nonideal Bose-gas. (orig.)

The enhancement and suppression of immersion mode heterogeneous ice-nucleation by solutes.

Science.gov (United States)

Whale, Thomas F; Holden, Mark A; Wilson, Theodore W; O'Sullivan, Daniel; Murray, Benjamin J

2018-05-07

Heterogeneous nucleation of ice from aqueous solutions is an important yet poorly understood process in multiple fields, not least the atmospheric sciences where it impacts the formation and properties of clouds. In the atmosphere ice-nucleating particles are usually, if not always, mixed with soluble material. However, the impact of this soluble material on ice nucleation is poorly understood. In the atmospheric community the current paradigm for freezing under mixed phase cloud conditions is that dilute solutions will not influence heterogeneous freezing. By testing combinations of nucleators and solute molecules we have demonstrated that 0.015 M solutions (predicted melting point depression nucleate ice up to around 3 °C warmer than they do in pure water. In contrast, dilute solutions of certain alkali metal halides can dramatically depress freezing points for the same nucleators. At 0.015 M, solutes can enhance or deactivate the ice-nucleating ability of a microcline feldspar across a range of more than 10 °C, which corresponds to a change in active site density of more than a factor of 10 5 . This concentration was chosen for a survey across multiple solutes-nucleant combinations since it had a minimal colligative impact on freezing and is relevant for activating cloud droplets. Other nucleators, for instance a silica gel, are unaffected by these 'solute effects', to within experimental uncertainty. This split in response to the presence of solutes indicates that different mechanisms of ice nucleation occur on the different nucleators or that surface modification of relevance to ice nucleation proceeds in different ways for different nucleators. These solute effects on immersion mode ice nucleation may be of importance in the atmosphere as sea salt and ammonium sulphate are common cloud condensation nuclei (CCN) for cloud droplets and are internally mixed with ice-nucleating particles in mixed-phase clouds. In addition, we propose a pathway dependence where

High-transmission excited-state Faraday anomalous dispersion optical filter edge filter based on a Halbach cylinder magnetic-field configuration.

Science.gov (United States)

Rudolf, Andreas; Walther, Thomas

2012-11-01

We report on the realization of an excited-state Faraday anomalous dispersion optical filter (ESFADOF) edge filter based on the 5P(3/2)→8D(5/2) transition in rubidium. A maximum transmission of 81% has been achieved. This high transmission is only possible by utilizing a special configuration of magnetic fields taken from accelerator physics to provide a strong homogeneous magnetic field of approximately 6000 G across the vapor cell. The two resulting steep transmission edges are separated by more than 13 GHz, enabling its application in remote sensing.

Physical and chemical characterization of bioaerosols - Implications for nucleation processes

Science.gov (United States)

Ariya, P. A.; Sun, J.; Eltouny, N. A.; Hudson, E. D.; Hayes, C. T.; Kos, G.

The importance of organic compounds in the oxidative capacity of the atmosphere, and as cloud condensation and ice-forming nuclei, has been recognized for several decades. Organic compounds comprise a significant fraction of the suspended matter mass, leading to local (e.g. toxicity, health hazards) and global (e.g. climate change) impacts. The state of knowledge of the physical chemistry of organic aerosols has increased during the last few decades. However, due to their complex chemistry and the multifaceted processes in which they are involved, the importance of organic aerosols, particularly bioaerosols, in driving physical and chemical atmospheric processes is still very uncertain and poorly understood. Factors such as solubility, surface tension, chemical impurities, volatility, morphology, contact angle, deliquescence, wettability, and the oxidation process are pivotal in the understanding of the activation processes of cloud droplets, and their chemical structures, solubilities and even the molecular configuration of the microbial outer membrane, all impact ice and cloud nucleation processes in the atmosphere. The aim of this review paper is to assess the current state of knowledge regarding chemical and physical characterization of bioaerosols with a focus on those properties important in nucleation processes. We herein discuss the potential importance (or lack thereof) of physical and chemical properties of bioaerosols and illustrate how the knowledge of these properties can be employed to study nucleation processes using a modeling exercise. We also outline a list of major uncertainties due to a lack of understanding of the processes involved or lack of available data. We will also discuss key issues of atmospheric significance deserving future physical chemistry research in the fields of bioaerosol characterization and microphysics, as well as bioaerosol modeling. These fundamental questions are to be addressed prior to any definite conclusions on the

Vapor nucleation paths in lyophobic nanopores.

Science.gov (United States)

Tinti, Antonio; Giacomello, Alberto; Casciola, Carlo Massimo

2018-04-19

In recent years, technologies revolving around the use of lyophobic nanopores gained considerable attention in both fundamental and applied research. Owing to the enormous internal surface area, heterogeneous lyophobic systems (HLS), constituted by a nanoporous lyophobic material and a non-wetting liquid, are promising candidates for the efficient storage or dissipation of mechanical energy. These diverse applications both rely on the forced intrusion and extrusion of the non-wetting liquid inside the pores; the behavior of HLS for storage or dissipation depends on the hysteresis between these two processes, which, in turn, are determined by the microscopic details of the system. It is easy to understand that molecular simulations provide an unmatched tool for understanding phenomena at these scales. In this contribution we use advanced atomistic simulation techniques in order to study the nucleation of vapor bubbles inside lyophobic mesopores. The use of the string method in collective variables allows us to overcome the computational challenges associated with the activated nature of the phenomenon, rendering a detailed picture of nucleation in confinement. In particular, this rare event method efficiently searches for the most probable nucleation path(s) in otherwise intractable, high-dimensional free-energy landscapes. Results reveal the existence of several independent nucleation paths associated with different free-energy barriers. In particular, there is a family of asymmetric transition paths, in which a bubble forms at one of the walls; the other family involves the formation of axisymmetric bubbles with an annulus shape. The computed free-energy profiles reveal that the asymmetric path is significantly more probable than the symmetric one, while the exact position where the asymmetric bubble forms is less relevant for the free energetics of the process. A comparison of the atomistic results with continuum models is also presented, showing how, for simple

Nucleation and growth of hierarchical martensite in epitaxial shape memory films

Czech Academy of Sciences Publication Activity Database

Niemann, R.; Backen, A.; Kauffmann-Weiss, S.; Behler, K.; Rößler, U.K.; Seiner, Hanuš; Heczko, Oleg; Nielsch, K.; Schultz, L.; Fähler, S.

2017-01-01

Roč. 132, June (2017), s. 327-334 ISSN 1359-6454 R&D Projects: GA ČR GB14-36566G Institutional support: RVO:61388998 ; RVO:68378271 Keywords : shape memory * martensite * nucleation * Ni-Mn-Ga Subject RIV: BM - Solid Matter Physics ; Magnetism; BM - Solid Matter Physics ; Magnetism (FZU-D) OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.); Condensed matter physics (including formerly solid state physics, supercond.) (FZU-D) Impact factor: 5.301, year: 2016 http://www.sciencedirect.com/science/article/pii/S1359645417303257

Airborne measurements of nucleation mode particles I: coastal nucleation and growth rates

Directory of Open Access Journals (Sweden)

C. D. O'Dowd

2007-01-01

Full Text Available A light aircraft was equipped with a bank of Condensation Particle Counters (CPCs (50% cut from 3–5.4–9.6 nm and a nano-Scanning Mobility Particle Sizer (nSMPS and deployed along the west coast of Ireland, in the vicinity of Mace Head. The objective of the exercise was to provide high resolution micro-physical measurements of the coastal nucleation mode in order to map the spatial extent of new particle production regions and to evaluate the evolution, and associated growth rates of the coastal nucleation-mode aerosol plume. Results indicate that coastal new particle production is occurring over most areas along the land-sea interface with peak concentrations at the coastal plume-head in excess of 106 cm−3. Pseudo-Lagrangian studies of the coastal plume evolution illustrated significant growth of new particles to sizes in excess of 8 nm approximately 10 km downwind of the source region. Close to the plume head (<1 km growth rates can be as high as 123–171 nm h−1, decreasing gradually to 53–72 nm h−1 at 3 km. Further along the plume, at distances up to 10 km, the growth rates are calculated to be 17–32 nm h−1. Growth rates of this magnitude suggest that after a couple of hours, coastal nucleation mode particles can reach significant sizes where they can contribution to the regional aerosol loading.

Ice nucleation efficiency of AgI: review and new insights

Directory of Open Access Journals (Sweden)

C. Marcolli

2016-07-01

Full Text Available AgI is one of the best-investigated ice-nucleating substances. It has relevance for the atmosphere since it is used for glaciogenic cloud seeding. Theoretical and experimental studies over the last 60 years provide a complex picture of silver iodide as an ice-nucleating agent with conflicting and inconsistent results. This review compares experimental ice nucleation studies in order to analyze the factors that influence the ice nucleation ability of AgI. The following picture emerges from this analysis: the ice nucleation ability of AgI seems to be enhanced when the AgI particle is on the surface of a droplet, which is indeed the position that a particle takes when it can freely move in a droplet. The ice nucleation by particles with surfaces exposed to air depends on water adsorption. AgI surfaces seem to be most efficient at nucleating ice when they are exposed to relative humidity at or even above water saturation. For AgI particles that are completely immersed in water, the freezing temperature increases with increasing AgI surface area. Higher threshold freezing temperatures seem to correlate with improved lattice matches as can be seen for AgI–AgCl solid solutions and 3AgI·NH4I·6H2O, which have slightly better lattice matches with ice than AgI and also higher threshold freezing temperatures. However, the effect of a good lattice match is annihilated when the surfaces have charges. Also, the ice nucleation ability seems to decrease during dissolution of AgI particles. This introduces an additional history and time dependence for ice nucleation in cloud chambers with short residence times.

Propagation of superconducting coherence via chiral quantum-Hall edge channels.

Science.gov (United States)

Park, Geon-Hyoung; Kim, Minsoo; Watanabe, Kenji; Taniguchi, Takashi; Lee, Hu-Jong

2017-09-08

Recently, there has been significant interest in superconducting coherence via chiral quantum-Hall (QH) edge channels at an interface between a two-dimensional normal conductor and a superconductor (N-S) in a strong transverse magnetic field. In the field range where the superconductivity and the QH state coexist, the coherent confinement of electron- and hole-like quasiparticles by the interplay of Andreev reflection and the QH effect leads to the formation of Andreev edge states (AES) along the N-S interface. Here, we report the electrical conductance characteristics via the AES formed in graphene-superconductor hybrid systems in a three-terminal configuration. This measurement configuration, involving the QH edge states outside a graphene-S interface, allows the detection of the longitudinal and QH conductance separately, excluding the bulk contribution. Convincing evidence for the superconducting coherence and its propagation via the chiral QH edge channels is provided by the conductance enhancement on both the upstream and the downstream sides of the superconducting electrode as well as in bias spectroscopy results below the superconducting critical temperature. Propagation of superconducting coherence via QH edge states was more evident as more edge channels participate in the Andreev process for high filling factors with reduced valley-mixing scattering.

Object detection using categorised 3D edges

DEFF Research Database (Denmark)

Kiforenko, Lilita; Buch, Anders Glent; Bodenhagen, Leon

2015-01-01

is made possible by the explicit use of edge categories in the feature descriptor. We quantitatively compare our approach with the state-of-the-art template based Linemod method, which also provides an effective way of dealing with texture-less objects, tests were performed on our own object dataset. Our...... categorisation algorithm for describing objects in terms of its different edge types. Relying on edge information allow our system to deal with objects with little or no texture or surface variation. We show that edge categorisation improves matching performance due to the higher level of discrimination, which...

X-ray absorption near edge spectroscopy at the Mn K-edge in highly homogeneous GaMnN diluted magnetic semiconductors

Energy Technology Data Exchange (ETDEWEB)

Sancho-Juan, O.; Cantarero, A.; Garro, N.; Cros, A. [Materials Science Institute, University of Valencia, PO Box 22085, 46071 Valencia (Spain); Martinez-Criado, G.; Salome, M.; Susini, J. [ESRF, Polygone Scientifique Louis Neel, 6 rue Jules Horowitz, 38000 Grenoble (France); Olguin, D. [Dept. de Fisica, CINVESTAV-IPN, 07300 Mexico D.F. (Mexico); Dhar, S.; Ploog, K. [Paul Drude Institute, Hausvogteiplatz 5-7, 10117 Berlin (Germany)

2006-06-15

We have studied by X-ray absorption spectroscopy the local environment of Mn in highly homogeneous Ga{sub 1-x}Mn{sub x}N (0.06edges. In this report, we focus our attention to the X-ray absorption near edge spectroscopy (XANES) results. The comparison of the XANES spectra corresponding to the Ga and Mn edges indicates that Mn is substitutional to Ga in all samples studied. The XANES spectra measured at the Mn absorption edge shows in the near-edge region a double peak and a shoulder below the absorption edge and the main absorption peak after the edge, separated around 15 eV above the pre-edge structure. We have compared the position of the edge with that of MnO (Mn{sup 2+}) and Mn{sub 2}O{sub 3} (Mn{sup 3+}). All samples studied present the same Mn oxidation state, 2{sup +}. In order to interprete the near-edge structure, we have performed ab initio calculations with a 2 x 2 x 1supercell ({proportional_to}6% Mn) using the full potential linear augmented plane wave method as implemented in the Wien2k code. The calculations show the appearance of Mn anti-bonding t{sub 2g} bands, which are responsible for the pre-edge absorption. The shoulder and main absorption peaks are due to transitions from the valence band 1s-states of Mn to the p-contributions of the conduction bands. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)