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In this work, the dominant unstable magnetohydrodynamic mode and its stable region in the pedestal of the China Fusion Engineering Test Reactor are studied by numerical modeling with the peeling-ballooning theory over a wide range of triangularities (δ) and collisionalities ( υ * ). A new accessible stable region is found at δ < − 0.1 for large β N , ped and υ * . This new stable region expands toward lower β N , ped and υ * with decreasing δ and is totally covered by the peeling unstable region with δ = − 0.5 because of the increasing trapped particle fraction ( f t , eff ). The sensitivity of this new stable region to the kinetic ballooning mode constraint and elongation is studied. For negative and low δ < 0.1 , the boundary of the first stable region is determined from the ballooning mode. For δ > 0.1 , the peeling mode becomes dominant as the boundary approaches low s with low υ * , while the ballooning mode is still dominant at the boundary with high υ * . When δ increases beyond 0.46, the first stable region is expanded, and access to the second stable region of the ballooning mode opens up. The entire newly connected region of the first and second stable regions keeps expanding with further increases in δ until δ = 0.6. Beyond this value, the ballooning mode becomes more unstable with increasing δ , while the peeling mode is approximately unchanged with increasing δ in this range. The change in the dominant mode and the stable region with increasing δ can be explained by the trade-off between the stabilization effect from the deeper poloidal magnetic well and destabilization due to the enlarged drive term. [ABSTRACT FROM AUTHOR]

Rotational analyses have been carried out for four of the strongest bands of the à - X transition of the C3Ar van der Waals complex, at 393 and 399 nm. These bands lie near the 02-0-000 and 04-0-000 bands of the Ã1Πu- X1Σ+ g transition of C3 and form two close pairs, each consisting of a type A and a type C band of an asymmetric top, about 4 cm-1 apart. Only K" = even lines are found, showing that the complex has two equivalent carbon atoms (I = 0), and must be T-shaped, or nearly so. Strong a- and b-axis electronic-rotational (Coriolis) coupling occurs between the upper states of a pair, since they correlate with a 1Πu vibronic state of C3, where the degeneracy is lifted in the lower symmetry of the complex. Least squares rotational fits, including the coupling, have given the rotational constants for both electronic states: the van der Waals bond lengths are 3.81 and 3.755 Ã, respectively, in the ground and excited electronic states. For the ground state our new quantum chemical calculations, using the Multi-Channel Time-Dependent Hartree method, indicate that the C3 unit is non-linear, and that the complex does not have a rigid-molecule structure, existing instead as a superposition of arrowhead (↑) and distorted Y-shaped (Y) structures. [ABSTRACT FROM AUTHOR]

We report quantum mechanical calculations of center-of-mass differential cross sections (DCS) for the F+H2→HF+H reaction performed on the multistate [Alexander–Stark–Werner (ASW)] potential energy surfaces (PES) that describe the open-shell character of this reaction. For comparison, we repeat single-state calculations with the Stark–Werner (SW) and Hartke–Stark–Werner (HSW) PESs. The ASW DCSs differ from those predicted for the SW and HSW PES in the backward direction. These differences arise from nonadiabatic coupling between several electronic states. The DCSs are then used in forward simulations of the laboratory-frame angular distributions (ADs) measured by Lee, Neumark, and co-workers [J. Chem. Phys. 82, 3045 (1985)]. The simulations are scaled to match experiment over the range 12°<Θlab<80°. As a natural consequence of the reduced backward scattering, the ASW ADs are more forward and sideways scattered than predicted by the HSW PES. At the two higher collision energies (2.74 and 3.42 kcal/mol) the enhanced sideways scattering of HF v′=2 products bring the ASW ADs in very good agreement with the experiment. At the lowest collision energy (1.84 kcal/mol), the simulations, for all three sets of PESs consistently underestimate the sideways scattering. The residual disagreements, particularly at the lowest collision energy, may be due to the known deficiencies in the PESs. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR]

We report quantum mechanical calculations of excitation functions (relative reaction cross sections) for the F+HD reaction. We include three potential energy surfaces and an accurate treatment of all couplings (non-adiabatic, spin-orbit, and Coriolis). Comparison with experimental results [Dong, Lee, and Liu, J. Chem. Phys., 113, 3633 (2000)] show excellent agreement for the DF product channel and an improved but not perfect agreement for the HF product channel. In the former case, when weighted by the (16%) fractional population of the spin-orbit excited state (F*) in the beam, the overall reactivity of the F* is small (∼5%). For the HF product channel and with the same (16%) fractional weight, F* reactivity makes a contribution of ∼12% in the high-energy tail of the resonance peak. As a result, averaging over the population of F spin-orbit states in the beam changes the shape of the resonance. The greater the fraction of F* in the beam, the less pronounced will be the resonance modulation of the reaction excitation function. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR]

Extensional viscosity is a key property of complex fluids that greatly influences the non-equilibrium behavior and processing of polymer solutions, melts, and colloidal suspensions. In this work, we use microfluidics to determine steady extensional viscosity for polymer solutions by directly observing particle migration in planar extensional flow. Tracer particles are suspended in semi-dilute solutions of DNA and polyethylene oxide, and a Stokes trap is used to confine single particles in extensional flows of polymer solutions in a cross-slot device. Particles are observed to migrate in the direction transverse to flow due to normal stresses, and particle migration is tracked and quantified using a piezo-nanopositioning stage during the microfluidic flow experiment. Particle migration trajectories are then analyzed using a second-order fluid model that accurately predicts that migration arises due to normal stress differences. Using this analytical framework, extensional viscosities can be determined from particle migration experiments, and the results are in reasonable agreement with bulk rheological measurements of extensional viscosity based on a dripping-onto-substrate method. Overall, this work demonstrates that non-equilibrium properties of complex fluids can be determined by passive yet non-linear microrheology [ABSTRACT FROM AUTHOR]

B-type Cu2ZnSnS4 (CZTS) thin films with varying degrees of cation order were produced and examined with resonant Raman spectroscopy. Simulations based on Vineyard's theory of order allowed kinetic analysis of the final degree of order after the applied thermal treatments. Combining the results from the simulations and the resonant Raman spectra, the kinetic parameters within the Vineyard model for the order-disorder transition in B-type CZTS were determined, as well as a method which allows quantification of the degree of order based on resonant Raman spectra. The knowledge gained about the order-disorder transition in B-type CZTS allowed the prediction of a best practice thermal treatment for high ordering. This further leads to awareness about practical limits of thermal treatments regarding the cation ordering in B-type CZTS, and suggests that such treatments are not able to produce the high cation order necessary to sufficiently reduce detrimental potential fluctuations. [ABSTRACT FROM AUTHOR]

An acoustic tonometer that measures shifts in resonance frequencies associated with intraocular pressure (IOP) could provide an opportunity for a type of tonometer that can be operated at home or worn by patients. However, there is insufficient theoretical background, especially with respect to the uncertainty in operating frequency ranges and the unknown relationships between IOPs and resonance frequencies. The purpose of this paper is to develop a frequency function for application in an acoustic tonometer. A linear wave theory is used to derive an explicit frequency function, consisting of an IOP and seven other physiological parameters. In addition, impulse response experiments are performed to measure the natural frequencies of porcine eyes to validate the provided function. From a real-time detection perspective, explicitly providing a frequency function can be the best way to set up an acoustic tonometer. The theory shows that the resonance oscillation of the eyeball is mainly dominated by liquid inside the eyeball. The experimental validation demonstrates the good prediction of IOPs and resonance frequencies. The proposed explicit frequency function supports further modal analysis not only of the dynamics of eyeballs, but also of the natural frequencies, for further development of the acoustic tonometer. [ABSTRACT FROM AUTHOR]

A Michael addition is usually taken as a base-catalysed reaction. However, our synthesized 2-(quinolin-2-ylmethylene) malonic acid (QMA) as a Michael-type thiol fluorescent probe is acid-active in its sensing reaction. In this work, based on theoretic calculation and experimental study on 7-hydroxy-2-(quinolin-2-ylmethylene) malonic acid, we demonstrated that QMA as a Michael acceptor is acid-activatable, i.e., it works only in solutions at pH<7, and the lower the pH of solutions is, the higher reactivity QMA has. In alkaline solution, the malonate QMA[-2H+]2- cannot react with both RS- and RSH. In contrast, 2-(quinolin-2-ylmethylene) malonic ester (QME), the ester of QMA, reveal a contrary pH effect on its sensing reaction, that is, it can sense thiols in alkaline solutions but not in acidic solutions, like a normal base-catalysed Michael addition. The values of activation enthalpies from theoretic calculation support the above sensing behavior of two probes under different pH conditions. In acidic solutions, the protonated QMA is more highly reactive towards electrophilic attack over its other ionized states in neutral and alkaline solutions, and so can react with lowly reactive RSH. In contrast, there is a big energy barrier in the interaction of QME with RSH (acidic solutions), and the reaction of QME with the highly reactive nucleophile RS- is a low activation energy process (in alkaline solutions). Theoretic calculation reveals that the sensing reaction of QMA undergoes a 1,4-addition process with neutral thiols (RSH), and a 1,2-addition pathway for the sensing reaction of QME with RS- . Therefore, the sensing reaction of QMA is an acid-catalysed Michael addition via a 1,4-addition, and a normal base-catalysed Michael addition via a 1,2-addition. [ABSTRACT FROM AUTHOR]

The characteristics of fast burst ions and ion-acoustic solitons in a drifting plasma, as well as their interaction, are investigated experimentally. It is shown that the soliton evolves from the normal fast ion-beam mode excited locally in the presheath region of an excitation grid. The burst ions are created by applying a positive ramp voltage to the grid. Adjusting the rise time and amplitude of the ramp signal can lead to significant changes in the average speed of the burst ions, resulting in strong interaction (inverse Landau damping) between the burst ions and the soliton. The resonance conditions for solitons propagating along and against the plasma flow are shown to be different, since the soliton speed depends on the propagation direction. [ABSTRACT FROM AUTHOR]

The diffusion velocity of an inhomogeneous unmagnetized plasma is measured by means of the phase velocities of ion-acoustic waves propagating along and against the direction of the plasma flow. Combined with the measurement of the plasma density distributions by usual Langmuir probes, the method is applied to measure the ambipolar diffusion coefficient and effective ion collision frequency in inhomogeneous plasmas formed in an asymmetrically discharged double-plasma device. Experimental results show that the measured flow velocities, diffusion coefficients, and effective collision frequencies are in agreement with ion-neutral collision dominated diffusion theory. [ABSTRACT FROM AUTHOR]

The number of negatively charged nitrogen-vacancy centers (N-V)- in fluorescent nanodiamond (FND) has been determined by photon correlation spectroscopy and Monte Carlo simulations at the single particle level. By taking account of the random dipole orientation of the multiple (N-V)- fluorophores and simulating the probability distribution of their effective numbers (Ne), we found that the actual number (Na) of the fluorophores is in linear correlation with Ne, with correction factors of 1.8 and 1.2 in measurements using linearly and circularly polarized lights, respectively. We determined Na=8±1 for 28 nm FND particles prepared by 3 MeV proton irradiation. [ABSTRACT FROM AUTHOR]

The surface free energy of a dielectric has a strong influence on the performance of pentacene thin-film transistors. Research shows that by matching surface free energy in the interface of the dielectric and the orthorhombic thin-film phase of pentacene film, the field-effect mobility of transistors is enhanced reaching above 2.0 cm²/V s. The authors suggested that a more complete first monolayer of pentacene was formed upon the gate dielectric surface with almost identical surface free energy, benefiting carrier transportation. The research also discusses the mechanism of surface free energy effects on the crystalline size and structural disorder in pentacene film. [ABSTRACT FROM AUTHOR]

A collaborative experimental and theoretical study of rotationally inelastic collisions of resolved CH(A [sup 2]Δ,v=0) Λ-doublet levels of high rotational angular momentum N with argon is presented. Experimental state-to-state rate constants were extracted from CH A [sup 2]Δ→X [sup 2]Π resolved fluorescence spectra upon laser excitation to individual levels in the A [sup 2]Δ state in the presence of Ar. Fluorescence detection of the collision-induced final-state populations permits resolution of the Λ-doublet levels at high N, but without fine-structure discrimination. The largest rate constants were for ΔN=0 A[sup ′]↔A[sup ″] symmetry-changing transitions. For exothermic ΔN<0 transitions, the rate constants decreased monotonically with increasing magnitude of ΔN, and a slight preference for conservation of the Λ-doublet symmetry was found. These rate constants have been compared and interpreted with theoretical rate constants computed through quantum coupled-states calculations of cross sections based on ab initio CH(A [sup 2]Δ)–Ar potential-energy surfaces determined by G. Kerenskaya, A. Kaledin, and M. C. Heaven (to be published). The electronic symmetry of the rotational, fine-structure/Λ-doublet levels of a [sup 2]Δ electronic state has also been analyzed. © 2001 American Institute of Physics. [ABSTRACT FROM AUTHOR]

A collaborative experimental and theoretical study of rotationally inelastic collisions of CH(A [sup 2]Δ,v=0) resolved rotational/fine-structure levels with argon is presented. Experimental state-to-state rate constants were extracted from CH A [sup 2]Δ→X [sup 2]Π fluorescence spectra upon laser excitation to individual levels in the A [sup 2]Δ state in the presence of Ar. Fluorescence detection of the collision-induced population permits resolution of the fine-structure levels at low N, but no Λ-doublet discrimination. For the lowest value of N (N=2), the dominant process is the ΔN=0 fine-structure-changing transition, and the efficiency of this transition decreases markedly with increasing N. There is an increasing preference for conservation of the fine-structure label in ΔN≠0 transitions as N increases. These rate constants have been compared to and interpreted with theoretical rate constants computed through quantum coupled-states calculations of cross sections based on ab initio CH(A [sup 2]Δ)-Ar potential energy surfaces determined by Kaledin and Heaven (to be published). The tendency to conserve the fine-structure label is attributed to the Hund's case (b) nature of the CH(A [sup 2]Δ) state, for which the electron spin is a spectator in the collision. © 2001 American Institute of Physics. [ABSTRACT FROM AUTHOR]

In this study, a mass-conserving multiphase lattice Boltzmann (LB) model is proposed for simulating the multiphase flows. The proposed model developed in the present study is to improve the model of Shao et al. [“Free-energy-based lattice Boltzmann model for simulation of multiphase flows with density contrast,” Phys. Rev. E 89, 033309 (2014)] by introducing a mass correction term in the lattice Boltzmann model for the interface. The model of Shao et al. [(the improved Zheng-Shu-Chew (Z-S-C model)] correctly considers the effect of the local density variation in momentum equation and has an obvious improvement over the Zheng-Shu-Chew (Z-S-C) model [“A lattice Boltzmann model for multiphase flows with large density ratio,” J. Comput. Phys. 218(1), 353–371 (2006)] in terms of solution accuracy. However, due to the physical diffusion and numerical dissipation, the total mass of each fluid phase cannot be conserved correctly. To solve this problem, a mass correction term, which is similar to the one proposed by Wang et al. [“A mass-conserved diffuse interface method and its application for incompressible multiphase flows with large density ratio,” J. Comput. Phys. 290, 336–351 (2015)], is introduced into the lattice Boltzmann equation for the interface to compensate the mass losses or offset the mass increase. Meanwhile, to implement the wetting boundary condition and the contact angle, a geometric formulation and a local force are incorporated into the present mass-conserving LB model. The proposed model is validated by verifying the Laplace law, simulating both one and two aligned droplets splashing onto a liquid film, droplets standing on an ideal wall, droplets with different wettability splashing onto smooth wax, and bubbles rising under buoyancy. Numerical results show that the proposed model can correctly simulate multiphase flows. It was found that the mass is well-conserved in all cases considered by the model developed in the present study. The developed model has been found to perform better than the improved Z-S-C model in this aspect. [ABSTRACT FROM AUTHOR]

A correction to the article "Quantifying the number of color centers in single fluorescent nanodiamonds by photon correlation spectroscopy and Monte Carlo simulation," is presented.

An acoustic tonometer that measures shifts in resonance frequencies associated with intraocular pressure (IOP) could provide an opportunity for a type of tonometer that can be operated at home or worn by patients. However, there is insufficient theoretical background, especially with respect to the uncertainty in operating frequency ranges and the unknown relationships between IOPs and resonance frequencies. The purpose of this paper is to develop a frequency function for application in an acoustic tonometer. A linear wave theory is used to derive an explicit frequency function, consisting of an IOP and seven other physiological parameters. In addition, impulse response experiments are performed to measure the natural frequencies of porcine eyes to validate the provided function. From a real-time detection perspective, explicitly providing a frequency function can be the best way to set up an acoustic tonometer. The theory shows that the resonance oscillation of the eyeball is mainly dominated by liquid inside the eyeball. The experimental validation demonstrates the good prediction of IOPs and resonance frequencies. The proposed explicit frequency function supports further modal analysis not only of the dynamics of eyeballs, but also of the natural frequencies, for further development of the acoustic tonometer.

We report quantum mechanical calculations of center-of-mass differential cross sections (DCS) for the F+H(2)-->HF+H reaction performed on the multistate [Alexander-Stark-Werner (ASW)] potential energy surfaces (PES) that describe the open-shell character of this reaction. For comparison, we repeat single-state calculations with the Stark-Werner (SW) and Hartke-Stark-Werner (HSW) PESs. The ASW DCSs differ from those predicted for the SW and HSW PES in the backward direction. These differences arise from nonadiabatic coupling between several electronic states. The DCSs are then used in forward simulations of the laboratory-frame angular distributions (ADs) measured by Lee, Neumark, and co-workers [J. Chem. Phys. 82, 3045 (1985)]. The simulations are scaled to match experiment over the range 12 degrees

We report quantum mechanical calculations of excitation functions (relative reaction cross sections) for the F+HD reaction. We include three potential energy surfaces and an accurate treatment of all couplings (non-adiabatic, spin-orbit, and Coriolis). Comparison with experimental results [Dong, Lee, and Liu, J. Chem. Phys., 113, 3633 (2000)] show excellent agreement for the DF product channel and an improved but not perfect agreement for the HF product channel. In the former case, when weighted by the (16%) fractional population of the spin-orbit excited state (F(*)) in the beam, the overall reactivity of the F(*) is small (approximately 5%). For the HF product channel and with the same (16%) fractional weight, F(*) reactivity makes a contribution of approximately 12% in the high-energy tail of the resonance peak. As a result, averaging over the population of F spin-orbit states in the beam changes the shape of the resonance. The greater the fraction of F(*) in the beam, the less pronounced will be the resonance modulation of the reaction excitation function.