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Radiative divertor is an effective method for the divertor heat flux control, but excessive core impurity radiation can deteriorate the confinement in tokamaks. In recent EAST experiments, the compatibility of divertor detachment and impurity control with good core confinement (H98,y2 ∼1) has been achieved simultaneously by combining an upstream deuterium (D2) puff and divertor argon (Ar) seeding. Both experimental and SOLPS-ITER modeling reveal that additional D2 puff can further mitigate the target heat load and facilitate the detachment. The SOLPS-ITER results also show that the D2 puff makes a limited contribution to the Ar line radiation but a significant contribution to the neutral radiation in the SOL and divertor regions. The physical mechanism behind the effect of the D2 puff on the Ar retention is also revealed by the modeling. The increase in the Ar velocity is the major reason for the improved Ar retention in the partial detachment state. The increase in vAr is mainly caused by the strengthening of frictional drag of D+, which is because the additional D2 puff increases the pressure gradient force (FPG) and the electric field force (FE) on D+. Further analysis reveals that in the deep detachment state, some other negative effects play a dominant role in determining the Ar retention, such as the shift of the region of the Ar+ ionization source, the decrease in the strength of the Ar+ ionization source, and the net force on the Ar ions near the target. [ABSTRACT FROM AUTHOR]

In previous studies, the influence of flaws on macro-scale and nano-scale metallic glasses (MGs) has always been a topic of great interest, with important applications in engineering. Moreover, through experiments and simulations, many researchers draw contradictory conclusions of the notch sensitivity, including the notch strengthening, weakening, and insensitivity in different MGs. In order to better understand its atomic mechanism, classical molecular dynamics simulations have been performed on the nano-scale notched MGs in the present work to investigate the deformation modes under the uniaxial tension. According to the results, after setting notches, the MG samples exhibit a significant change from the shear to necking failure, which indicates a notch strengthening phenomenon. At the same time, the evolution of atomic structures suggests that the introduction of notches will increase the degree of shear localization and further disturb the structural order of MGs. The atomic displacement, which is different from shear strain, can also be used as an index to visually describe the deformation behavior of MGs and shows the high notch sensitivity. [ABSTRACT FROM AUTHOR]

In the EAST radiative divertor experiments, stable detachment and divertor protection have been achieved with mixed impurity gas seeding. Experiments indicate that neon (Ne) is an appropriate external impurity for plasma detachment in EAST. In this work, the physical mechanism of plasma detachment with Ne seeding in EAST is studied by using the SOLPS-ITER code package. The electron temperature Tet on the upper outer divertor target decreases to below 10 eV with Ne seeding, which is mainly due to the power loss and upstream power drop caused by the impurity radiation. For Tet < 10 eV, the significant drop of the poloidal saturation ion current js,p occurs around the upper outer strike point. The simulation results show that the js,p drop is mainly driven by the rise of the momentum loss and the upstream pressure loss. The increase in the momentum loss is mainly caused by the plasma–neutral interactions in the region from the X-point to the upper outer divertor target. The upstream pressure loss around the X-point is related to the decrease in the upstream electron temperature Teu, which originates from the increased radiation loss with Ne seeding. [ABSTRACT FROM AUTHOR]

Edge localized mode (ELM) mitigation accompanied by density pump-out has been achieved during the application of resonant magnetic perturbation (RMP) with a toroidal mode number of n = 4 on EAST recently. The mean ELM frequency increases by a factor of 2.7 from 86 to 235 Hz with a decreased reduction in ELM loss. The evolution of pedestal electron density measured by a profile reflectometer before and after turning on the RMP current is presented. Both the pedestal density and density gradient show a decrease with application of RMP. The density fluctuation in the pedestal region has been measured by an O-mode fluctuation reflectometer. The broadband density fluctuation with a frequency range of 20–115 kHz is enhanced at the later period of the inter-ELM phase during ELM mitigation. This phenomenon is also observed for magnetic fluctuation measured by magnetic probes mounted in the vacuum vessel. A further study shows that the enhanced broadband fluctuations lead to a decrease in the growth rate of the pedestal density and an increase in divert or particle flux. This result implies that these enhanced broadband fluctuations could lead to an enhancement of outward particle transport. The possible roles of the enhanced fluctuations observed in ELM mitigation are also discussed. [ABSTRACT FROM AUTHOR]

A frequency-domain quantum mechanics and electromagnetics (QM/EM) method is developed. Compared with the time-domain QM/EM method [Meng et al., J. Chem. Theory Comput. 8, 1190-1199 (2012)], the newly developed frequency-domain QM/EM method could effectively capture the dynamic properties of electronic devices over a broader range of operating frequencies. The system is divided into QM and EM regions and solved in a self-consistent manner via updating the boundary conditions at the QM and EM interface. The calculated potential distributions and current densities at the interface are taken as the boundary conditions for the QM and EM calculations, respectively, which facilitate the information exchange between the QM and EM calculations and ensure that the potential, charge, and current distributions are continuous across the QM/EM interface. Via Fourier transformation, the dynamic admittance calculated from the time-domain and frequency-domain QM/EM methods is compared for a carbon nanotube based molecular device. [ABSTRACT FROM AUTHOR]

We describe a new dynamic Monte Carlo model to simulate the operation of a polymer-blend solar cell; this model provides major improvements with respect to the one we developed earlier [J. Phys. Chem. B 114, 36 (2010)] by incorporating the Poisson equation and a charge thermoactivation mechanism. The advantage of the present approach is its capacity to deal with a nonuniform electrostatic potential that dynamically depends on the charge distribution. In this way, the unbalance in electron and hole mobilities and the space-charge induced potential distribution can be treated explicitly. Simulations reproduce well the experimental I-V curve in the dark and the open-circuit voltage under illumination of a polymer-blend solar cell. The dependence of the photovoltaic performance on the difference in electron and hole mobilities is discussed. [ABSTRACT FROM AUTHOR]

We simulated the performance of recently developed highly efficient bulk heterojunction photovoltaic cells with poly [N-9″-hepta-decanyl-2,7-carbazole-alt-5,5-(4′,7′-di-2-thienyl-2′,1′,3′-benzothiadiazole)] as the donor and [6,6]-phenyl C70-butyric acid methyl ester as the acceptor, using a device model. The simulated current-voltage curve is in excellent agreement with the experiment. This enables us to analyze how microscopic processes of excitons and charges govern the device performance. The influence of dissociation rate and decay rate of photoinduced electron-hole pairs on the open-circuit voltage VOC is investigated. It is shown that a high dissociation rate relative to decay rate will lead to enhanced VOC. [ABSTRACT FROM AUTHOR]

Molecular dynamics (MD) simulation and the potential of mean force (PMF) analysis are used to investigate the structural properties of water molecules near the end of nanotube for the whole process from the initial water filling up to the configuration stabilization inside the carbon nanotubes (CNTs). Numerical simulations showed that when a small-sized nanotube is immersed into the water bath, the size constraint will induce a prevailing orientation for the water molecule to diffuse into the tube and this effect can persist approximately 3.3 angstroms from the end of CNT. As the structure within the CNTs stabilizes, the ambient structural properties can indirectly reflect their corresponding properties inside the nanotube. Our results also showed that there exists a close correlation between the PMF analysis and the results of MD simulations, and the properties at nanometer scale are closely related to the size-constraint effect.