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Semiconducting carbon nanotubes in photovoltaic blends: The case of pTB7:PC <sub/>60</sub> BM:(6,5) SWNT
摘要： Blends of carbon nanotubes with conjugated polymer and fullerene derivatives are complex nanocomposite systems, which have recently attracted great research interest for their photovoltaic ability. Therefore, gaining a better understanding of the excitonic dynamics in such materials can be important to boost the efficiency of excitonic solar cells. Here, we studied the photophysics of a ternary system in which the polymer PTB7 and the fullerene derivative PCBM are integrated with (6,5) single walled carbon nanotubes. We highlight the contribution of SWNTs in the exciton dissociation and in the charge transfer process. These findings can be useful for the exploitation of these multi-component systems for organic photovoltaic and, in general, optoelectronic applications.
关键词： excitonic dynamics,PCBM,photovoltaic blends,PTB7,SWNTs,carbon nanotubes
更新于2025-10-22 19:40:53
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Multi-configurational Ehrenfest simulations of ultrafast nonadiabatic dynamics in a charge-transfer complex
摘要： Multi-configurational Ehrenfest (MCE) approaches, which are intended to remedy the lack of correlations in the standard mean-field Ehrenfest method, have been proposed as coherent-state based ans?tze for quantum propagation [D. V. Shalashilin, J. Chem. Phys. 130, 244101 (2009)] and also as the classical limit of the variational Gaussian-based multiconfiguration time dependent Hartree (G-MCTDH) method [S. R?mer and I. Burghardt, Mol. Phys. 111, 3618 (2013)]. In the present paper, we establish the formal connection between these schemes and assess the performance of MCE for a coherent-state representation of the classical-limit subsystem. As a representative model system, we address the ultrafast, coherent charge transfer dynamics in an oligothiophene-fullerene donor-acceptor complex described by a two-state linear vibronic coupling model. MCE calculations are compared with reference calculations performed with the MCTDH method, for 10–40 vibrational modes. Beyond a dimensionality of 10 modes, it is shown that the correct representation of electronic coherence depends crucially on the sampling of initially unoccupied Gaussians.
关键词： nonadiabatic dynamics,Multi-configurational Ehrenfest,Gaussian wavepackets,MCTDH,ultrafast dynamics,charge-transfer complex
更新于2025-09-23 15:23:52
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Terrestrial Remote Sensing of Snowmelt in a Diverse High-Arctic Tundra Environment Using Time-Lapse Imagery
摘要： Snow cover is one of the crucial factors influencing the plant distribution in harsh Arctic regions. In tundra environments, wind redistribution of snow leads to a very heterogeneous spatial distribution which influences growth conditions for plants. Therefore, relationships between snow cover and vegetation should be analyzed spatially. In this study, we correlate spatial data sets on tundra vegetation types with snow cover information obtained from orthorectification and classification of images collected from a time-lapse camera installed on a mountain summit. The spatial analysis was performed over an area of 0.72 km2, representing a coastal tundra environment in southern Svalbard. The three-year monitoring is supplemented by manual measurements of snow depth, which show a statistically significant relationship between snow abundance and the occurrence of some of the analyzed land cover types. The longest snow cover duration was found on 'rock debris' type and the shortest on 'lichen-herb-heath tundra', resulting in melt-out time-lag of almost two weeks between this two land cover types. The snow distribution proved to be consistent over the different years with a similar melt-out pattern occurring in every analyzed season, despite changing melt-out dates related to different weather conditions. The data set of 203 high resolution processed images used in this work is available for download in the supplementary materials.
关键词： tundra vegetation,arctic,snow cover dynamics,snowmelt,orthorectification,time-lapse photography,ground based camera,Svalbard,tundra environment
更新于2025-09-23 15:23:52
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Molecular dynamics simulation study on the structure and properties of polyimide/silica hybrid materials
摘要： A type of polyimide/silica (PI/SiO2) copolymer model was established through the dehydration of tetraethyl orthosilicate molecules (TEOS) and bonding to a silane coupling agent. The content of SiO2 was controlled by adjusting the number of molecules which bound to the TEOS. Finally, the silica was formed into a hybrid model (hybrid PI/SiO2) with a small molecule embedded in the PI. The model was optimized by geometric and molecular dynamics and the changes in the model structure, Young’s modulus, shear modulus, and glass-transition temperature (Tg) were analyzed. The results showed that the density and cohesive energy density of the composites could be improved by doping SiO2 in PI. Young’s modulus and shear modulus of PI/SiO2 hybrid materials were higher than undoped PI. The tensile strength reached 568.15 MPa when the doping content was 9%. Therefore, the structure design and content control of SiO2 was an effective way to improve the performance of a PI/SiO2 composite. The variation of Tg and tensile strength of PI/SiO2 hybrid composites is consistent with that of PI/SiO2 composite synthesized in real experiment, which will be a convenient method for new material design and performance prediction. ? 2018 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018, 136, 47335.
关键词： molecular dynamics,shear modulus,Young’s modulus,polyimide/silica,glass-transition temperature
更新于2025-09-23 15:23:52
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Quantumness in light harvesting is determined by vibrational dynamics
摘要： We demonstrate for the multi-level spin-boson (MLSB) Hamiltonian, typically used to describe biological light-harvesting, that the distinction between quantum and classical dynamics is determined entirely by the thermal environment. In particular, any MLSB model featuring classical interactions with a classical bath is exactly equivalent in its absorption and energy transfer dynamics to a classical model involving coupled harmonic oscillators. This result holds in the linear response regime for both pulsed and incoherent excitation. In the biological context, this finding highlights the centrality of vibrational dynamics in determining the 'quantumness' of photosynthetic light-harvesting, particularly in the creation of the photosynthetic energy funnel where excitation energy concentrates near the reaction center via a series of downhill energy transfer events. These findings support the idea that this energy funnel is exclusively quantum-mechanical in origin, although it need not rely on entanglement.
关键词： vibrational dynamics,energy transfer,photosynthesis,quantumness,light harvesting,spin-boson model
更新于2025-09-23 15:23:52
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Wintertime Local Wind Dynamics from Scanning Doppler Lidar and Air Quality in the Arve River Valley
摘要： Air quality issues are frequent in urbanized valleys, particularly in wintertime when a temperature inversion forms and the air within the valley is stably stratified over several days. In addition to pollutant sources, local winds can have a significant impact on the spatial distribution and temporal evolution of pollutant concentrations. They can be very complex and difficult to represent in numerical weather prediction models, particularly under stable conditions. Better knowledge of these local winds from observations is also a prerequisite to improving air quality prediction capability. This paper analyses local winds during the Passy-2015 field experiment that took place in a section of the Arve river valley, near Chamonix–Mont-Blanc. This location is one of the worst places in France regarding air quality. The wind analysis, which is mainly based on scanning Doppler lidar data sampling a persistent temperature inversion episode, reveals features consistent with the higher pollutant concentrations observed in this section of the valley as well as their spatial heterogeneities. In particular, an elevated down-valley jet is observed at night in the northern half of the valley, which, combined with a weak daytime up-valley wind, leads to very poor ventilation of the lowest layers. A northeast–southwest gradient in ventilation is observed on a daily-average, and is consistent with the PM10 heterogeneities observed within the valley.
关键词： scanning Doppler wind lidar,Passy-2015 field experiment,cold air pool,local wind dynamics,air quality,alpine valley
更新于2025-09-23 15:23:52
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Photon Counting - Fundamentals and Applications || Detectors for Super-Resolution & Single-Molecule Fluorescence Microscopies
摘要： The resolution of light microscopy was thought to be limited to 250–300 nanometers based on the work of Ernest Abbe. This Abbe diffraction limit was believed to be insurmountable until the invention of Super-resolution microscopic techniques in the late 20th century. These techniques remove this limit and have provided unprecedented detail of cellular structures and dynamics down to several nanometers. An emerging goal in this field is to quantitatively measure individual molecules. Measurement of single-molecule dynamics, such as diffusion coefficients and complex stoichiometries, can be accomplished using fluorescence fluctuation techniques to reveal nanosecond-to-microsecond temporal reactions. These powerful complimentary experimental approaches are made possible by sensitive low-light photodetectors. In this chapter, an overview of the principles of super-resolution and single-molecule microscopies are provided. The different types of photodetectors employed in these techniques are explained. In addition, the advantages and disadvantages for these detectors are discussed, as well as the development of next generation detectors. Finally, example super-resolution and single-molecule cellular studies that take advantage of these detector technologies are presented.
关键词： biophysical techniques,STORM,nanoscopy,STED,protein dynamics,palm,spectroscopy,molecular brightness,fluorescence fluctuation
更新于2025-09-23 15:23:52
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A study of the effects of ullage during the burning of horizontal PMMA and MMA surfaces
摘要： Experimental and numerical investigations of burning of horizontal surfaces of poly methyl methacrylate and methyl methacrylate are presented. A burner used in this study allows for the fuel surface to be oriented horizontally at a given distance from the burner rim. One of the aims of this study is to understand the effects of ullage (distance between burner rim and fuel surface) on the burning rate of the fuel and the flame structure. In the case of poly methyl methacrylate, the surface at an initial ullage regresses during its burning, and in the case of methyl methacrylate, the pool level is maintained at the given ullage by supplying the fuel at the rate of its burning. Careful repeatable measurements of temperature and species fields are carried out. These reveal the structure of a small‐scale pool flame established over a polymeric fluid such as methyl methacrylate, and such data are scarce in literature. In order to complement the experimental results, fire dynamics simulator is employed to simulate the experimental cases. Flame structure and flow field in the gas phase have been presented and discussed. As the ullage increases, the burning rate decreases. This trend is explained using surface convective heat flux results.
关键词： fire dynamics simulator (FDS),convective heat flux,burning rate,poly methyl methacrylate (PMMA),flame structure,ullage
更新于2025-09-23 15:23:52
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Combination of OPSY and PhD-PHIP results in enhanced sensitivity in PHIP
摘要： Despite the large degree of polarization in PHIP experiments compared to the Boltzmann factor, the presence of a large amount of non-reacted molecules with thermal polarization is an important obstacle when dealing with very diluted samples. The feasibility of enhancing both sensitivity and resolution in a single experiment by combining two well established pulse sequences, OPSY and PHD-PHIP is presented. OPSY is used as a block for filtering the signals originated from thermally polarized protons. PhD-PHIP, on the other hand, is used as an acquisition block, increasing the resolution and further improving the sensitivity by preventing signal canceling in the presence of magnetic field inhomogeneities. Experiments in a complex sample with very low hyperpolarization levels are presented showing the excellent performance of the method.
关键词： Echo trains,PhD-PHIP,Spin dynamics,CPMG,J-spectroscopy,Hyperpolarization,Pulse sequences,Parahydrogen,SABRE,J-coupling,NMR,OPSY,PHIP
更新于2025-09-23 15:23:52
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Improved analytical model of phase-locking dynamics in unlocked-driven optoelectronic oscillators under RF injection locking
摘要： In this paper, we propose an improved closed form large injection perturbation analytical model for accurately studying the phase-locking dynamics and frequency pulling phenomenon in optoelectronic oscillator (OEO) for radio frequency (RF) signal injection. We provide formulas for the lock-range, and the beat frequency, which are general and accurate in estimating the degree of phase perturbation in unlocked-driven OEO under weak as well as strong injection signal level. We also give closed form expressions for the spectral components of the unlocked-driven oscillator. It is shown that our model is capable of predicting the phase-locking and estimating the frequency pulling of RF driven OEO under weak and strong injection signal level. The accuracy of the proposed model is verified by the simulations.
关键词： Beat frequency,Injection locking,Phase-locking dynamics,Lock-range and spectral components
更新于2025-09-23 15:23:52