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Developing molecular-level models for organic field-effect transistors

National Science Review 2021年第4期8卷 167-180页

作者： Haoyuan Li jean-luc brédas School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics Georgia Institute of Technology Department of Chemistry and Biochemistry University of Arizona

Organic field-effect transistors(OFETs) are not only functional devices but also represent an important tool for measuring the charge-transport properties of organic semiconductors(OSs). Thus, efforts to understand the performance and characteristics of OFET devices are not only useful in helping achieve higher device efficiencies but also critical to ensuring accuracy in the evaluations of OS charge mobilities.These studies rely on OFET device models, which connect the measured current characteristics to the properties of the OSs. Developing such OFET models requires good knowledge of the charge-transport processes in OSs. In device active layers, the OS thin films are either amorphous(e.g. in organic light-emitting diodes and organic solar cells) or crystalline(e.g. those optimized for charge transport in OFETs). When the electronic couplings between adjacent OS molecules or polymer chain segments are weak, the charge-transport mechanism is dominated by hopping processes, which is the context in which we frame the discussion in this Review. Factors such as disorder, mobility anisotropy, traps, grain boundaries or film morphology all impact charge transport. To take these features fully into account in an OFET device model requires considering a nano-scale, molecular-level resolution. Here, we discuss the recent development of such molecular-resolution OFET models based on a kinetic Monte Carlo approach relevant to the hopping regime. We also briefly describe the applicability of these models to high-mobility OFETs,where we underline the need to extend them to incorporate aspects related to charge delocalization.

关键词： organic semiconductors charge transport kinetic Monte Carlo simulations mobility measurements gradual channel approximation

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Characterization of intrinsic hole transport in single-crystal spiro-OMeTAD

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npj Flexible Electronics 2017年第1期1卷 8-15页

作者： Yuan Li Haoyuan Li Cheng Zhong Gjergji Sini jean-luc brédas KAUST Solar Center Physical Science and Engineering DivisionKing Abdullah University of Science and Technology(KAUST)Thuwal 23955-6900Saudi Arabia Laboratoire de Physico-chimie des Polymères et des Interfaces Universitéde Cergy-Pontoise5 Mail Gay LussacNeuville sur OiseCergy-Pontoise Cedex 95031France

Spiro-OMeTAD remains a prominent hole-transport material in perovskite and solid-state dye-sensitized solar cells.However,an understanding of its intrinsic hole-transport properties is still limited.Here,hole transport in spiro-OMeTAD is systematically characterized on the basis of the recently reported X-ray single-crystal data.An approach combining density functional theory calculations,tight-binding modeling,and kinetic Monte Carlo simulations are exploited to describe the key parameters governing hole transport and to investigate the transport mechanism and hole mobilities in the spiro-OMeTAD single crystal.The results provide insight into:(i)why an anisotropic hole-transport mechanism,with an upper range of intrinsic hole mobilities on the order of~10^(−3)cm^(2)/Vs,can be expected in the single crystal;and(ii)how detrimental factors,related to the presence of the spiro motif and of the 4,4′-dimethoxydiphenylamine substituents,limit the intrinsic hole mobilities of the system.

关键词： intrinsic crystal spiro

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三分子聚集体中的非局域电子-振动耦合的理论研究

三分子聚集体中的非局域电子-振动耦合的理论研究

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中国化学会第十二届全国量子化学会议

作者：陈先凯 Veaceslav Coropceanu 任爱民 jean-luc brédas 吉林大学理论化学计算国家重点实验室 School of Chemistry and Biochemistry & Center for Organic Photonics and Electronics Georgia Institute of Technology

电子-振动耦合是姜-泰勒效应的一个重要组成部分[1]。它对单分子、分子聚集体以及固体的各种电子性质（例如,分子和分子聚集体光谱,以及载流子输运性质）有着重要的影响,所以受到了化学、物理学家广泛的关注。在过去的几十年里,人们对...

电子-振动耦合是姜-泰勒效应的一个重要组成部分[1]。它对单分子、分子聚集体以及固体的各种电子性质（例如,分子和分子聚集体光谱,以及载流子输运性质）有着重要的影响,所以受到了化学、物理学家广泛的关注。在过去的几十年里,人们对其中一种电子-振动耦合进行了广泛并且深入的研究,即局域电子-振动耦合。这种耦合主要来源于分子内振动对电子的散射,在分子光谱中体现为非常密集的振动精细结构;以这种耦合为基础发展的理论模型（Holstein极化子模型）已经在各个领域得到了广泛应用[2]。相比于局域耦合,非局域电子-振动耦合机制的研究则较为落后。非局域耦合主要是由分子间振动与电子的相互作用引起的。为了深入理解非局域耦合对分子聚集体的电子性质的影响,我们研究了带有周期性边界条件的三分子聚集体（最小的封闭体系）的静态势能面和对应哈密顿量的全量子解,并且获得了一系列有趣的结果。

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It’s not all in your feet: Improving penalty kick performance with humanavatar interaction and machine learning

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The Innovation 2024年第2期5卷 115-121页

作者： jean-luc Bloechle Julien Audiffren Thibaut Le Naour Andrea Alli Dylan Simoni Gabriel Wüthrich jean-Pierre bresciani Control and Perception Laboratory University of FribourgBd Perolles 901700 FribourgSwitzerland Motion-up Le PrismePlace Albert Einstein56000 VannesFrance FC Basel 1893 Birsstrasse 320A4002 BaselSwitzerland

Penalty kicks are increasingly decisive in major international football competitions.Yet,over 30%of shootout kicks are missed.The outcome of the kick often relies on the ability of the penalty taker to exploit anticipatory movements of the goalkeeper to redirect the kick toward the open side of the goal.Unfortunately,this ability is difficult to train using classical methods.We used an augmented reality simulator displaying an holographic goalkeeper to test and train penalty kick performance with 13 young elite players.Machine learning algorithms were used to optimize the learning rate by maintaining an optimal level of training difficulty.Ten training sessions of 20 kicks reduced the redirection threshold by 120 ms,which constituted a 28%reduction with respect to the baseline threshold.Importantly,redirection threshold reduction was observed for all trained players,and all things being equal,it corresponded to an estimated 35%improvement of the success rate.

关键词： kick penalty learning

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A Cocktail of Natural Compounds Holds Promise for New Immunotherapeutic Potential in Head and Neck Cancer

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Chinese Journal of Integrative Medicine 2024年第1期30卷 42-51页

作者： Sunil Kumar Asmita das Department of Biotechnology Delhi Technological UniversityDelhi(110042)India

Objective: To obtain detailed understanding on the gene regulation of natural compounds in altering prognosis of head and neck squamous cell carcinomas(HNSC). Methods: Gene expression data of HNSC samples and peripheral blood mononuclear cells(PBMCs) of HNSC patients were collected from Gene Expression Omnibus(GEO). Differential gene expression analysis of GEO datasets were achieved by the GEO2R tool. Common differentially expressed gerres(DEGs) were screened by comparing DEGs of HNSC with those of PBMCs. The combination was further analyzed for regulating pathways and biological processes that were affected. Results: Totally 110 DEGs were retrieved and identified to be involved in biological processes related to tumor regulation. Then 102 natural compounds were screened for a combination such that the expressions of all 110 commonly DEGs were altered. A combination of salidroside, ginsenoside Rd, oridonin, britanin, and scutellarein was chosen. A multifaceted, multi-dimensional tumor regression was showed by altering autophagy, apoptosis, inhibiting cell proliferation, angiogenesis, metastasis and inflammatory cytokines production. Conclusions: This study has helped develop a unique combination of natural compounds that will markedly reduce the propensity of development of drug resistance in tumors and immune evasion by tumors. The result is crucial to developing a combinatorial natural therapeutic cocktail with accentuated immunotherapeutic potential.

关键词： natural compounds chemopreventive gene expression head and neck cancer immunomodulator salidroside ginsenoside Rd oridonin britanin scutellarein

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Effect of eccentric and inclined loading on the bearing capacity of strip footing placed on rock mass

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Journal of Mountain Science 2024年第1期21卷 292-312页

作者： Shuvankar das Debarghya CHAKRABORTY Department of Civil Engineering Indian Institute of Technology KharagpurWest Bengal-721302India

This paper deals with the bearing capacity determination of strip footing on a rock mass in hilly area by considering the influence of inclined and eccentric loading. Applying the generalized Hoekbrown failure criterion, the failure behavior of the rock mass is modeled with the help of the power cone programming in the lower bound finite element limit analysis framework. Using bearing capacity factor(Ns), the change in bearing capacity of the strip footing due to the occurrence of eccentrically inclined loading is presented. The variations of the magnitude of Ns are obtained by examining the effects of the Hoek-brown rock mass strength parameters(uniaxial compressive strength(sci), disturbance factor(D), rock parameter(mi), and Geological Strength Index(GSI)) in the presence of different magnitudes of eccentricity(e) and inclination angle(λ) with respect to the vertical plane, and presented as design charts. Both the inclined loading modes, i.e., inclination towards the center of strip footing(+λ) and inclination away from the center of strip footing(-λ), are adopted to perform the investigation. In addition, the correlation between the input parameters and the corresponding output is developed by utilizing the artificial neural network(ANN). Additionally, from sensitivity analysis, it is observed that inclination angle(λ) is the most sensitive parameter. For practicing engineers, the obtained design equation and design charts can be beneficial to understand the bearing capacity variation in the existence of eccentrically inclined loading in mountain areas.

关键词： Eccentric and inclined Power cone programming Rock mass Limit analysis Artificial neural network

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Boulder-induced form roughness and skin shear stresses in a gravel-bed stream

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Journal of Mountain Science 2024年第1期21卷 346-360页

作者： das Ratul DATTA Akash Civil Engineering Department National Institute of Technology AgartalaAgartala-799046India

Boulder spacing in mountain rivers and near-wake flow zones within the boulder array is very useful for fish habitat and growth of aquatic organisms.The present study aims to investigate how the boulder array and spacing influence the near-bed flow structures in a gravel-bed stream.Boulders are staggered over a gravel-bed stream with three different inter-boulder spacing namely(a)large(b)medium and(c)small spacing.An acoustic Doppler velocimeter was used for flow measurements in a rectangular channel and the results were compared with those acquired from numerical simulation.The time-averaged velocity profiles at the near-wake flow zones of boulders experience maximum flow retardation which is an outcome of the boulder-induced form roughness.The ratio of velocity differences associated to form and skin roughness and its positive magnitude reveals the dominance of form roughness closest to the boulders.Form roughness computed is 1.75 to 2 times higher than the skin roughness at the near-wake flow region.In particular,the collective immobile boulders placed at different inter-boulder spacings developed high and low bed shear stresses closest to the boulders.The low bed shear stresses characterised by a secondary peak developed at the trough location of the boulders is attributed to the skin shear stress.Further,the spatial averaging of time-averaged flow quantities gives additional impetus to present an improved illustration of fluid shear stresses.The formation of form-induced shear stress is estimated to be 17%to 23%of doubleaveraged Reynolds shear stress and partially compensates for the damping of time-averaged Reynolds shear stress in the interfacial sub-layer.The quadrant analysis of spatial velocity fluctuations depicts that the form-induced shear stresses are dominant in the interfacial sub-layer and have no significance above the gravel-bed surface.

关键词： Array of boulders Near wake flow zones Velocity distributions Skin roughness Form induced shear stresses

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Metamorphoses of the University and the Pathways of Indigenous Students in Quebec:Issues of Accessibility to Studies and Academic Persistence from a Perspective of the Decolonization of Education-A Secondary Publication

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Journal of Contemporary Educational Research 2024年第4期8卷 304-315页

作者： jean-luc Ratel Annie Pilote Faculty of Education Universitédu QuébecàMontréalCanada Faculty of Education UniversitéLavalCanada

In connection with the historical context of social segregation and the assimilative aim of formal education imposed on them,the Indigenous Peoples of Québec have long been excluded from higher education.Today,even if their graduation rates are increasing,a persistent gap with the non-Indigenous population is maintained.The data in this article are drawn from 23 interviews with students and university graduates of the First Nations of Québec,as part of a thesis in educational sciences.Our paper analyzes how these students manage to combine the contributions of Indigenous education with those of Western education by developing paths that are part of the decolonization movement of education.Their relationship to Indigenous identity and cultures clearly influences their educational background and is analyzed taking into account power relations with the dominant culture.Our paper emphasizes more particularly the relationship to studies,the adaptation to the student profession,and the balance between studies,work,and family among Indigenous students,in a context of transition from university to multiversity which contributed to the increase of Indigenous university attendance.

关键词： Educational inclusion and exclusion Higher and university education Educational inequalities Canada

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A rare co-occurrence of spontaneous pneumomediastinum,pneumothorax,and pneumoperitoneum:Macklin effect

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World Journal of Emergency Medicine 2024年第3期15卷 246-248页

作者： Renaldo Pavrey Nikita Makwana Nisha das Centre for Accident and Emergency Medicine Nanavati Max Super Specialty HospitalMumbai 400050India

Spontaneous pneumomediastinum (SPM) is characterized by free air or gas located within the mediastinum that is not associated with any noticeable cause,such as chest trauma,intrathoracic infections,surgery,other organ... 详细信息

关键词： rupture trauma infections

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Krüppel-like factor 2(KLF2),a potential target for neuroregeneration

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Neural Regeneration Research 2024年第11期19卷 2327-2328页

作者： Surajit Hansda Prateeksha Prateeksha Hiranmoy das Department of Pharmaceutical Sciences Jerry H.Hodge School of PharmacyTexas Tech University Health Sciences CenterAmarilloTXUSA

Neurological disorders and injuries lead to the impairment or depletion of neurons in terms of quantity,structure,or function,resulting in the loss of cognitive,emotional,and physical abilities in human beings.This,in turn,accompanies the shortfall of valuable human resources and economic potential,causing a detriment to society.Addressing these challenges,therefore,becomes imperative not only from a humanitarian perspective but also as a means of preserving human capital and bolstering economic prosperity.

关键词： companies injuries potential

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