56016 research outputs found
Sort by
Coupled- and Independent-Trajectory Approaches Based on the Exact Factorization Using the PyUNIxMD Package
No full textWe present mixed quantum-classical approaches based on the exact factorization framework. The electron-nuclear correlation term in the exact factorization enables us to deal with quantum coherences by accounting for electronic and nuclear nonadiabatic couplings effectively within classical nuclei approximation. We compare coupled- and independent-trajectory approximations with each other to understand algorithms in description of the bifurcation of nuclear wave packets and the correct spatial distribution of electronic wave functions along with nuclear trajectories. Finally, we show numerical results for comparisons of coupled- and independent-trajectory approaches for the photoisomerization of a protonated Schiff base from excited state molecular dynamics (ESMD) simulations with the recently developed Python-based ESMD code, namely, the PyUNIxMD program
Wafer-scale single-crystal monolayer graphene grown on sapphire substrate
No full textHigh-quality wafer-scale single-crystal monolayer graphene is achieved on sapphire substrate, by epitaxially growing graphene at the Cu(111)/sapphire interface and then detaching Cu film via immersion in liquid nitrogen and rapid heating. The growth of inch-scale high-quality graphene on insulating substrates is desirable for electronic and optoelectronic applications, but remains challenging due to the lack of metal catalysis. Here we demonstrate the wafer-scale synthesis of adlayer-free ultra-flat single-crystal monolayer graphene on sapphire substrates. We converted polycrystalline Cu foil placed on Al2O3(0001) into single-crystal Cu(111) film via annealing, and then achieved epitaxial growth of graphene at the interface between Cu(111) and Al2O3(0001) by multi-cycle plasma etching-assisted-chemical vapour deposition. Immersion in liquid nitrogen followed by rapid heating causes the Cu(111) film to bulge and peel off easily, while the graphene film remains on the sapphire substrate without degradation. Field-effect transistors fabricated on as-grown graphene exhibited good electronic transport properties with high carrier mobilities. This work breaks a bottleneck of synthesizing wafer-scale single-crystal monolayer graphene on insulating substrates and could contribute to next-generation graphene-based nanodevices
Generalizing deep learning brain segmentation for skull removal and intracranial measurements
No full textTotal intracranial volume (TICV) and posterior fossa volume (PFV) are essential covariates for brain volumetric analyses with structural magnetic resonance imaging (MRI). Detailed whole brain segmentation provides a non-invasive way to measure brain regions. Furthermore, increasing neuroimaging data are distributed in a skull-stripped manner for privacy protection. Therefore, generalizing deep learning brain segmentation for skull removal and intracranial measurements is an appealing task. However, data availability is challenging due to a limited set of manually traced atlases with whole brain and TICV/PFV labels. In this paper, we employ U-Net tiles to achieve automatic TICV estimation and whole brain segmentation simultaneously on brains w/and w/o the skull. To overcome the scarcity of manually traced whole brain volumes, a transfer learning method is introduced to estimate additional TICV and PFV labels during whole brain segmentation in T1-weighted MRI. Specifically, U-Net tiles are first pre-trained using large-scale BrainCOLOR atlases without TICV and PFV labels, which are created by multi-atlas segmentation. Then the pre-trained models are refined by training the additional TICV and PFV labels using limited BrainCOLOR atlases. We also extend our method to handle skull-stripped brain MR images. From the results, our method provides promising whole brain segmentation and volume estimation results for both brains w/and w/o skull in terms of mean Dice similarity coefficients and mean surface distance and absolute volume similarity. This method has been made available in open source (https://github.com/MASILab/SLANTbrainSeg_skullstripped)
Flexible Pyroresistive Graphene Composites for Artificial Thermosensation Differentiating Materials and Solvent Types
No full textWhen we touch an object, thermosensation allows us to perceive not only the temperature but also wetness and types of materials with different thermophysical properties (i.e., thermal conductivity and heat capacity) of objects. Emulation of such sensory abilities is important in robots, wearables, and haptic interfaces, but it is challenging because they are not directly perceptible sensations but rather learned abilities via sensory experiences. Emulating the thermosensation of human skin, we introduce an artificial thermosensation based on an intelligent thermo-/calorimeter (TCM) that can objectively differentiate types of contact materials and solvents with different thermophysical properties. We demonstrate a TCM based on pyroresistive composites with ultrahigh sensitivity (11.2% degrees C-1) and high accuracy (<0.1 degrees C) by precisely controlling the melt-induced volume expansion of a semicrystalline polymer, as well as the negative temperature coefficient of reduced graphene oxide. In addition, the ultrathin TCM with coplanar electrode design shows deformation-insensitive temperature sensing, facilitating wearable skin temperature monitoring with accuracy higher than a commercial thermometer. Moreover, the TCM with a high pyroresistivity can objectively differentiate types of contact materials and solvents with different thermophysical properties. In a proof-of-principle application, our intelligent TCM, coupled with a machine learning algorithm, enables objective evaluation of the thermal attributes (coolness and wetness) of skincare products
Large-area perovskite solar cells employing spiro-Naph hole transport material
No full textStabilizing the best-performing state-of-the-art perovskite solar cells (PSCs) based on a spiro-OMeTAD hole transport material (HTM), without sacrificing their high power conversion efficiency (PCE) levels, is a challenging task. By exploiting the symmetry-tuned strategy at the molecular level, we have developed spiro-OMeTAD analogues (namely, the spiro-Naph series) with asymmetric phenylnaphthylamine edge units. The new spiro-Naph HTM-based PSC achieved a high PCE of 24.43%, higher than that achieved with spiro-OMeTAD. In addition to excellent stability when soaking the encapsulated device with continuous light, superior device stability was also obtained for the unencapsulated spiro-Naph-based PSC-a PCE of 21.12% was retained in air with similar to 25% relative humidity after 2,000 h and a PCE of 18.79% was retained at an elevated temperature of 60 degrees C after 400 h. We also constructed a spiro-Naph-based large-area module (25 cm(2)) with a PCE of 21.83%
Construction of SARS-CoV-2 virus-like particles in plant
Get PDFThe pandemic of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) has caused a public health emergency, and research on the development of various types of vaccines is rapidly progressing at an unprecedented development speed internationally. Some vaccines have already been approved for emergency use and are being supplied to people around the world, but there are still many ongoing efforts to create new vaccines. Virus-like particles (VLPs) enable the construction of promising platforms in the field of vaccine development. Here, we demonstrate that non-infectious SARS-CoV-2 VLPs can be successfully assembled by co-expressing three important viral proteins membrane (M), envelop (E) and nucleocapsid (N) in plants. Plant-derived VLPs were purified by sedimentation through a sucrose cushion. The shape and size of plant-derived VLPs are similar to native SARS-CoV-2 VLPs without spike. Although the assembled VLPs do not have S protein spikes, they could be developed as formulations that can improve the immunogenicity of vaccines including S antigens, and further could be used as platforms that can carry S antigens of concern for various mutations
Concept of an Intelligent Operator Support System for Initial Emergency Responses in Nuclear Power Plants
Get PDFNuclear power plant operators in the main control room are exposed to stressful conditions in emergency situations as immediate and appropriate mitigations are required. While emergency operating procedures (EOPs) provide operators with the appropriate tasks and diagnostic guidelines, EOPs have static properties that make it difficult to reflect the dynamic changes of the plant. Due to this static nature, operator workloads increase because unrelated information must be screened out and numerous displays must be checked to obtain the plant status. Generally, excessive workloads should be reduced because they can lead to human errors that may adversely affect nuclear power plant safety. This paper presents a framework for an operator support system that can substitute the initial responses of the EOPs, or in other words the immediate actions and diagnostic procedures, in the early stages of an emergency. The system assists operators in emergency operations as follows: performing the monitoring tasks in parallel, identifying current risk and latent risk causality, diagnosing the accident, and displaying all information intuitively with a master logic diagram. The risk causalities are analyzed with a functional modeling methodology called multilevel flow modeling. This system is expected to reduce workloads and the time for performing initial emergency response procedures
Metastasis enhancer PGRMC1 boosts store-operated Ca2+ entry by uncoiling Ca2+ sensor STIM1 for focal adhesion turnover and actomyosin formation
Get PDFProgesterone receptor membrane component 1 (PGRMC1), the overexpression of which reduces survivability of cancer patients, is essential for cell migration and metastasis. However, the intracellular signaling pathways involved are largely unknown. Here, we report that PGRMC1 promotes store-operated Ca2+ entry (SOCE) as a functional interactor of stromal interaction molecule 1 (STIM1). PGRMC1 was repeatedly detected as an interactor of STIM1-Orai1 complex via complementation-dependent in situ labeling. Genetic depletion of PGRMC1 decreased SOCE and impaired activation of the nuclear factor of the activated T cell (NFAT) pathway. Mechanistically, PGRMC1 directly bound to the coiled-coil domain of STIM1, promoting STIM1 conformational switch. In breast cancer cells, PGRMC1 depletion reduced epidermal growth factor (EGF)-induced SOCE and disrupted focal adhesion turnover and actomyosin formation. These findings identify PGRMC1 as an essential regulator of Ca2+ signaling in breast cancer cells, providing a target for treating cancer metastasis and an insight for dissecting various PGRMC1/SOCE-induced biological processes
Feasibility Analysis of Integrated Power-to-Ammonia Processes Employing Alkaline Electrolysis and Air Separation
No full textThis study used process simulation to assess the overall economic feasibility of a hydrogen energy system involving a power-to-ammonia process as a transportation energy source. While the relevant individual processes for the overall energy system have already been used in the chemical industry, it is financially important to approach them in a holistic simulation framework. According to the proposed simulation, the ammonia and hydrogen production costs were 288.3 /kg, respectively. The results could motivate further studies on accelerating the implementation of renewable energy systems to mitigate climate change
Conformal quantum dot-SnO2 layers as electron transporters for efficient perovskite solar cells
No full textImprovements to perovskite solar cells (PSCs) have focused on increasing their power conversion efficiency (PCE) and operational stability and maintaining high performance upon scale-up to module sizes. We report that replacing the commonly used mesoporous-titanium dioxide electron transport layer (ETL) with a thin layer of polyacrylic acid-stabilized tin(IV) oxide quantum dots (paa-QD-SnO2) on the compact-titanium dioxide enhanced light capture and largely suppressed nonradiative recombination at the ETL-perovskite interface. The use of paa-QD-SnO2 as electron-selective contact enabled PSCs (0.08 square centimeters) with a PCE of 25.7% (certified 25.4%) and high operational stability and facilitated the scale-up of the PSCs to larger areas. PCEs of 23.3, 21.7, and 20.6% were achieved for PSCs with active areas of 1, 20, and 64 square centimeters, respectively