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Spatio-temporal Patterns of Net Primary Production(NPP) in Weihe Watershed(China) and...
Lixia Wang

Lixia Wang

October 21, 2020
Carnegie-Ames-Stanford Approach and CA-Markov models are coupled to simulate and predict NPP in the Weihe Watershed to explore the spatial and temporal distribution of NPP and its dynamic changes. Correlation analysis was used to quantitatively evaluate the NPP response to environmental factors.Results showed that: (1) Seasonal and periodic changes were evident within a year. The interannual change showed a rising trend. According to forecast results, the NPP status of vegetation in the Weihe Watershed will improve and continue to grow over the next decade. (2) Spatially, the NPP distribution is significantly different, showing an overall high distribution in the south and east and low distribution in the north and west. (3) The response of vegetation NPP in the Weihe Watershed to environmental factors is significant but varied. The NPP response to temperature and precipitation was mildly positively correlated. The NPP showed trends of stabilizing, then sharply decreasing, and finally increasing with the increase in altitude, as well as continuously increasing with the increase in slope. Meanwhile, the vegetation NPP values of the northern and western slopes were higher than those of the southern and eastern slopes. (4) The CASA and CA-Markov models have high coupling degrees.
Automated Location Invariant Animal Detection In Camera Trap Images Using Publicly Av...
Andrew Shepley
Greg Falzon

Andrew Shepley

and 3 more

October 21, 2020
1. A time-consuming challenge faced by ecologists is the extraction of meaningful data from camera trap images to inform ecological management. Automated object detection solutions are increasingly, however, most are not sufficiently robust to be deployed on a large scale due to lack of location invariance across sites. This prevents optimal use of ecological data and results in significant resource expenditure to annotate and retrain object detectors. 2. In this study, we aimed to (a) assess the value of publicly available image datasets including FlickR and iNaturalist (FiN) when training deep learning models for camera trap object detection (b) develop a for training location invariant object detection models and (c) explore the use of small subsets of camera trap images for optimization training. 3. We collected and annotated 3 datasets of images of striped hyena, rhinoceros and pig, from FiN, and used transfer learning to train 3 object detection models in the task of animal detection. We compared the performance of these models to that of 3 models trained on the Wildlife Conservation Society and Camera CATalogue datasets, when tested on out of sample Snapshot Serengeti datasets. Furthermore, optimized the FiN models via infusion of small subsets of camera trap images to increase robustness for challenging detection cases. 4. In all experiments, the mean Average Precision (mAP) of the FiN models was significantly higher (82.33-88.59%) than that achieved by the models trained only on camera trap datasets (38.5-66.74%). The infusion of camera trap images into FiN training further improved mAP, with increases ranging from 1.78-32.08%. 5. Ecology researchers can use FiN images for training robust, location invariant, out-of-the-box, deep learning object detection solutions for camera trap image processing. This would allow AI technologies to be deployed on a large scale in ecological applications. Datasets and code related to this study are open source and available at: https://github.com/ashep29/infusion
Characterizing Clinical Outcomes and Factors Associated with Conduction Gaps in VISIT...
Koichi Inoue
Nobuaki Tanaka

Koichi Inoue

and 9 more

October 21, 2020
Background: Few studies have explored the link between VISITAG SURPOINT (VS) parameters and the inter-tag distance (ITD) on pulmonary vein isolation (PVI) in catheter ablation of atrial fibrillation (AF). Objective: To examine the clinical outcomes and factors contributing to residual conduction and reconnection gaps during PVI. Methods and Results: A retrospective review of consecutive patients (N=100) with paroxysmal (n=32) or persistent AF (n=68) undergoing VS-guided ablation between 09/2018-08/2019 was performed. All procedures were performed by 2 operators. Target VS values were 425 (anterior), 375 (posterior), and 325 (in proximity of the esophagus). Target ITD was 4 mm. Acute PVI was achieved in 100% of cases, however 13 residual gaps in 12 patients were observed after the first encirclement (first pass isolation: 88%). Ten gaps due to spontaneous PV reconnections (PVR) were found in 9 patients (9%). Tags associated with these 23 gaps had similar median VS (gap-related vs. non-gap: 429 vs. 410, p=0.4545) and power (36 vs. 36W, p=0.4843), higher contact force (13.8 vs. 11.0g, p=0.0061), and larger ITD (5.3 vs. 3.7mm, p<0.001) when compared to the remaining tags. At median follow-up of 462 days (N=99 patients), freedom from any atrial arrhythmia was 84.8%. Eight patients received repeat ablation (8.1%) and of these, 6 (75%) were free from PVR. No major adverse events were noted. Conclusion: Favorable rates of first pass isolation, acute PVR, and long-term procedure success were achieved using lower VS values than in previous reports. Under these settings, larger ITDs are associated with residual conduction and reconnections.
Rebooting Atrial Fibrillation Ablation in the COVID-19 Pandemic
Chirag Barbhaiya@nyumc.org
Lalit Wadhwani

Chirag Barbhaiya

and 12 more

October 21, 2020
Background: Catheter ablation procedures for atrial fibrillation (AF) were significantly curtailed during the peak of coronavirus disease 2019 (COVID-19) pandemic to conserve healthcare resources and limit exposure. There is little data regarding peri-procedural outcomes of medical procedures during the COVID-19 pandemic. We enacted protocols to safely reboot AF ablation while limiting healthcare resource utilization. Objective: To evaluate acute and subacute outcomes of protocols instituted for reboot of AF ablation during the COVID-19 pandemic. Methods: Perioperative healthcare utilization and acute procedural outcomes were analyzed for consecutive patients undergoing AF ablation under COVID-19 protocols (2020 cohort; n=111) and compared to those of patients who underwent AF ablation during the same time period in 2019 (2019 cohort; n=200). Newly implemented practices included pre-operative COVID-19 testing, selective transesophageal echocardiography (TEE), utilization of venous closure, and same-day discharge when clinically appropriate. Results: Pre-ablation COVID-19 testing was positive in 1 of 111 patients. There were 0 cases ablation-related COVID-19 transmission, and 0 major complications in either cohort. Pre-procedure TEE was performed in significantly fewer 2020 cohort patients compared to the 2019 cohort patients (68.4% vs. 97.5%, p <0.001, respectively) despite greater prevalence of persistent arrhythmia in the 2020 cohort. Same day discharge was achieved in 68% of patients in the 2020 cohort, compared to 0% of patients in the 2019 cohort. Conclusions: Our findings demonstrate safe resumption of complex electrophysiology procedures during the COVID-19 pandemic, reducing healthcare utilization and maintaining quality of care. Protocols instituted may be generalizable to other types of procedures and settings.
A High Precision Algorithm to Classify Left and Right Outflow Tract Ventricular Tachy...
Jianwei Zheng
Guohua Fu

Jianwei Zheng

and 16 more

December 14, 2020
Several algorithms based on 12-lead ECG measurements have been proposed to identify right ventricular outflow tract (RVOT) and left ventricular outflow tract (LVOT) locations from which ventricular tachycardia (VT) and frequent premature ventricular complex (PVC) originated. However, a clinical-grade artificial intelligence algorithm is not available yet, which can automatically analyze characteristics of 12-lead ECGs and predict RVOT to LVOT origins of VT and PVC. We randomly sampled training, validation, and testing datasets from 420 patients who underwent successful catheter ablation (CA) to treat VT or PVCs, containing (340, 80%), (38, 9%), and (42, 10%) patients, respectively. We iteratively trained an AI algorithm that was supplied with 1,600,800 features extracted from 12-lead ECGs of the patients in the training cohort. The area under the curve (AUC) of the receiver operating characteristic (ROC) curve was calculated from the internal validation dataset to choose an optimal discretization cutoff threshold. After running on the testing dataset, the proposed approach attained the following performance metrics and 95% CIs (confidence intervals), accuracy (ACC) of 97.62 (87.44 -99.99), weighted F1-score of 98.46 (90-100), AUC of 98.99 (96.89-100), sensitivity (SE) of 96.97 (82.54-99.89), and specificity (SP) of 100 (62.97-100). The proposed multi-stage diagnostic scheme attained clinical-grade precision of prediction for LVOT and RVOT locations of VT origin with fewer applicability restrictions than prior studies.
Modern Atrial Fibrillation Care: Becoming a Pro at Using PROs
Samuel Sears
Scarlett  Anthony

Samuel Sears

and 2 more

October 21, 2020
EDITORIAL: Modern Atrial Fibrillation Care: Becoming a Pro at Using PROsSamuel F. Sears, PhD,1,2 Scarlett Anthony, BA,1 & Aditi Naniwadekar, MD21 Department of Psychology, East Carolina University, Greenville, NC2 Department of Cardiovascular Sciences, Brody School of Medicine, East Carolina University, Greenville, NC
His-Purkinje System Pacing Upgrade Improve the Heart Performances in Patients Sufferi...
Yiheng Yang
kexin wang

Yiheng Yang

and 8 more

October 21, 2020
The efficacy and safety of His bundle pacing (HBP) and left bundle branch pacing (LBBP) upgrades in patients with pacing-induced cardiomyopathy (PICM) and atrial fibrillation (AF) are still unknown. Methods and results Patients with PICM were continuous enrolled from January 2018 to March 2020. All patients were further divided into AF subgroup and sinus rhythm subgroup. Clinical data including echocardiographic examination parameters, electrocardiogram (ECG) measurements, and New York Heart Association (NYHA) classification, were assessed before and after a his-purkinje system pacing (HPSP) upgrade. The HBP and LBBP upgrades were completed in 34 of 36 (94%), Complications including electrode dislodged, perforation, infection or thrombosis were not observed in perioperative period. During a mean of 11.52±5.40 months of follow-up. The left ventricular ejection fraction (LVEF) increased significantly (33.76±7.54 vs 40.41±9.06, P<0.001), and the QRS duration decreased (184.22±23.76ms vs 120.52±16.67ms, P<0.001) after the HBP upgrades. LVEDD reversed from 59.29±7.74 mm to 53.91±5.92 mm (P<0.001), and the NYHA functional class also improved to 2.00±0.76 from 2.55±0.91 at the first follow-up (P<0.001). The left atrium (LA) size also slightly decreased compared to the initial state (59.29±7.74mm VS 56.44±6.46, P=0.005). The threshold o did not increase significantly (1.18±0.76 mv@0.4ms vs 1.26±0.91mv @ 0.4ms, P=0.581). These improvements in patients with AF were similar with those in patients without AF (P >0.05). Conclusion HBP and LBBP upgrades improved the heart performance and reversed the left ventricular remodeling in patients suffering from PICM with or without AF, and it should be a promising choice in these patients.
Assessing the effect of wall support on bed porosity using packings of concentric cyl...
Peter Bandelt Riess
Heiko Briesen

Peter Bandelt Riess

and 2 more

October 21, 2020
Packed beds of spheres are simulated through discrete element method in cylinders with different geometric configurations of internal walls to evaluate their effects on bed porosity. Numerical simulations are validated using well-known literature data. Three containing systems, namely concentric cylinders, angular walls, and a combination of both, are generated. The resulting bulk porosities and porosity profiles of the sphere beds are analyzed. The increase in porosity is proportional to the incorporated wall support, that is, the combination of cylindrical and angular inserts displays the greatest effect. The sinusoidal porosity values near the inserted walls are exhibited. In conclusion, the obtained behaviors and profiles can be used to explore additional effects and further systems.
Air-Steam Etched Construction of Hierarchically Porous Metal-Organic Frameworks
Hongliang Huang
Yuxiu Sun

Hongliang Huang

and 7 more

October 21, 2020
The introduction of mesoporosity into the microporous metal-organic frameworks (MOFs) is expected to expand their applications. Herein, we report a green and facile method to obtain hierarchically porous MOF structures by using an air-steam etching process. By virtue of the protonation reaction between the imidazole moiety and water vapor, the protonated imidazole related linkers leave the framework, resulting in the formation of mesopores in the zeolitic imidazolate frameworks (ZIFs), as exemplified by ZIF-8. Given the mild etching process, the materials’ structural integrity and crystallinity are well maintained. Remarkably, the proposed steam etching approach is generally applicable, which can be readily extended to other ZIFs, such as ZIF-14, ZIF-69, and ZIF-71, thus representing a powerful strategy to construct hierarchically porous MOF materials.
Hybrid observer for high cell density cultures exhibiting overflow metabolism
Lisbel Barzaga Martell
Manuel Duarte-Mermoud

Lisbel Barzaga Martell

and 4 more

October 20, 2020
This work proposes a hybrid observer based on an asymptotic observer and an extended Kalman filter applied to S. cerevisiae's high-density cultures. The observer estimates biomass and ethanol concentrations based on dissolved oxygen, carbon dioxide, and substrate measurements. Numerical simulations show that the proposed hybrid observer is useful for monitoring the respirative and the respiro-fermentative regimes in high cell density cultivations, showing a robust behavior against measurement noise. The Monte Carlo simulations allowed the evaluation of the observer's performance when faced with changes in the plant's parameters, showing stability in all the evaluated scenarios. The methodology used in this study can be extended to different cell factories such as Pichia pastoris and Escherichia coli, modifying the yields and the kinetic and equilibrium parameters.
Editorial for AIChE Journal 2020 Futures Issue
Michael Harold

Michael Harold

October 21, 2020
Editorial – The third “Futures” issueThis month’s volume of AIChE Journal is the third “Futures” issue. I think now we’ve established a tradition. This is my favorite issue each year.Each year we invite a group of early career researchers to contribute their pioneering works. I have sought the input of the AIChE Journal editorial team and consulting editorial board to identify contributors. The criterion is that the prospective author be seven or less years removed from her or his initial appointment as an academic, industrial, or national lab researcher.During the publication year we have a session at the Annual AIChE meeting where several of the authors have the opportunity to present their research. (This being the year of COVID-19, these presentations will unfortunately be virtual.)The “Futures” issue parallels the annual “Founders” issue; while the “Founders” issue celebrates the scholarly legacies of the greats from our profession, the “Futures” issue recognizes the research of emerging scholars.I hope that you enjoy this third installment of the “Futures” series.On behalf of the AIChE Journal editorial team, we look forward to your input and suggestions. As always, thanks for your support of
Design and Retrofitting of Ultrasound Intensified and Ionic Liquid Catalyzed In Situ...
Dipesh Patle
Savyasachi Shrikhande

Dipesh Patle

and 1 more

October 20, 2020
In this study, new processes are designed for ultrasound assisted in situ algal biodiesel production using ionic liquid catalyst. Process retrofitting is then conducted using a divided-wall column (DWC) and multistage vapor recompression (MVR). Later, comparative analysis in terms of capital cost, cost of manufacturing (COM), cost of biodiesel, and carbon emission is presented. This study shows that the biodiesel cost is linearly dependent on the cost of feedstock and process economics can be improved by converting glycerol to triacetin. The process with DWC and MVR resulted in a significant saving in COM (13.84%), biodiesel cost (18.24%), utility cost (45.44%) and carbon emissions (45.84%) than those in its counterpart. New major contributions of this work are 1) process design for a novel ultrasound assisted and ionic liquid catalyzed algal biodiesel production, 2) implementation of DWC and MVR and 3) investigation of the uncertainty in the thermodynamic property.
Reactivity and charge transfer beyond the parabolic model: the “|Δµ| big is good” pri...
Ramon Miranda-Quintana
P. Ayers

Ramon Miranda-Quintana

and 2 more

October 20, 2020
We discuss an extension of the venerable Parr-Pearson parabolic charge transfer model that explicitly includes 3rd order effects. We then use this new model to provide new arguments supporting the validity of Parr and Yang’s “|Δµ| big is good” (DMB) principle. Additionally, we show how to re-derive this principle from the Parr-Pearson parabolic model, using simpler arguments than those presented in our previous proof of the DMB rule.
ab-intio study of anisotropic properties in isomorphic TiX2 (X=S, Se, Te)
Chhama Tiwari
Gulzar Ahmed

Chhama Tiwari

and 3 more

October 20, 2020
Isomorphic titanium dichalcogenide TiX2 (X=S, Se, Te) compounds exhibit very diverse and anisotropic chemical and physical properties. The temperature dependent electrical resistivity of TiSe2 was found to exhibit anomalous behavior at low temperatures (< 200 K) which was connected to the emergence of a unique charge density wave (CDW), which was explained on the basis of 2a0×c0 superstructure formation, whereas bulk TiS2 and TiTe2 do not exhibit CDW instability. In order to understand their diverse nature, we have systematically investigated the electronic structure of titanium dichalcogenides by using the FPLAPW and PAW methods based on the density functional theory (DFT). The energy bands calculated by implementing the latest generalized gradient approximation (GGA) with PBE and TB-mBJ potentials confirm the semiconducting nature of TiS2 and metallic nature of TiSe2 and TiTe2, however the Wu-Cohen potentials show a semi-metallic nature for all three dichalcogenides. The diverse properties of TiX2 are governed by two bands, S/Se/Te p-band close to the Γ-point and Ti 3d-band around M (L)-points. The presence of electron and hole pockets at the Fermi energy level have been previously confirmed experimentally, although our calculated size and extent of overlap of these pockets was overestimated compared to experiments. Various physical parameters such as electrical conductivity, Seebeck coefficient etc. which depend sensitively on nature of states at the Fermi level also amply illustrate the diversity of the compounds. The electron localization function and Bader charge partitioning illustrate the increasing covalency with varying chalcogenide atom, which is consistent with the spectral features observed in the DOS. The lattice dispersion of the titanium dichalcogenides are calculated by using the PAW method with PBE potentials. The phonon band structure is correlated to the electronic band structure in order to explain the occurrence of CDW. In TiSe2, the presence of a phonon mode with imaginary frequency indicated lattice instability against distortion. The displacements of Ti-Se atoms of this phonon mode allows the mixing of states of the electron and hole pockets, which leads to lattice distortion i.e. a CDW structure which lowers the energy of the system. Although there is a weak imaginary mode, the mixing of states is absent in TiS2 due to absence of electron or hole pockets, whereas TiTe2 is structurally most stable.
Why disulfiram is not a panacea?
Boris Cvek

Boris Cvek

October 20, 2020
Two recent studies in Nature and Nature Immunology suggest that an old anti-alcoholism drug disulfiram could treat covid-19 and sepsis, respectively [1-2]. In fact, disulfiram is highly reactive compound (creating both S-S bonds with thiols and chelates with metals) which almost does not exist in the body early after ingestion (the anti-alcoholism effect is caused by its metabolites). [3]
Dietary phytochemicals that can extend longevity by regulation of metabolism
Jie Shen
Jianying Shan

jie shen

and 6 more

October 20, 2020
Diet provides energy and nutrition for human survival, and also provides various joy of taste. Extensive studies have shown that the major components of diet, such as protein, carbohydrate and fat, play important roles in regulating aging and longevity. Whether other dietary ingredients can help prevent aging and extend longevity is a very interesting question. Here based on recent findings, we discussed dietary plant ingredients that can extend longevity by regulation of metabolism, targeting TRP channels, mitophagy, senescence pathways and circadian rhythms. Better understanding of the detailed effects and mechanisms of dietary ingredients on longevity regulation, would be helpful for developing new intervention tools for preventing aging and aging related diseases.
An Iterative Algorithm for Determining the Arc Length of a High Order Flat Bezier Cur...
Dmitry TARASOV
Oleg Milder

Dmitry TARASOV

and 1 more

October 20, 2020
Quantifying the spatial characteristics of information stored and disseminated electronically is a complex computational challenge. Flat vector objects such as symbols, tracks, routes, etc. are described using the mathematical apparatus of Bezier curves. Finding the perimeters of such objects, especially in the case of curves of order higher than the third, is associated with certain difficulties. Reducing the order of curves by dividing or splitting them into sub-curves of lower orders, accompanied by some decrease in the accuracy of the estimate, is a convenient method for fast calculating the perimeters of plane figures described by Bezier curves. In this work, we propose an iterative algorithm for determining the arc length of a Bezier curve, which compares different criteria for splitting a curve into sub-curves.
A Limited Precision Method for Determining the Perimeter of a Flat Vector Object Usin...
Dmitry TARASOV
Oleg Milder

Dmitry TARASOV

and 1 more

October 20, 2020
Plane shapes are one of the broadest domains for electronically stored information. Such vector objects, including texts, routes, etc. are often described using Bezier curves. Many data analysis tasks require determination of the perimeters of vector objects, which is associated with significant computational complexity; however, it is far from always necessary to calculate metrics with high accuracy. In this work, we propose splitting Bezier curves into arcs to reduce dimension. Thus, we quickly compute the perimeter of an arbitrary flat figure with limited precision.
Design, synthesis of nitrogen-rich triazine derivatives and its application in water...
Ma Xuelin
Zhang Xiaoyong

Ma Xuelin

and 3 more

October 20, 2020
A triazine nitrogen-rich derivative fluorescent probe, 1,1’-(6-chloro-1,3,5-triazine-2,4-diyl)bis(1H-benzo[d][1,2,3]triazole)(L), has been synthesized and successfully achieved for the efficient detection for Fe3+, Cr2O72-, nitrobenzene as a turn-off chemosensor in DMF/H2O. The quenching constant(Ksv) and detection of limit for Fe3+, Cr2O72-, nitrobenzene on fluorescence response of the sensor can be as low as 470.00 M-1, 359.94 M-1, 3.62*103 mL-1, 2.10*10-5 M, 5.73*10-5 M, 1.24*10-5 mL, respectively. On the contrary, It is applied to detected for toluene and xylene as a turn-on chemosensor in DMF. The quenching constant and detection of limit for toluene and xylene on fluorescence response of the sensor can be as low as -11.05 mL-1, -6.23 mL-1, 9.30*10-4 mL, 7.35*10-3 mL, respectively. The application of water sample and vegetables showed that the L had high sensitive detection for Fe3+ ions. Meanwhile the application of gasoline, diesel and engine oil showed that the L had high sensitive detection for toluene and xylene.
Stability and flip bifurcation of a three dimensional exponential system of differenc...
Chrysoula Mylona
Garyfalos Papaschinopoulos

Chrysoula Mylona

and 2 more

October 20, 2020
In this paper, we study the stability of the zero equilibrium and the occurrence of flip bifurcation on the following system of difference equations: \[x_{n+1} =a_1\frac{y_n}{b_1+y_n} +c_1\frac{x_ne^{k_1-d_1x_n}}{1+e^{k_1-d_1x_n}},\]\\ \[y_{n+1} =a_2\frac{z_n}{b_2+z_n} +c_2\frac{y_ne^{k_2-d_2y_n}}{1+e^{k_2-d_2y_n}},\]\\ \[z_{n+1} =a_3\frac{x_n}{b_3+x_n} +c_3\frac{z_ne^{k_3-d_3z_n}}{1+e^{k_3-d_3z_n}}\] where $a_i$, $b_i$, $c_i$, $d_i$, $k_i$, for $i=1,2,3$, are real constants and the initial values $x_0$, $y_0$ and $z_0$ are real numbers. We study the stability of this system in the special case when one of the eigenvalues is equal to -1 and the remaining eigenvalues have absolute value less than 1, using center manifold theory.
Potential role of Whooper Swans (Cygnus cygnus) in reassortment and dissemination of...
Ru Jia
BRAM VRANCKEN

Ru Jia

and 7 more

October 20, 2020
Surveillance of whooper swan migration is important for monitoring avian influenza transmission risk potential from east to west China between the East Asian--Australasian and Central Asian flyways. Here, we characterised the evolutionary and reasssortment history of H5N2 viruses isolated from 1866 fresh faeces samples of wintering whooper swans collected in the Sanmenxia Reservoir area, China. This was combined with information on the migration routes of whooper swans in Eastern Asia to elucidate the role of whooper swans in spreading the virus. All segments of the new H5N2 isolates belong to the Eurasian avian-like lineage and are closely related to wild-bird viruses from China, Korea and Mongolia covering the wintering, stopover and breeding grounds in migration routes of whooper swans. We further found that the temporal-spatial migration process of whooper swans was identical with the virus transmission and reassortment pathway in Eastern Asia particularly.
Nanobubbles for tumors: imaging and drug carriers
Rongxia Wu
Xiaotong Yang

Rongxia Wu

and 5 more

October 20, 2020
The development of nanobubble technology provides a good means for tumor diagnosis and treatment. In this review, the research and development progress of nanobubbles is discussed. On the one hand, they can be used as a good contrast agent for tumors and effectively visualize the shape of tumors. On the other hand, due to its good water solubility, high drug loading rate and stability, it is used for the delivery of anti-tumor drugs, mainly including oxygen nanobubbles, which can significantly improve the efficacy of chemotherapeutic drugs through precise administration and targeted reoxygenation in the hypoxic area of the tumor; there are also vapor nanobubbles, which are formed by external forces (such as heat or sound) to induce instantaneous stimulation of nanoparticles, destroy the structure and release drugs to achieve therapeutic effects. Nanobubbles can also be used in combination therapy with other drugs. It is expected that this review will provide new ideas for tumor applications based on nanobubble technology and promote the process of tumor treatment.
Mapping nanoscale electric field hotspots of a plasmon-molecule system: a theoretical...
Junais Habeeb Mokkath

Junais Habeeb Mokkath

October 20, 2020
The coherent interaction between localized surface plasmon resonance modes and excitons of a single or a collection of quantum emitters have fueled the development of novel applications in quantum optics and material science. In this work, using first-principles simulations, we analyse the modifications in absorption spectra and electric near-field enhancements in a structure consisting of an aluminum nanotriangle interacting with a varying number of pyridine molecules (placed at the nanotriangle tips) in close proximity. What’s more, we find very interesting spatial variation in induced electron density and electric near-field enhancements with a remarkable dependence on the number of interacting pyridine molecules and the direction of light illumination. Our results may help to improve our understanding of the light-matter interaction at the sub-nanometer scale.
Doping effect of sulfur substituting on Zirconium dioxide ZrO2
Samira Idrissi
soumia ziti

Samira Idrissi

and 3 more

October 20, 2020
In this paper, we use the density functional theory (DFT) calculations under Quantum Espresso package to characterize the doping effect of sulfur substituting on the Zirconium dioxide ZrO2. Through the density of states and the band structure calculations, a direct band gap is appearing for the pure and doped studied system. The electronic properties analysis shows that the doping with sulfur could considerably decrease the band gap of doped ZrO2 by the presence of an impurity state of sulfur 3 p on the up spin of the valence band. The results of the ab-initio density functional theory investigations show that the substitutional sulfur dopants incorporated into the Zirconium dioxide ZrO2 drastically and affect the electronic structure of the studied material. In fact, the doping of Zirconium dioxide ZrO2 with appropriate concentration values of sulfur leads to band gap values in the interval (1-2) eV. We recall that the band structure and density of states can improve among others: the energy gap of this doped ZrO2 material. In fact, we have started from 1.3 eV for the pure ZrO2 to reach 1.2 eV for 9% of sulfur doping. This last energy gap value is suitable for photovoltaic application.
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