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Realizing unipolar and bipolar intrinsic skyrmions in MXenes from high-fidelity first-principles calculations

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npj Computational Materials 2023年第1期9卷 553-564页

作者： Arnab Kabiraj Santanu mahapatra Nano-Scale Device Research Laboratory Department of Electronic Systems EngineeringIndian Institute of Science(IISc)BangaloreBengaluru 560012India

Magnetic skyrmions,which are topologically protected tiny spin textures,have emerged as information carriers in energy-efficient logic and memory *** are commonly realized by inducing large Dzyaloshinskii–Moriya interaction(DMI)in the interface of heavy metal *** the advent of two-dimensional magnetism,it is being envisioned to host intrinsic skyrmions in a monolayer,which will be free from any interfacial defect and stacking *** using high-fidelity exchange-correlation functional-based first-principles calculations,we investigate such a possibility in methodically designed non-centrosymmetric MXene *** a search space of about 3000 materials,our customized high-throughput computational pipeline systematically harnesses out-of-the-plane and in-plane magnetism along with strong DMI to realize typical‘unipolar’skyrmions in 78 materials and exotic‘bipolar’skyrmions in 13 *** and atomistic Monte Carlo simulations further reveal that skyrmions in some of these materials may be stable at room temperature without any external magnetic *** study may pave the way for the practical realization of skyrmions-based information technology.

关键词： field intrinsic principles

Precise tracking of tip-induced structural variation at the single-chemical-bond limit

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Light(Science & Applications) 2023年第1期12卷 15-16页

作者： Sayantan mahapatra Nan Jiang Department of Chemistry University of Illinois ChicagoChicagoIL 60607USA

Sub-nanometer-resolved TERS provides a systematic way for investigating tip-molecule interaction and molecular motions,enabling a promising approach to examine on-surface reaction mechanisms and catalysis at the micro... 详细信息

关键词： level. limit catalysis

Sulfide oxidation in fluidized bed bioreactor using nylon support material

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Journal of Environmental Sciences 2012年第3期24卷 512-519页

作者： Varsha Midha M K Jha apurba Dey Department of Chemical Engineering National Institute of TechnologyJalandhar 144011India Department of Biotechnology National Institute of Technology DurgapurIndia

A continuous fluidized bed bioreactor （FBBR） with nylon support particles was used to treat synthetic sulfide wastewater at different hydraulic retention time of 25, 50 and 75 min and upflow velocity of 14, 17 and 20 m/hr. The effects of upflow velocity, hydraulic retention time and reactor operation time on sulfide oxidation rate were studied using statistical model. Mixed culture obtained from the activated sludge, taken from tannery effluent treatment plant, was used as a source for microorganisms. The diameter and density of the nylon particles were 2-3 mm and 1140 kg/m3, respectively. Experiments were carried out in the reactor at a temperature of （30 ± 2）°C, at a fixed bed height of 16 cm after the formation of biofilm on the surface of support particles. Biofilm thickness reached （42 ± 3） μm after 15 days from reactor start-up. The sulfide oxidation, sulfate and sulfur formation is examined at all hydraulic retention times and upflow velocities. The results indicated that almost 90%-92% sulfide oxidation was achieved at all hydraulic retention times. Statistical model could explain 94% of the variability and analysis of variance showed that upflow velocity and hydraulic retention time slightly affected the sulfide oxidation rate. The highest sulfide oxidation of 92% with 70% sulfur was obtained at hydraulic retention time of 75 min and upflow velocity of 14 m/hr.

关键词： biofilm fluidized bed bioreactor mixed culture sulfide oxidation

Environmental perspectives of COVID-19 outbreaks:A review

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World Journal of Gastroenterology 2021年第35期27卷 5822-5850页

作者： Palas Samanta apurba Ratan Ghosh Department of Environmental Science Sukanta MahavidyalayaUniversity of North BengalDhupguri 735210West BengalIndia Department of Environmental Science The University of BurdwanBurdwan 713104West BengalIndia

The coronavirus disease 2019(COVID-19)pandemic,caused by the novel virus severe acute respiratory syndrome coronavirus 2(SARS-CoV-2),began in December 2019 in China and has led to a global public health ***,it was known as 2019-nCoV and caused disease mainly through respiratory *** COVID-19 outbreak is ranked third globally as the most highly pathogenic disease of the twenty-first century,after the outbreak of SARS-CoV and Middle East respiratory syndrome in 2002 and 2012,***,laboratory,and diagnostic methodology have been demonstrated in some observational *** systematic reviews on COVID-19 have been published regarding the integration of COVID-19 outbreaks(monitoring,fate and treatment)with environmental and human health ***,this review systematically addresses environmental aspects of COVID-19 outbreak such as the origin of SARS-CoV-2,epidemiological characteristics,diagnostic methodology,treatment options and technological advancement for the prevention of COVID-19 ***,we integrate COVID-19 outbreaks(monitoring,fate and treatment)with environmental and human health *** believe that this review will help to understand the SARS-CoV-2 outbreak as a multipurpose document,not only for the scientific community but also for global *** should adopt emergency preparedness such as prepare human resources,infrastructure and facilities to treat severe COVID-19 as the virus spreads rapidly globally.

关键词： COVID-19 SARS-CoV-2 virus Environmental perspectives Epidemiological characteristics Public health Emergency preparedness

High-throughput design of functional-engineered MXene transistors with low-resistive contacts

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npj Computational Materials 2022年第1期8卷 1917-1929页

作者： Sirsha Guha Arnab Kabiraj Santanu mahapatra Nano-Scale Device Research Laboratory Department of Electronic Systems EngineeringIndian Institute of Science(IISc)BangaloreBangalore560012India

Two-dimensional material-based transistors are being extensively investigated for CMOS(complementary metal oxide semiconductor)technology extension;nevertheless,downscaling appears to be challenging owing to high metal-semiconductor contact ***,we propose a functional group-engineered monolayer transistor architecture that takes advantage of MXenes’natural material chemistry to offer low-resistive *** design an automated,high-throughput computational pipeline that first performs hybrid density functional theory-based calculations to find 16 sets of complementary transistor configurations by screening more than 23,000 materials from an MXene database and then conducts self-consistent quantum transport calculations to simulate their current-voltage characteristics for channel lengths ranging from 10 nm to 3 *** of these devices has been found to meet the requirements of the international roadmap for devices and systems(IRDS)for several benchmark metrics(on current,power dissipation,delay,and subthreshold swing).The proposed balanced-mode,functional-engineered MXene transistors may lead to a realistic solution for the sub-decananometer technology scaling by enabling doping-free intrinsically low contact resistance.

关键词： functional complementary doping

Test Case Prioritization in Unit and Integration Testing:A Shuffled-Frog-Leaping Approach

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Computers, Materials & Continua 2023年第3期74卷 5369-5387页

作者： Atulya Gupta Rajendra Prasad mahapatra Department of Computer Science and Engineering SRMISTDelhi-NCR CampusGhaziabad201204India

Both unit and integration testing are incredibly crucial for almost any software application because each of them operates a distinct process to examine the *** to resource constraints,when software is subjected to modifications,the drastic increase in the count of test cases forces the testers to opt for a test optimization *** such strategy is test case prioritization(TCP).Existing works have propounded various methodologies that re-order the system-level test cases intending to boost either the fault detection capabilities or the coverage efficacy at the ***,singularity in objective functions and the lack of dissimilitude among the re-ordered test sequences have degraded the cogency of their *** such gaps and scenarios when the meteoric and continuous updations in the software make the intensive unit and integration testing process more fragile,this study has introduced a memetics-inspired methodology for *** proposed structure is first embedded with diverse parameters,and then traditional steps of the shuffled-frog-leaping approach(SFLA)are followed to prioritize the test cases at unit and integration *** 5 standard test functions,a comparative analysis is conducted between the established algorithms and the proposed approach,where the latter enhances the coverage rate and fault detection of re-ordered test *** results related to the mean average percentage of fault detection(APFD)confirmed that the proposed approach exceeds the memetic,basic multi-walk,PSO,and optimized multi-walk by 21.7%,13.99%,12.24%,and 11.51%,respectively.

关键词： Test case prioritization unit testing shuffled frog leaping approach memetic based optimization algorithm integration testing

Surface-engineered gadolinium oxide nanorods and nanocuboids for bioimaging

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Rare Metals 2021年第4期40卷 848-857页

作者： Nitya Ramesh Chawda Santosh Kumar mahapatra Indrani Banerjee School of Nano Sciences Central University of GujaratGandhinagar 382030India Department of Physical Sciences Central University of PunjabBathinda 151001India

Folic acid and D-gluconic acid-capped gadolinium oxide nanorods and nanocuboids were synthesized via co-precipitation *** study of relaxivity factor on the role of capping and morphology for enhancing contrast ability for T_(1) and T_(2) magnetic resonance imaging(MRI) was *** obtained r_(2)/r_(1) ratio for folic acid and D-gluconic acid-capped gadolinium oxide nanorods and nanocuboids was 1.5 and 1.3,*** nanocrystals were characterized and presented with properties such as good dispersity and stability required for standard contrast agent used in *** characterization and the analysis of capping agent for nanocrystals suggest the preferable use of carbohydrate moieties with higher number of hydroxyl functional group reacted with urea and hydrogen peroxide for desired morphology and anisotropic ***-differential thermal analysis(TG-DTA) illustrated the amount of capping,transition temperature from Gd(OH)3 to GdOOH and crystallization temperature from GdOOH to *** nanocrystals would be significant for other biomedical applications such as drug delivery when equipped with well-functionalized drug molecules.

关键词： Contrast agent Nanomaterials Magnetic resonance imaging Imaging

High-throughput discovery of high Curie point two-dimensional ferromagnetic materials

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npj Computational Materials 2020年第1期6卷 1381-1389页

作者： Arnab Kabiraj Mayank Kumar Santanu mahapatra Nano-Scale Device Research Laboratory Department of Electronic Systems EngineeringIndian Institute of Science(IISc)BangaloreBangalore 560012India

Databases for two-dimensional materials host numerous ferromagnetic materials without the vital information of Curie temperature since its calculation involves a manually intensive complex *** this work,we develop a fully automated,hardwareaccelerated,dynamic-translation based computer code,which performs first principles-based computations followed by Heisenberg model-based Monte Carlo simulations to estimate the Curie temperature from the crystal *** employ this code to conduct a high-throughput scan of 786 materials from a database to discover 26 materials with a Curie point beyond 400 *** rapid data mining,we further use these results to develop an end-to-end machine learning model with generalized chemical features through an exhaustive search of the model space as well as the *** discover a few more high Curie point materials from different sources using this data-driven *** material informatics,which agrees well with recent experiments,is expected to foster practical applications of two-dimensional magnetism.

关键词： structure process ferromagnetic

Forecasting of Software Reliability Using Neighborhood Fuzzy Particle Swarm Optimization Based Novel Neural Network

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IEEE/CAA Journal of Automatica Sinica 2019年第6期6卷 1365-1383页

作者： Pratik Roy Ghanshaym Singha mahapatra Kashi Nath Dey Department of Computer Science and Engineering University of CalcuttaKolkata-700106India Department of Mathematics National Institute of TechnologyPuducherryKaraikal-609609India

This paper proposes an artificial neural network(ANN) based software reliability model trained by novel particle swarm optimization(PSO) algorithm for enhanced forecasting of the reliability of software. The proposed ANN is developed considering the fault generation phenomenon during software testing with the fault complexity of different levels. We demonstrate the proposed model considering three types of faults residing in the software. We propose a neighborhood based fuzzy PSO algorithm for competent learning of the proposed ANN using software failure data. Fitting and prediction performances of the neighborhood fuzzy PSO based proposed neural network model are compared with the standard PSO based proposed neural network model and existing ANN based software reliability models in the literature through three real software failure data sets. We also compare the performance of the proposed PSO algorithm with the standard PSO algorithm through learning of the proposed ANN. Statistical analysis shows that the neighborhood fuzzy PSO based proposed neural network model has comparatively better fitting and predictive ability than the standard PSO based proposed neural network model and other ANN based software reliability models. Faster release of software is achievable by applying the proposed PSO based neural network model during the testing period.

关键词： Artificial neural network(ANN) fuzzy particle swarm optimization(PSO) reliability prediction software reliability