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In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future

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npj Computational Materials 2017年第1期3卷 263-274页

作者： Supratik kar juganta k.roy Jerzy Leszczynski Interdisciplinary Center for Nanotoxicity Department of Chemistry and BiochemistryJackson State UniversityJacksonMS 39217USA

Advances in solar cell technology require designing of new organic dye sensitizers for dye-sensitized solar cells with high power conversion efficiency to circumvent the disadvantages of silicon-based solar *** silico studies including quantitative structureproperty relationship analysis combined with quantum chemical analysis were employed to understand the primary electron transfer mechanism and photo-physical properties of 273 arylamine organic dyes from 11 diverse chemical families explicit to iodine *** direct quantitative structure-property relationship models enable identification of the essential electronic and structural attributes necessary for quantifying the molecular prerequisites of 11 classes of arylamine organic dyes,responsible for high power conversion efficiency of dye-sensitized solar ***,N,N′-dialkylaniline and indoline have been least explored classes under arylamine organic dyes for dye-sensitized solar ***,the identified properties from the corresponding quantitative structure-property relationship models of the mentioned classes were employed in designing of“lead dyes”.Followed by,a series of electrochemical and photo-physical parameters were computed for designed dyes to check the required variables for electron flow of dye-sensitized solar *** combined computational techniques yielded seven promising lead dyes each for all three chemical classes ***(130,183,and 46%)increment in predicted %power conversion efficiency was observed comparing with the existing dye with highest experimental %power conversion efficiency value for tetrahydroquinoline,N,N′-dialkylaniline and indoline,respectively maintaining required electrochemical parameters.

关键词： designing dye aniline

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Bed dynamics of gas-solid fluidized bed with rod promoter

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China Particuology 2007年第4期5卷 261-266页

作者： Awadhesh kumar Gopendra k.roy Department of Civil Engineering National Institute of TechnologyRourkela 769008OrissaIndia Department of Chemical Engineering National Institute of TechnologyRourkela 769008OrissaIndia

The dynamic characteristics of a gas-solid fluidized bed with different rod promoters have been investigated in terms of bed expansion and fluctuation, minimum fluidization velocity and distributor-to-bed pressure drop ratio at minimum fluidization velocity. Experimentation based on statistical design has been carried out and model equations using factorial design of experiments have been developed for the above mentioned quantities for a promoted gas-solid fluidized bed. The model equations have been tested with additional experimental data. The system variables include four types of rod promoters of varying blockage volume, bed particles of four sizes and four initial static bed heights. A comparison between the predicted values of the output variables using the proposed model equation with their corresponding experimental ones shows fairly good agreement.

关键词： Dynamic characteristics Statistical design Gas-solid fluidization Rod promoter

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The lattice Boltzmann Peierls Callaway equation for mesoscopic thermal transport modeling

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International Journal of Smart and Nano Materials 2012年第1期3卷 47-63页

作者： Jonghoon Lee Sangwook Sihn Ajit k.roy Barry L.Farmer Thermal Sciences and Materials Branch Materials and Manufacturing DirectorateAir Force Research LaboratoryWright Patterson Air Force BaseOhio 45433USA Universal Technology Corporation 1270 N.Fairfield Rd.DaytonOH 45432USA University of Dayton Research Institute 300 College ParkDaytonOhio 45469USA Materials and Manufacturing Directorate Air Force Research LaboratoryWright Patterson Air Force BaseOhio 45433USA

The lattice Boltzmann Peierls Callaway(LBPC)method is a recent development of the versatile lattice Boltzmann formalism aimed at a numerical experiment on mesoscale thermal transport in a multiphase phonon *** aspects of mesoscopic thermal trans-port are discussed:the finite phonon mean free path and the interface thermal *** on the phonon momentum screening length measured in the LBPC computa-tional apparatus,the validity of the Umklapp collision relaxation time in the Callaway collision operator is examined *** discrete nature of the spatio-temporal domain in the LBPC method,along with the linear approximation of the exponential screening mechanism in the Callaway operator,reveals a large discrepancy between the effective phonon mean free path and the analytic phonon mean free path when the relaxation time is *** link bounce back interface phonon collision rule is used to realize the interface thermal resistance between phonon gases with dissimilar dispersion *** with the Callaway collision operator for the bulk phonon dynam-ics,the interface phonon collision process is regarded as a linear relaxation mechanism toward the local pseudo-equilibrium phonon distribution uniquely defined by the energy conservation *** interface thermal resistance is linearly proportional to the relaxation time of the proposed phonon interface collision rule.

关键词： lattice Boltzmann method link bounce back collision rule Boltzmann Peierls equation phonon hydrodynamics kapitza length interfacial thermal resistance

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Human wetland dependency and socio-economic evaluation of wetland functions through participatory approach in rural India

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Water Science and Engineering 2010年第4期3卷 467-479页

作者： Malabika BISWAS Nihar R.SAMAL Pankaj k.roy Asis MAZUMDAR School of Water Resources Engineering Jadavpur University Department of Civil Engineering National Institute of Technology CUNY Institute for Sustainable Cities Hunter CollegeCity University of New York

Wetlands are an important source of natural resources upon which rural economies depend. They have increasingly been valuable for their goods and services, and the intrinsic ecological value they provide to local populations, as well as people living outside the periphery of the wetlands. Stakeholders＇ participation is essential to the protection and preservation of wetlands because it plays a very important role economically as well as ecologically in the wetland system. The objective of this study was to determine whether gender, educational status, mouzas （which are constituents of a block according to the land reform of the West Bengal Government in India）, and wetland functions have any influence on the annual income of the local community. Considering a floodplain wetland in rural India, the focus was extended to recognize the pattern of wetland functions according to the nature of people＇s involvement through cluster analysis of the male and female populations. Using the statistical software R-2.8.1, an ANOVA （analysis of variance） table was constructed. Since the p value （significance level） was lower than 0.05 for each case, it can be concluded that gender, educational status, mouzas, and wetland functions have a significant influence on annual income. However, S-PLUS-2000 was applied to obtain a complete scenario of the pattern of wetland functions, in terms of involvement of males and females, through cluster analysis. The main conclusion is that gender, educational status, mouzas, and wetland functions have significant impacts on annual income, while the pattern of occupation of the local community based on wetland functions is completely different for the male and female populations.

关键词： wetland dependency socio-economic evaluation wetland functions rural India cluster analysis

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Charge transfer of carbon nanomaterials for efficient metal‐free electrocatalysis

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Interdisciplinary Materials 2022年第1期1卷 28-50页

作者： Rajib Paul Qingfeng Zhai Ajit k.roy Liming Dai Department of Macromolecular Science and Engineering Case School of EngineeringCase Western Reserve UniversityClevelandOhioUSA Australian Carbon Materials Centre(A-CMC) School of Chemical EngineeringUniversity of New South WalesSydneyNew South WalesAustralia Materials and Manufacturing Directorate Air Force Research LaboratoryDaytonOhioUSA

Recently,carbon-based metal-free electrocatalysts(C‐MFECs)have drawn considerable research attention because of their attractive physicochemical characteristics,cost-effectiveness,and ability to convert and store energy *** intramolecular charge transfer among different parts of the carbon electrocatalyst and/or intermolecular charge transfer between elec-trocatalyst and electrolyte dictate the ultimate energy conversion *** results and theoretical analyses have demonstrated that rational design of metal-free carbon nanomaterials,coupled with proper in-tramolecular charge transfer through heteroatom doping,incorporation of Stone-Wales defects,and/or intermolecular charge transfer through adsorp-tion of appropriate molecules/moieties,can promote efficient *** this article,we will first provide the related theoretical principles and then present an overview on the rational design and development of C-MFECs for efficient charge transfer,followed by elucidating charge-transfer processes for different electrocatalytic reactions related to renewable energy conversion and environmental remediation ***,the current challenges and future perspectives in this exciting field will be discussed.

关键词： carbon catalyst charge transfer defect doping

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Microwave-assisted reduction roasting–magnetic separation studies of two mineralogically different low-grade iron ores

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International Journal of Minerals,Metallurgy and Materials 2020年第11期27卷 1449-1461页

作者： Subhnit k.roy Deepak Nayak Nilima Dash Nikhil Dhawan Swagat S.Rath Mineral Processing Department CSIR-Institute of Minerals and Materials TechnologyBhubaneswar 751013India Department of Metallurgical and Materials Engineering Indian Institute of TechnologyRoorkee 247667India

The microwave-assisted reduction behaviours of two low-grade iron ores having a similar Fe content of 49wt%but distinctly different mineralogical and liberation characteristics were *** performances in terms of the iron grade and recovery as obtained from statistically designed microwave(MW)roasting followed by low-intensity magnetic separation(LIMS)experiments were *** respective optimum conditions,the titano-magnetite ore(O1)could yield an iron concentrate of 62.57%Fe grade and 60.01%Fe recovery,while the goethitic ore(O2)could be upgraded to a concentrate of 64.4%Fe grade and 33.3%Fe *** with the goethitic ore,the titanomagnetite ore responded better to MW *** characterization studies of the feed and roasted products obtained at different power and time conditions using X-ray diffraction,optical microscopy,vibrating-sample magnetometry,and electron-probe microanalysis explain the sequential reduction in the iron oxide ***,taking advantage of the MW absorbing character of the titano-magnetite ore,a blend of the same with the goethite-rich ore at a weight ratio of 60:40(O2:O1)was subjected to MW roasting that resulted in a concentrate of 61.57%Fe grade with a Fe recovery of 64.47%.

关键词： microwave reduction roasting titano-magnetite ore goethitic ore magnetic separation

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A novel microscale selective laser sintering(μ-SLS)process for the fabrication of microelectronic parts

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Microsystems & Nanoengineering 2019年第1期5卷 1-14页

作者： Nilabh k.roy Dipankar Behera Obehi G.Dibua Chee S.Foong Michael A.Cullinan Department of Mechanical Engineering The University of Texas at Austin204 E.Dean Keeton StAustinTX 78712USA NXP Semiconductors 6501W William Cannon DrAustinTX 78735US

One of the biggest challenges in microscale additive manufacturing is the production of three-dimensional,microscale metal parts with a high enough throughput to be relevant for commercial *** paper presents a new microscale additive manufacturing process called microscale selective laser sintering(μ-SLS)that can produce true 3D metal parts with sub-5μm resolution and a throughput of greater than 60mm^(3)/***μ-SLS,a layer of metal nanoparticle ink is first coated onto a substrate using a slot die coating *** ink is then dried to produce a uniform nanoparticle ***,the substrate is precisely positioned under an optical subsystem using a set of coarse and fine nanopositioning *** the optical subsystem,laser light that has been patterned using a digital micromirror array is used to heat and sinter the nanoparticles into the desired *** set of steps is then repeated to build up each layer of the 3D part in theμ-SLS ***,this new technology offers the potential to overcome many of the current limitations in microscale additive manufacturing of metals and become an important process in microelectronics packaging applications.

关键词： coating process additive

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Clone-World:A visual analytic system for large scale software clones

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Visual Informatics 2019年第1期3卷 18-26页

作者： Debajyoti Mondal Manishankar Mondal Chanchal k.roy kevin A.Schneider Yukun Li Shisong Wang Department of Computer Science University of SaskatchewanSaskatoonSKCanada

With the era of big data approaching,the number of software systems,their dependencies,as well as the complexity of the individual system is becoming larger and more *** these evolving software systems is thus a primary challenge for cost-effective software management and *** this paper we perform a case study with evolving code *** programmers often need to manually analyze the co-evolution of clone fragments to decide about refactoring,tracking,and bug ***,manual analysis is time consuming,and nearly infeasible for a large number of clones,e.g.,with millions of similarity pairs,where clones are evolving over hundreds of software *** propose an interactive visual analytics system,Clone-World,which leverages big data visualization approach to manage code clones in large software ***-World,gives an intuitive yet powerful solution to the clone analytic ***-World combines multiple informationlinked zoomable views,where users can explore and analyze clones through interactive exploration in real *** studies and experts’reviews suggest that Clone-World may assist developers in many real-life software development and maintenance *** believe that Clone-World will ease the management and maintenance of clones,and inspire future innovation to adapt visual analytics to manage big software systems.

关键词： Visual analytics Software clones Multivariate networks

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Hypercalciuria switches Ca^(2+) signaling in proximal tubular cells,induces oxidative damage to promote calcium nephrolithiasis

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Genes & Diseases 2022年第2期9卷 531-548页

作者： Samuel Shin Cliff-Lawrence Ibeh Eugenia Awuah Boadi Bok-Eum Choi Sanjit k.roy Bidhan C.Bandyopadhyay Calcium Signaling Laboratory Research ServiceVeterans Affairs Medical Center50 Irving StreetNWWashingtonDC 20422USA

Proximal tubule(PT)transports most of the renal Ca^(2+),which was usually described as paracellular(passive).We found a regulated Ca^(2+)entry pathway in PT cells via the apical transient receptor potential canonical 3(TRPC3)channel,which initiates transcellular Ca^(2+)*** TRPC3 knockout(−/−)mice were mildly hypercalciuric and displayed luminal calcium phosphate(CaP)crystals at Loop of Henle(LOH),no CaP+calcium oxalate(CaOx)mixed urine crystals were spotted,which are mostly found in calcium nephrolithiasis(CaNL).Thus,we used oral calcium gluconate(CaG;2%)to raise the PT luminal[Ca^(2+)]o further in TRPC3−/−mice for developing such mixed stones to understand the mechanistic role of PT-Ca^(2+)signaling in ***,CaG-treated mice urine samples presented with numerous mixed crystals with remains of PT cells,which were pronounced in TRPC3−/−mice,indicating PT cell ***,PT cells from CaG-treated groups switched their mode of Ca^(2+)entry from receptor-operated to store-operated pathway with a sustained rise in intracellular[Ca^(2+)]([Ca^(2+)]i),indicating the stagnation in PT Ca^(2+)***,those PT cells from CaG-treated groups demonstrated an upregulation of calcification,inflammation,fibrotic,oxidative stress,and apoptotic genes;effects of which were more robust in TRPC3 ablated ***,kidneys from CaG-treated groups exhibited fibrosis,tubular injury and calcifications with significant reactive oxygen species generation in the urine,thus,indicating in vivo *** together,excess PT luminal Ca^(2+)due to escalation of hypercalciuria in TRPC3 ablated mice induced surplus CaP crystal formation and caused stagnation of PT[Ca^(2+)]i,invoking PT cell injury,hence mixed stone formation.

关键词： Apoptosis Ca^(2+)þsignaling Calcium nephrolithiasis Chronic kidney disease Fibrosis Hypercalciuria Inflammation Oxidative stress

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Electricity consumption patterns within cities:application of a data-driven settlement characterization method

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International Journal of Digital Earth 2020年第1期13卷 119-135页

作者： Pranab k.roy Chowdhury Jeanette E.Weaver Eric M.Weber Dalton Lunga St.Thomas M.LeDoux Amy N.Rose Budhendra L.Bhaduri Urban Dynamics Institute&Geographic Information Science and Technology Group Oak Ridge National LaboratoryOak RidgeTNUSA Bredesen Center For Interdisciplinary Research and Graduate Education University of TennesseeKnoxvilleTNUSA

Urban areas presently consume around 75%of global primary energy supply,which is expected to significantly increase in the future due to urban *** sustainable,universal energy access is a pressing challenge for most parts of the *** urban energy consumption patterns may help to address the challenges to urban sustainability and energy ***,urban energy analyses are severely limited by the lack of urban energy *** datasets are virtually non-existent for the developing *** per current projections,most of the new urban growth is bound to occur in these data-starved ***,there is an urgent need of research methods for monitoring and quantifying urban energy utilization ***,we apply a data-driven approach to characterize urban settlements based on their formality,which is then used to assess intraurban urban energy consumption in Johannesburg,South Africa;Sana’a,Yemen;and Ndola,*** is the fastest growing energy *** analyzing the relationship between the settlement types and the corresponding nighttime light emission,a proxy of electricity consumption,we assess the differential electricity consumption *** study presents a simple and scalable solution to fill the present data void to understand intra-city electricity consumption patterns.

关键词： Settlement characterization cities urban electricity consumption VIIRS nighttime lights developing countries

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