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FPGA Accelerators for Computing Interatomic Potential-Based Molecular Dynamics simulation for Gold Nanoparticles: Exploring Different Communication Protocols

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Computers, Materials and Continua 2024年第3期80卷 3803-3818页

作者： Patel A. Vasudevan s. Bulusu s. Department of Electrical Engineering Indian Institute of Technology Indore Indore 453552 India Department of Chemistry Indian Institute of Technology Indore Indore 453552 India

Molecular Dynamics (MD) simulation for computing Interatomic Potential (IAP) is a very important high-Performance Computing (hPC) application. MD simulation on particles of experimental relevance takes huge computation time, despite using an expensive high-end server. heterogeneous computing, a combination of the Field Programmable Gate Array (FPGA) and a computer, is proposed as a solution to compute MD simulation efficiently. In such heterogeneous computation, communication between FPGA and Computer is necessary. One such MD simulation, explained in the paper, is the (Artificial Neural Network) ANN-based IAP computation of gold (Au147 & Au309) nanoparticles. MD simulation calculates the forces between atoms and the total energy of the chemical system. This work proposes the novel design and implementation of an ANN IAP-based MD simulation for Au147 & Au309 using communication protocols, such as Universal Asynchronous Receiver-Transmitter (UART) and Ethernet, for communication between the FPGA and the host computer. To improve the latency of MD simulation through heterogeneous computing, Universal Asynchronous Receiver-Transmitter (UART) and Ethernet communication protocols were explored to conduct MD simulation of 50,000 cycles. In this study, computation times of 17.54 and 18.70 h were achieved with UART and Ethernet, respectively, compared to the conventional server time of 29 h for Au147 nanoparticles. The results pave the way for the development of a Lab-on-a-chip application. Copyright © 2024 The Authors. Published by Tech science Press.

关键词： Ethernet hardware accelerator heterogeneous computing interatomic potential (IAP) MD simulation peripheral component interconnect express (PCIe) UART

Understanding the corrosion and bio-corrosion behaviour of Magnesium composites – a critical review

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Journal of Magnesium and Alloys 2024年第3期12卷 890-939页

作者： Prithivirajan sekar s.K.Panigrahi Department of Mechanical Engineering Indian Institute of Technology MadrasChennai600036India Applied Magnesium Research Center Center of Excellence in Materials and Manufacturing for Futuristic MobilityIndian Institute of Technology MadrasChennai600036India

Realising the potential of Magnesium(Mg),several globally leading ventures have invested in the Mg industry,but their relatively poor corrosion resistance is a never ending saga till *** corrosion and bio-corrosion behaviour of Mg has gained research attention and still remains a hot topic in the application of automobile,aerospace and biomedical *** intrinsic high electrochemical nature of Mg limits their utilization in diverse *** scenario has prompted the development of Mg composites with an aim to achieve superior corrosion and bio-corrosion *** present review enlightens the influence of grain size(Gs),secondary phase,texture,type of matrix and reinforcement on the corrosion and bio-corrosion behaviour of Mg ***,the corrosion and bio-corrosion behaviour of Mg composites manufactured by primary and secondary processing routes are ***,the comprehensive corrosion and bio-corrosion mechanisms of these Mg composites are ***,the individual role of Gs,texture and corrosive medium on corrosion and bio-corrosion behaviour of Mg composites are clarified and *** challenges encountered,unanswered issues in this field are explained in detail and accordingly the scope for future research is *** review is presented from basic concrete background to advanced corrosion mechanisms with an aim of creating interest among the readers like students,researchers and industry experts from various research ***,the corrosion and bio-corrosion behaviour of Mg composites are critically reviewed for the first time to:(i)contribute to the body of knowledge,(ii)foster research and development,(iii)make breakthrough,and(iv)create life changing innovations in the field of Mg composite corrosion.

关键词： Corrosion Bio corrosion Magnesium alloys Magnesium composites Magnesium implants.

Conformally symmetric wormhole solutions supported by non-commutative geometry in f(Q,T)gravity

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Communications in Theoretical Physics 2024年第2期76卷 111-124页

作者： Chaitra Chooda Chalavadi V Venkatesha N s Kavya s V Divya Rashmi Department of P.G.studies and Research in Mathematics Kuvempu UniversityShankaraghattaShivamogga 577451KarnatakaIndia Department of Mathematics Vidyavardhaka College of EngineeringMysuru—570002India

This paper investigates wormhole solutions within the framework of extended symmetric teleparallel gravity,incorporating non-commutative geometry,and conformal *** achieve this,we examine the linear wormhole model with anisotropic fluid under Gaussian and Lorentzian *** primary objective is to derive wormhole solutions while considering the influence of the shape function on model parameters under Gaussian and Lorentzian *** resulting shape function satisfies all the necessary conditions for a traversable ***,we analyze the characteristics of the energy conditions and provide a detailed graphical discussion of the matter contents via energy ***,we explore the effect of anisotropy under Gaussian and Lorentzian ***,we present our conclusions based on the obtained results.

关键词： traversable wormhole f(Q T)gravity energy conditions non-commutative geometry conformal motion

Innovations in endoscopic ultrasound for portal hypertension and its role in managing complications in clinical practice:Lessons learned from a tertiary referral public hospital

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Portal hypertension & Cirrhosis 2024年第1期3卷 31-35页

作者： Cosmas R.A.Lesmana Kemal F.Kalista saut h.h.Nababan Juferdy Kurniawan Chyntia O.M.Jasirwan Andri s.sulaiman Irsan hasan Rino A.Gani Department of Internal Medicine Hepatobiliary DivisionDr.Cipto Mangunkusumo National General HospitalMedical Faculty Universitas IndonesiaJakartaIndonesia Digestive Disease&GI Oncology Center Medistra HospitalJakartaIndonesia Gastrointestinal Cancer Center MRCCC Siloam Semanggi HospitalJakartaIndonesia

Portal hypertension(Ph)poses significant *** paper presents an innovative study on the utilization of endoscopic ultrasound(EUs)for both the diagnosis and management of *** at *** Mangunkusumo National General hospital in Jakarta,this retrospective case series included patients diagnosed with Ph through clinical examination,imaging evaluation,and *** criteria comprised a history of reduced blood consumption within the last 5 days,hepatocellular carcinoma,massive ascites,or elevated international normalized ratio(>1.4).EUs-guided portal pressure gradient(PPG)measurements were performed using an innovative standard *** study involved 15 patients,with 14 having liver cirrhosis and 1 diagnosed with Budd–Chiari *** them,nine patients experienced bleeding due to gastroesophageal *** and large esophageal varices were identified in four and eight patients,*** varices type 1 were observed in two patients,and type 2 in four *** gastric fundal varices type 1 were present in one *** on EUs-PPG measurements,14 patients exhibited clinically significant portal *** patients underwent endoscopic band ligation and three underwent EUs-guided cyanoacrylate injection during the same session as the EUs-PPG measurement ***,no adverse events,such as abdominal pain,perforation,or bleeding were observed during or after the *** emerges as a promising and accurate tool for both diagnosis and management.

关键词： cyanoacrylate injection endoscopic ultrasound liver cirrhosis portal hypertension portal pressure gradient

Nonlinear wave dispersion in monoatomic chains with lumped and distributed masses:discrete and continuum models

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Applied Mathematics and Mechanics(English Edition) 2024年第4期45卷 633-648页

作者： E.GhAVANLOO s.EL-BORGI school of Mechanical Engineering Shiraz UniversityShiraz 71963-16548Iran Mechanical Engineering Program Texas A&M University at QatarDoha 23874Qatar

The main objective of this paper is to investigate the influence of inertia of nonlinear springs on the dispersion behavior of discrete monoatomic chains with lumped and distributed *** developed model can represent the wave propagation problem in a non-homogeneous material consisting of heavy inclusions embedded in a *** inclusions are idealized by lumped masses,and the matrix between adjacent inclusions is modeled by a nonlinear spring with distributed ***,the model is capable of depicting the wave propagation in bi-material bars,wherein the first material is represented by a rigid particle and the second one is represented by a nonlinear spring with distributed *** discrete model of the nonlinear monoatomic chain with lumped and distributed masses is first considered,and a closed-form expression of the dispersion relation is obtained by the second-order Lindstedt-Poincare method(LPM).Next,a continuum model for the nonlinear monoatomic chain is derived directly from its discrete lattice model by a suitable continualization *** subsequent use of the second-order method of multiple scales(MMs)facilitates the derivation of the corresponding nonlinear dispersion relation in a closed *** novelties of the present study consist of(i)considering the inertia of nonlinear springs on the dispersion behavior of the discrete mass-spring chains;(ii)developing the second-order LPM for the wave propagation in the discrete chains;and(iii)deriving a continuum model for the nonlinear monoatomic chains with lumped and distributed ***,a parametric study is conducted to examine the effects of the design parameters and the distributed spring mass on the nonlinear dispersion relations and phase velocities obtained from both the discrete and continuum *** parameters include the ratio of the spring mass to the lumped mass,the nonlinear stiffness coefficient of the spring,and the wave amplitude.

关键词： nonlinear mass-spring chain discrete model continuum model LindstedtPoincare method(LPM) method of multiple scales(MMs) dispersion phase velocity

Enhanced entropy generation and heat transfer characteristics of magnetic nano-encapsulated phase change materials in latent heat thermal energy storage systems

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Applied Mathematics and Mechanics(English Edition) 2024年第6期45卷 1051-1070页

作者： P.s.REDDY P.sREEDEVI Department of Mathematics Rajeev Gandhi Memorial College of Engineering and TechnologyNandyal 518501India

The objective of the current study is to investigate the importance of entropy generation and thermal radiation on the patterns of velocity,isentropic lines,and temperature contours within a thermal energy storage device filled with magnetic nanoencapsulated phase change materials(NEPCMs).The versatile finite element method(FEM)is implemented to numerically solve the governing *** effects of various parameters,including the viscosity parameter,ranging from 1 to 3,the thermal conductivity parameter,ranging from 1 to 3,the Rayleigh parameter,ranging from 102 to 3×10^(2),the radiation number,ranging from 0.1 to 0.5,the fusion temperature,ranging from 1.0 to 1.2,the volume fraction of NEPCMs,ranging from 2%to 6%,the stefan number,ranging from 1 to 5,the magnetic number,ranging from 0.1 to 0.5,and the irreversibility parameter,ranging from 0.1 to 0.5,are examined in detail on the temperature contours,isentropic lines,heat capacity ratio,and velocity ***,the heat transfer rates at both the cold and hot walls are analyzed,and the findings are presented *** results indicate that the time taken by the NEPCMs to transition from solid to liquid is prolonged inside the chamber region as the fusion temperatureθf ***,the contours of the heat capacity ratio Cr decrease with the increase in the stefan number ste.

关键词： volume fraction of nano-encapsulated phase change material(NEPCM) radiation stefan number heat capacity ratio entropy generation

On some new fuzzy entropy measure of Pythagorean fuzzy sets for decision-making based on an extended TOPsIs approach

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Journal of Management Analytics 2024年第1期11卷 87-109页

作者： h.D.Arora Anjali Naithani Department of Mathematics Amity Institute of Applied SciencesAmity University Uttar PradeshNoidaIndia

Fuzzy entropy measures are valuable tools in decision-making when dealing with uncertain or imprecise *** exist many entropy measures for Pythagorean Fuzzy sets(PFs)in the literature that fail to deal with the problem of providing reasonable or consistent results to the *** deal with the shortcomings of the existing measures,this paper proposes a robust fuzzy entropy measure for PFs to facilitate decision-making under *** usefulness of the measure is illustrated through an illustration of decision-making in a supplier selection problem and compared with existing fuzzy entropy *** Technique for Order Performance by similarity to Ideal solution(TOPsIs)approach is also explored to solve the decision-making *** results demonstrate that the proposed measure can effectively capture the degree of uncertainty in the decision-making process,leading to more accurate decision outcomes by providing a reliable and robust ranking of alternatives.

关键词： Pythagorean fuzzy sets entropy measures multi criteria decision analysis TOPsIs method supplier selection

Engineering of efficient visible light photocatalysts:Ti_(1-x+y)Cu_(x)La_(y)O_(2)(x=0.03;y=0,0.005,0.01) compositions

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Journal of Rare Earths 2024年第3期42卷 497-505,I0003页

作者： s.M.Yakout A.M.Youssef Inorganic Chemistry Department National Research Centre(NRC)El Buhouth StDokkiCairo12622Egypt

In dye-photocatalysis, widening the wavelengths absorption range of catalysts as well as aborting the recombination of the photoexcited charge carriers(electrons-holes pairs) are of paramount *** the current study, we report the photocatalytic characteristics of four compositions composed of TiO_(2),Ti_(0.97)Cu_(0.03)O_(2), Ti_(0.965)Cu_(0.03)La_(0.005)O_(2)and Ti_(0.96)Cu_(0.03)La_(0.01)O_(2)powders for two harmful dyes(Congo red and methylene blue). The X-ray diffraction technique verified the configuration of mixed anatase and rutile phases in pure TiO_(2)and Ti_(0.97)Cu_(0.03)O_(2)powders while Ti_(0.965)Cu_(0.03)La_(0.005)O_(2)and Ti_(0.96)Cu_(0.03)La_(0.01)O_(2)powders possess anatase phase only. The changes of the band gap structure and dimensions of the unit cell volume of TiO_(2)confirm the substitution of Ti^(4+)sites by Cu^(2+)and La^(3+)ions. Remarkable widening of wavelengths absorption with formation of long absorption tails were found in TiO_(2)(3.13 e V) through insertion of La^(3+)plus Cu^(2+)ions. Ti_(0.965)Cu_(0.03)La_(0.005)O_(2)and Ti_(0.96)Cu_(0.03)La_(0.01)O_(2)samples exhibit a visible light band gap of 2.3 and 2.7 e V, respectively. Based on sEM images, incorporation of Cu^(2+)and La^(3+)ions influences the surface morphology of TiO_(2). The resulting Ti_(0.97)Cu_(0.03)O_(2), Ti_(0.965)Cu_(0.03)La_(0.005)O_(2)and Ti_(0.96)Cu_(0.03)La_(0.01)O_(2)powders present enhanced photocatalytic activity towards Congo red dye degradation compared to pure one under natural solar spectrum. The best Ti_(0.96)Cu_(0.03)La_(0.01)O_(2)catalyst exhibits superior photocatalytic activity of 96% for 10 ppm CR dye in 20 min as well as above average photocatalytic efficiency of 63% for 30 ppm CR dye in 120 min. As well, it showed acceptable photodegradation activity of 52% for 30 ppm MB solution in 140 min of sunlight irradiation. The heightened photodegradation efficiency of Ti_(0.96)Cu_(0.03)La_(0.01)O_(2)catalyst can be clarified in terms of higher ch

关键词： semiconductor TiO_(2) Rare earths Congo red Methylene blue solar spectrum Photodegradation

Mapping global research trends: Nutrition associations with nonalcoholic fatty liver disease - a scopus bibliometric analysis

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World Journal of Gastroenterology 2024年第24期30卷 3106-3119页

作者： Muna shakhshir sa'ed h Zyoud Department of Nutrition An-Najah National University HospitalNablus 44839Palestine Department of Public health College of Medicine and Health SciencesAn-Najah National UniversityNablus 44839Palestine Department of Clinical and Community Pharmacy College of Medicine and Health SciencesAn-Najah National UniversityNablus 44839Palestine Poison Control and Drug Information Center College of Medicine and Health SciencesAn-Najah National UniversityNablus 44839Palestine Clinical Research Center An-Najah National University HospitalNablus 44839Palestine

BACKGROUND several bibliometric analyses have been carried out to identify research hotspots and trends in nonalcoholic fatty liver disease(NAFLD)***,there are still significant knowledge gaps that must be filled to advance our understanding of and ability to treat *** To evaluate,through bibliometric and visual analysis,the current status of related research,related research frontiers,and the developmental trends in the field of diet and *** We retrieved publications about diet and NAFLD published between 1987 and 2022 from ***,we used VOsviewer 1.6.20 to perform bibliometric analysis and *** We found a total of 1905 studies,including 1637(85.93%)original articles and 195(10.24%)reviews,focused on the examination of NAFLD and its correlation with diet that were published between 1987 and *** the remaining five types of documents,38 were letters,notes,editorials,meeting minutes,or brief surveys,representing 1.99%of the total *** countries with the most publications on this topic were China(n=539;28.29%),followed by the United states(n=379;19.90%),Japan(n=133;6.98%),and south Korea(n=127;6.6%).According to the citation analysis,the retrieved papers were cited an average of 32.3 times and had an h-index of 106,with 61014 total *** two main clusters on the map included those related to:(1)Inflammation and oxidative stress;and(2)Dietary interventions for *** This was the first study to use data taken from scopus to visualize network mapping in a novel bibliometric analysis of studies focused on diet and *** 2017,the two domains that received the most attention were“dietary interventions for NAFL”’and“‘inflammation and oxidative stress implicated in NAFLD and its correlation with diet.”We believe that this study provides important information for academics,dietitians,and doctors,and that additional research on dietary interventions and NAFLD is warranted.

关键词： Dietary Nutrition Bibliometric Nonalcoholic fatty liver scopus VOsviewer