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Understanding chemical Reactivity in Extended Systems：Exploring Models of chemical Softness in carbon Nanotubes

物理化学学报 2018年第6期34卷 631-638页

作者： cáRDENAS carlos MUNoZ Macarena coNTRERAS julia AYERS Paul W. GóMEZ Tatiana FUENTEAlBA Patricio Departamento de Flsica Facultad de Ciencias Universidad de Chile Casilla 653 Santiago Chile centro para el Desarrollo de la Nanociencias y Nanotecnologia CEDENNA Avenida Ecuador 3493 Santiago Chile Nucleo de Matematicas Fisica y Estad

chemical reactivity towards electron transfer is captured by the Fukui ***,this is not well defined when the system or its ions have degenerate or pseudo-degenerate ground *** such a case,the first-order chemical response is not independent of the perturbation and the correct response has to be computed using the mathematical formalism of perturbation theory for degenerate ***-degeneracy is ubiquitous in nanostructures with high symmetry and totally extended *** the size of these systems,using degenerate-state perturbation theory is impractical because it requires the calculation of many excited *** we present an alternative to compute the chemical response of extended systems using models of local softness in terms of the local density of *** local softness is approximately equal to the density of states at the Fermi ***,such approximation leaves out the contribution of inner *** order to include and weight the contribution of the states around the Fermi level,a model inspired by the long-range behavior of the local softness is *** wall capped carbon nanotubes(SWccNT) illustrate the limitation of the frontier orbital theory in extended ***,we have used a c360 SWccNT to test the proposed model and how it compares with available models based on the local density of ***,a simple Hü ckel approximation captures the main features of chemical response of these *** results suggest that density-of-states models of the softness along simple tight binding Hamiltonians could be used to explore the chemical reactivity of more complex system,such a surfaces and nanoparticles.

关键词： local softness Fukui function Reactivity carbon nanotubes Density of states

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Moth Flame optimization Based FcNN for Prediction of Bugs in Software

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Intelligent Automation & Soft computing 2023年第5期36卷 1241-1256页

作者： c.Anjali julia Punitha Malar Dhas J.Amar Pratap Singh Department of cSE Noorul Islam Center for Higher Studies629180Tamil NaduIndia

The software engineering technique makes it possible to create high-quality *** of the most signiﬁcant qualities of good software is that it is devoid of *** of the most time-consuming and costly software proce-dures isﬁnding andﬁxing *** it is impossible to eradicate all bugs,it is feasible to reduce the number of bugs and their negative *** broaden the scope of bug prediction techniques and increase software quality,numerous causes of software problems must be identiﬁed,and successful bug prediction models must be *** study employs a hybrid of Faster convolution Neural Network and the Moth Flame optimization(MFo)algorithm to forecast the number of bugs in software based on the program data itself,such as the line quantity in codes,methods characteristics,and other essential software ***,the MFo method is used to train the neural network to identify optimal *** proposed MFo-FcNN technique is compared with existing methods such as AdaBoost(AB),Random Forest(RF),K-Nearest Neighbour(KNN),K-Means clustering(KMc),Support vector Machine(SvM)and Bagging clas-siﬁer(Bc)are examples of machine learning(Ml)*** assessment method revealed that machine learning techniques may be employed successfully and through a high level of *** obtained data revealed that the proposed strategy outperforms the traditional approach.

关键词： Faster convolution neural network Moth Flame optimization(MFo) Support vector Machine(SvM) AdaBoost(AB) software bug prediction

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The calm Amid chaos

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Beijing Review 2024年第22期67卷 26-26页

作者： julia Roknifard the University of Nottingham Malaysia

Amid the ongoing tensions and the threat of further escalation in the Middle East,a distinct player has emerged:china,bringing its unique and stabilizing approach to the *** the ongoing Palestinian-Israeli conflict in... 详细信息

关键词： bringing chaos assume

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open label trial of granulocyte apheresis suggests therapeutic efficacy in chronically active steroid refractory ulcerative colitis

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World Journal of Gastroenterology 2005年第44期11卷 7001-7006页

作者： Wolfgang Kruis Axel Dignass Elisabeth Steinhagen-Thiessen julia Morgenstern Joachim M(o|¨)ssner Stephan Schreiber Maurizio vecchi Alberto Malesci Max Reinshagen Robert l(o|¨)fberg Evangelisches Krankenhaus Kalk Medizinische Klinik für Hepatologie und Gastroenterologie Medizinische Klinik und Poliklinik Ⅱ Medizinische Klinik Dep of Int Medicine IRccS ospedale Policlinico Istituto clinico Humanitas Innere Medizin Karolinska Institute at the IBD unit

AIM： To study the efficacy, safety, and feasibility of a granulocyte adsorptive type apheresis system for the treatment of patients with chronically active ulcerative colitis despite standard therapy. METHoDS： An open label multicenter study was carried out in 39 patients with active ulcerative colitis （cAI 6-8） despite continuous use of steroids （a minimum total dose of 400 mg prednisone within the last 4 wk）. Patients received a total of five aphereses using a granulocyte adsorptive technique （Adacolumn, otsuka Pharmaceutical Europe, UK）. Assessments at wk 6 and during follow-up until 4 mo comprised clinical （cAI） and endoscopic （EI） activity index, histology, quality of life （IBDQ）, and laboratory tests. RESUlTS： Thirty-five out of thirty-nine patients were qualified for intent-to-treat analysis. After the apheresis treatment at wk 6, 13/35 （37.1%） patients achieved clinical remission and 10/35 （28.6%） patients had endoscopic remission （cAI〈4, EI〈4）. Quality of life （IBDQ） increased significantly （24 points, P〈0.01） at wk 6. Apheresis could be performed in all but one patient. Aphereses were well tolerated, only one patient experienced anemia. coNclUSIoN： In patients with steroid refractory ulcerative colitis, five aphereses with a granulocyte/ monocyte depleting filter show potential short-term efficacy. Tolerability and technical feasibility of the procedure are excellent.

关键词： Steroid Refractory colitis Ulcerative colitis Granulocyte Apheresis

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Test-retest reliability of the Mini Nutritional Assessment–Short Form(MNA-SF)in older patients undergoing cardiac rehabilitation

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Journal of Geriatric cardiology 2020年第9期17卷 574-579页

作者： Fritz Kather Miralem Hadzic Teresa Hehle Sarah Eichler julia Klein Heinz völler Annett Salzwedel Department of Rehabilitation Medicine University of PotsdamFaculty of Health Sciences BrandenburgGermany Klinik am See Rehabilitation Center for Internal MedicineRüdersdorfGermany

Malnutrition is described as a state of insufficient intake of energy,protein and other nutrients leading to changes in body composition(weight loss,reduced fat-free mass)as well as adverse functional and clinical outcomes.[1]Depending on the assessments and definition used,the prevalence in older patients ranges between 12%in communitydwelling adults to 60%of patients in geriatric care facilities.[2–5]older populations are at high risk of nutritional deficiencies because of risk factors such as multimorbidity,polypharmacy,cognitive and physical decline,poor appetite,depressive syndromes and socioeconomic changes.[4,6].

关键词： cardiac rehabilitation Malnutrition octogenarians Test-retest reliability

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Social vulnerability Factors and Reported Post-Disaster Needs in the Aftermath of Hurricane Florence

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International Journal of Disaster Risk Science 2021年第1期12卷 13-23页

作者： julia crowley Department of criminology and criminal Justice Western Carolina UniversityCullowheeNC 28723USA

This research examines the relationship between social vulnerability factors and reported needs following Hurricane *** least squares regression models were used to identify predictor variables for valid registrations that reported needs pertaining to emergencies,food,and *** consisted of zip codes in North carolina and South carolina that received individual assistance for Hurricane Florence(N=406).The results suggest that when controlling for event-specific factors and flood mitigation factors,the proportions of the population that is female,the population over 65,the population aged5 and under,the population older than 5 years not speaking English,and the minority population were all predictors of the per capita reported emergency *** controlling for the same variables,the proportions of the population over the age of 25 with a Bachelor’s degree,the female population,the population aged 5 and under,the population above 5 years old that does not speak English,and the minority population were all predictors of the per capita reported food *** the same variables controlled for,three variables—the proportions of the population over65,the population aged 5 and under,and the non-Englishspeaking population above 5 years of age—were all predictors of the per capita reported shelter *** results suggest that more attention should be given to these vulnerable populations in the pre-disaster planning process.

关键词： FEMA Hurricane Florence Social vulnerability Post-disaster needs

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celiac disease:Management of persistent symptoms in patients on a gluten-free diet

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World Journal of Gastroenterology 2012年第12期18卷 1348-1356页

作者： david H Dewar Suzanne c Donnelly Simon D Mclaughlin Matthew W Johnson H julia Ellis Paul J ciclitira King's college london Division of Diabetes and Nutritional SciencesDepartment of GastroenterologyThe Rayne InstituteSt Thomas' HospitalLondon SE1 7EHUnited Kingdom

AIM:To investigate all patients referred to our center with non-responsive celiac disease (NRcD),to establish a cause for their continued ***:We assessed all patients referred to our center with non-responsive celiac disease over an 18-mo *** individuals were investigated to establish the eitiology of their continued *** patients were first seen in clinic where a thorough history and examination were performed with routine blood work including tissue transglutaminase antibody *** were also referred to a specialist gastroenterology dietician to try to identift any lapses in the diet and sources of hidden gluten ingestion.A repeat small intestinal biopsy was also performed and compared to biopsies from the referring hospital where ***,lactulose hydrogen breath testing,pancreolauryl testing and computed tomography scan of the abdomen were undertaken if the symptoms *** clinical progress was followed over a minimum of 2 ***:one hundred and twelve consecutive patients were referred with *** were found not to have celiac disease (cD).of the remaining 100 patients,45% were not adequately adhering to a strict gluten-free diet,with 24 (53%) found to be inadvertently ingesting gluten,and 21 (47%) admitting *** colitis was diagnosed in 12% and small bowel bacterial overgrowth in 9%.Refractory cD was diagnosed in 9%.Three of these were diagnosed with intestinal *** 2 years,78 patients remained well,eight had continuing symptoms,and four had ***:In individuals with NRcD,a remediable cause can be found in 90%:with continued gluten ingestion as the leading *** propose an algorithm for investigation.

关键词： celiac disease Non-responsive celiac disea-se Refractory celiac disease Gluten Gluten-free diet

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A micromechanical model for efective conductivity in granular electrode structures

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Acta Mechanica Sinica 2013年第5期29卷 682-698页

作者： julia.ott Benjamin vlker Yixiang Gan Robert M.Mc Meeking Marc Kamlah Institute of Applied Materials Karlsruhe Institute of Technology76131 Karlsruhe Germany Department of Mechanical Engineering University of CaliforniaSanta BarbaraCA 93106 USA School of civil Engineering The University of SydneyNSW 2006 Australia Materials Department University of CaliforniaSanta BarbaraCA 93106 USA School of Engineering University of AberdeenKing’s CollegeAberdeenAB24 3UE Scotland UK INM-leibniz Institute for New Materials Campus D22 66123 Saarbrücken Germany

optimization of composition and microstructure is important to enhance performance of solid oxide fuel cells （SoFc） and lithium-ion batteries （lIB）. For this, the porous electrode structures of both SoFc and lIB are modeled as a binary mixture of electronic and ionic conducting particles to estimate effective transport properties. Particle packings of 10000 spherical, binary sized and randomly positioned particles are created numerically and densified considering the different manufacturing processes in SoFc and lIB： the sintering of SoFc electrodes is approximated geometrically, whereas the calendering process and volume change due to intercalation in lIB are modeled physically by a discrete el- ement approach. A combination of a tracking algorithm and a resistor network approach is developed to predict the con- nectivity and effective conductivity for the various densified structures. For SoFc, a systematic study of the influence of morphology on connectivity and conductivity is performed on a large number of assemblies with different compositions and particle size ratios between 1 and 10. In comparison to percolation theory, an enlarged percolation area is found, es- pecially for large size ratios. It is shown that in contrast to former studies the percolation threshold correlates to varying coordination numbers. The effective conductivity shows not only an increase with volume fraction as expected but also with size ratio. For lIB, a general increase of conductivity during the intercalation process was observed in correlation with increasing contact forces. The positive influence of cal- endering on the percolation threshold and the effective conductivity of carbon black is shown. The anisotropy caused by the calendering process does not influence the carbon black phase.

关键词： Granular electrode structures Effective conductivity - Percolation

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Zinc-assisted synthesis of imidazolium-tetrazolate bi-heterocyclic zwitterions with variable alkyl bridge length

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Science china chemistry 2012年第8期55卷 1620-1626页

作者： DRAB david M. SHAMSHINA julia l. SMIGlAK Marcin coJocARU o. Andreea KEllEY Steven P. RoGERS Robin D. center for Green Manufacturing and Department of chemistry The University of Alabama Tuscaloosa AL 35487 USA

Zinc halide-complexed alkyl-bridged bi-heterocycles were obtained as zwitterions from the click reaction of a series of N-cyanoalkyl-N-alkylimidazolium halide ionic liquids with sodium azide. Reaction optimization sho... 详细信息

关键词： click chemistry ionic liquids heterocycle coordination chemistry

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In vitro Antibacterial Activity of Moringa oleifera Ethanolic Extract against Tomato Phytopathogenic Bacteria

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Phyton-International Journal of Experimental Botany 2021年第3期90卷 895-906页

作者： Roberto Arredondo-valdés Francisco D.Hernández-castillo Mario Rocandio-Rodríguez julia c.Anguiano-cabello Madai Rosas-Mejía venancio vanoye-Eligio Salvador ordaz-Silva Imelda v.lópez-Sánchez laura D.carrazco-Peña Julio c.chacón-Hernández Institute of Applied Ecology Universidad Autónoma de TamaulipasCiudad VictoriaTamaulipas87019México Parasitology Department Universidad Autónoma Agraria Antonio NarroSaltillo25315México Health Area Universidad La Salle SaltilloSaltillo25298México Faculty of Engineering and Business San Quintin Universidad Autónoma de Baja CaliforniaSan Quintín22930México

The tomato(Solanum lycopersicum l.)is one of the world’s most important vegetable ***,phytopathogenic bacteria affect the yield and quality of tomato cultivation,like Agrobacterium tumefeciens(At),clavibacter michiganensis ***(cmm),Pseudomonas syringae ***(Pst),Ralstonia solanacearum(Rs),and Xanthomonas axonopodis(Xa).Synthetic chemical products are used mostly on disease plant control,but overuse generates resistance to bacterial *** study aimed to evaluate the in vitro antibacterial activity of the ethanolic extract of Moringa oleifera *** against At,cmm,Pst,Rs,and Xa,as well as information about this plant species’chemical *** activity against pathogens observed by microplate technique,phytochemical screening,and FTIR analysis revealed different bio-active compounds on ethanolic extracts with antibacterial *** growth inhibition rate ranged between 0.08%and 99.94%.The inhibitory concentration,Ic50,required to inhibit 50%of At,cmm,Pst,Rs,and Xa bacterial growth,was 276.67,350.48,277.85,351.49,and 283.22 mg/l,*** of phytopathogen bacteria’s growth increased as the concentrations of the extract also *** oleifera extract can be recommended as a potent bio-bactericide.

关键词： Biological control secondary metabolites tomato crop inhibitory concentration botanical extract

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