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How reliable is the ReaxFF potential for describing the structure of alkanethiols on gold?A molecular dynamics study

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International Journal of Modeling, Simulation, and Scientific Computing 2014年第S1期5卷 137-145页

作者： Velachi Vasumathi José Luis Cagide Fajin maria Natália Dias Soeiro cordeiro REQUIMTE Department of Chemistry and Biochemistry University of PortoRua do Campo Alegre 6874168-007PortoPortugal

The structures of self-assembled monolayers(SAMs)of short(methyl)and long(hexyl)chain alkyl thiols on the clean gold(111)surface were modeled using for the Au–S interactions either the reactive ReaxFF potential or the well-known nonreactive Morse potential,while for the Au–Au interactions either the ReaxFF potential or an embeddedatom method(EAM).Analysis of the molecular dynamics(MD)trajectories of possible SAM structures suggests that disordering of interfacial Au atoms is definitely driven by the gold–sulphur *** MD results reveal a novel structure where two methanethiol molecules are bound to a gold adatom that has been lifted from the surface at 300 K,and the same kind of RS–Au–SR motif was also observed for hexanethiol at 600 K but not at 300 *** is more,the above motif is only observed for the reactive ReaxFF ***,these results are in clear agreement with recent experiments and more costly first principles-based MD *** findings strongly support the use of reactive potentials such as ReaxFF for gathering an accurate description of Au–S interactions in inexpensive classical MD simulations.

关键词： Reactive potential alkanethiols self-assembled monolayers gold surface MD simulations

Helicobacter pylori infection: Beyond gastric manifestations

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World Journal of Gastroenterology 2020年第28期26卷 4076-4093页

作者： maria Luisa cordeiro Santos Breno Bittencourt de Brito Filipe Antonio França da Silva mariana Miranda Sampaio Hanna Santos Marques Natalia oliveira e Silva Dulciene maria de Magalhaes Queiroz Fabricio Freire de Melo Instituto Multidisciplinar em Saude Universidade Federal da BahiaVitória da Conquista 45029-094BahiaBrazil Universidade Estadual da Bahia Vitória da Conquista 45083-900BahiaBrazil Laboratory of Research in Bacteriology Faculdade de MedicinaUniversidade Federal de Minas GeraisBelo Horizonte 30130-100Minas GeraisBrazil

Helicobacter pylori(***)is a bacterium that infects more than a half of world’s *** it is mainly related to the development of gastroduodenal diseases,several studies have shown that such infection may also influence the development and severity of various extragastric *** to the current evidence,whereas this bacterium is a risk factor for some of these manifestations,it might play a protective role in other pathological *** that context,when considered the gastrointestinal tract,*** positivity have been related to Inflammatory Bowel Disease,Gastroesophageal Reflux Disease,Non-Alcoholic Fatty Liver Disease,Hepatic Carcinoma,Cholelithiasis,and ***,lower serum levels of iron and vitamin B12 have been found in patients with *** infection,leading to the emergence of anemias in a portion of *** regards to neurological manifestations,a growing number of studies have associated that bacterium with multiple sclerosis,Alzheimer’s disease,Parkinson’s disease,and Guillain-Barré***,the risk of developing cardiovascular disorders,such as atherosclerosis,is also influenced by the *** that,the ***-associated inflammation may also lead to increased insulin resistance,leading to a higher risk of diabetes mellitus among infected ***,the occurrence of dermatological and ophthalmic disorders have also been related to that *** this sense,this minireview aims to gather the main studies associating *** infection with extragastric conditions,and also to explore the main mechanisms that may explain the role of *** in those diseases.

关键词： Helicobacter pylori Extragastric Neurological Cardiovascular Autoimmune Ophthalmic Diabetes Timeline Treatment

Estimating Risk-aware Flexibility Areas for Electric Vehicle Charging Pools via AC Stochastic Optimal Power Flow

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Journal of Modern Power Systems and Clean Energy 2023年第4期11卷 1247-1256页

作者： Juan S.Giraldo Nataly Bañol Arias Pedro P.Vergara maria Vlasiou Gerwin Hoogsteen Johann L.Hurink Energy Transition Studies Group Netherlands Organisation for Applied Scientific Research(TNO)Amsterdam1043 NTThe Netherlands Department of Electrical Engineering Mathematics and Computer ScienceUniversity of TwenteEnschede7522 NBThe Netherlands Intelligent Electrical Power Grids Group Electrical EngineeringMathematics and Computer ScienceDelft University of TechnologyDelft2628 CDThe Netherlands

This paper introduces an AC stochastic optimal power flow(SOPF)for the flexibility management of electric vehicle(EV)charging pools in distribution networks under *** AC SOPF considers discrete utility functions from charging pools as a compensation mechanism for eventual energy not served to their charging *** application of the AC SOPF is described where a distribution system operator(DSO)requires flexibility to each charging pool in a day-ahead time frame,minimizing the cost for flexibility while guaranteeing technical *** areas are defined for each charging pool and calculated as a function of a risk parameter involving the uncertainty of the *** show that all players can benefit from this approach,i.e.,the DSO obtains a riskaware solution,while charging pools/tasks perceive a reduction in the total energy payment due to flexibility services.

关键词： Electric vehicle flexibility management stochastic optimal power flow(SOPF) risk awareness compensation mechanism

Colon stricture after hemolytic uremic syndrome

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World Journal of Pediatric Surgery 2021年第2期4卷 33-35页

作者： maria Luis Sacras Catarina Ladeira Sara cordeiro Pereira Rui Alves Pediatric Surgery Department Hospital Dona EstefaniaLisboaPortugal

Colonic stricture is a rare complication of hemolytic uremic syndrome(HUS).Risk factors include severe colitis,female gender and younger age.A clinical presentation of bowel obstruction in children,with previous known HUS,should prompt a contrast enema to rule out areas of *** treatments consist of laparotomy,resection of the affected bowel and primary anastomosis.

关键词： stricture hemolytic clinical

Controls of fracturing on porosity in pre-salt carbonate reservoirs

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Energy Geoscience 2023年第2期4卷 49-61页

作者： Wagner Moreira Lupinacci Tuany Younis Abdul Fatah maria cordeiro do Carmo Antonio Fernando Menezes Freire Luiz Antonio Pierantoni Gamboa Exploratory Interpretation and Reservoir Characterization Group(GIECAR) Department of Geology and GeophysicsUniversidade Federal FluminenseNiteróiRio de Janeiro24210346Brazil National Institute of Science and Technology of Petroleum Geophysics(INCT-GP/CNPQ) NiteróiRio de Janeiro24210346Brazil

This work aims to improve the understanding of how fracture zones affect carbonate reservoir properties based on observations of a pre-salt well located in the Santos Basin,*** identification of fracture zones allowed for the observation of a relationship between the occurrence of rock fractures and the silicification,as the latter plays an important role in determining porosity(higher silica content may increase brittleness of the rocks therefore increasing the likelihood of creating fractures zones and fractures may be filled up reducing the total porosity).To support the proposed observation,an integrated study was conducted using borehole imaging,spectroscopy logs,and sidewall core *** porosities were defined using nuclear magnetic resonance log analysis,alongside sidewall core samples,and thin *** integration of rock samples and well data with seismic analysis was performed to analyze the presence of a regional fault system that could explain high fracture densities as well as observed silica content *** results show how different types of cement filling up the formation pores affect fracture densities and total ***,it was possible to infer that the amount of silica content observed in well logs and thin sections relates to hydrothermal fluids reaching out the reservoir through regional fault systems detected in the seismic ***,this paper supports the comprehension of how diagenetic processes can significantly affect the properties of presalt reservoirs.

关键词： Fracture Porosity Pre-salt carbonatereservoir Santos Basin

Distribution and Prevalence of Serotypes of Group B Streptococcus Isolated from Pregnant Women in 30 Countries:A Systematic Review

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Maternal-Fetal Medicine 2023年第2期5卷 97-103页

作者： Marta maria Silva Érica Alcântara Silva Caline Novais Teixeira oliveira maria Luísa cordeiro Santos Cláudio Lima Souza Fabrício Freire de Melo Márcio Vasconcelos oliveira Instituto Multidisciplinar em Saúde Universidade Federal da BahiaBahia 45.029-094Brazil

Objective:This review aimed to compile scientific data on the distribution and prevalence of group BStreptococcus (GBS) serotypes isolated from pregnant women across 30 countries from 2010 to ***:This was a systematic review that addresses the distribution and prevalence of GBS in pregnant *** search included studies published between January 2010 and December 2019 in PubMed,Virtual Health Library (BVS),ScienceDirect,Scientific Electronic Library Online (SciELO),and LILACS *** also surveyed relevant articles published in English,Spanish,and Portuguese between February and April *** articles,communication,short report,theses,and dissertations were *** prevalence of GBS colonization,method for capsular serotyping,antimicrobial resistance,distribution and prevalence of serotypes were extracted from each ***:In all,795 publications were *** applying the eligibility criteria,48 articles were included for the final systematic analysis;most articles were from Asia and were published during the years 2014 to *** the identification of serotypes,most studies used the polymerase chain reaction *** were records of all 10 GBS serotypes,namely,Ia,Ib,and II–IX,among the countries *** susceptibility and resistance to antibiotics were addressed in 37.5% of the publications ***:This review showed that GBS serotypes are distributed differently in the 30 analyzed countries,with serotypes Ia,Ib,and II to V being the most ***,our results highlighted the relationship of GBS with maternal colonization,implications for neonates,and antibiotic resistance.

关键词： Streptococcus agalactiae Serotype Pregnant women

The Impact of Binge Drinking among Brazilian University Students on Mental Health and Quality of Life: A Post-COVID-19 Pandemic Study

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Health 2024年第11期16卷 1130-1146页

作者： Mayara Arina Bertolo Carlos Renato Tirapelli Adriana Inocenti Miasso Natália Priolli Jora Pegoraro maria olívia Barboza Zanetti Christopher Wagstaff Sandra Cristina Pillon Department of Psychiatric Nursing Faculty of Nursing at Ribeiro Preto University of So Paulo Ribeiro Preto Brazil School of Nursing Institute of Clinical Sciences College of Medical and Dental Sciences University of Birmingham Birmingham UK

Background: The restrictive lockdown measures that were introduced as a response to the COVID-19 pandemic imposed constraints that affected university students’ drinking habits and mental health. Methods: The current study evaluated the rate of binge drinking among university students as they returned to normal life post-lockdown and whether binge drinking affected their mental health and quality of life. A cross-sectional study included 1382 university students (18 - 24 years) of one private Southwestern university in Brazil. Alcohol Use Disorders Identification, the Beck Depression Inventory-II, and the World Health Organization Quality of Life Brief were used. Data were collected after the COVID-19 pandemic lockdown period (from October 2021 to May 2022). Results: 52.6% of the students reported binge drinking, and 35.6% reported symptoms of depression. Binge drinkers were 1.41 times more likely to experience depressive symptoms when compared with non-binge drinkers, and binge drinking was a risk factor for lower quality of life in all three domains (physical, psychological and environmental). Conclusion: Our study highlights an increased prevalence of binge drinking in university students after the pandemic lockdown. The rise in binge drinking rates was linked to depressive symptoms and worsening of quality of life.

关键词： Binge Drinking COVID-19 Quality of Life Depression Prevalence University Students

Relationship between Mollicutes and spontaneous abortion:An epidemiological analysis

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World Journal of Obstetrics and Gynecology 2021年第1期10卷 1-15页

作者： maria Tânia Silva oliveira Caline Novais Teixeira oliveira Lucas Santana Coelho da Silva Hellen Braga Martins oliveira Raquel Sousa Freire Lucas Miranda Marques maria Luísa cordeiro Santos Fabrício Freirede Melo Cláudio Lima Souza Márcio Vasconcelos oliveira Instituto Multidisciplinar em Saúde Universidade Federal da BahiaVitória da Conquista 45029094BahiaBrazil Universidade Estadual Santa Cruz Universidade Estadual Santa CruzIlhéus 45662900BahiaBrazil

BACKGROUND Abortion is of great importance in public health,as it is among the main causes of maternal morbidity and *** addition to sociodemographic-and lifestylerelated factors,studies have associated infections of the genital tract with higher rates of ***,the exacerbated presence and rise of Mollicutes in the genitourinary tract may be related to higher rates of *** To perform an epidemiological analysis of women who had spontaneous abortions and placental colonization by Mollicutes in a maternity *** This cross-sectional study involved the collection of data and biological material from women hospitalized due to spontaneous abortion or term *** sample consisted of 89 women who miscarried and 20 women who had full term *** collection was carried out in three stages:(1)Conducting research on the information and clinical data in medical records of patients hospitalized due to abortion;(2)Application of a semi-structured questionnaire to identify the patient's epidemiological profile and(3)Collection of placental *** samples were collected after the curettage procedure(abortion)and after placental expulsion(delivery),both performed by an *** identification in the fragments was performed by real-time polymerase chain *** this study,the following explanatory variables were considered:(1)Sociodemographic variables;(2)Variables related to access to health services;(3)Variables related to lifestyle;and(4)Variables related to sexual and reproductive health,all of which were used to perform descriptive,univariate and multivariate *** In the final model,placental colonization by Mollicutes was independently associated with the variables age[odds ratio(OR)=7.55;CI:2.37-24.03]and menarche(OR=3.43;CI:1.03-11.44).In this investigation,the prevalence of Mollicutes colonization by at least one of the following three species:Mycoplasma hominis,Ureaplasma urealyti

关键词： Miscarriage Epidemiology Mollicutes Primary prevention

Sediment transport under the presence and absence of emergent vegetation in a natural alluvial channel from Brazil

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International Journal of Sediment Research 2016年第4期31卷 360-367页

作者： Yuri Jacques Agra Bezerra da Silva José Ramon Barros Cantalice Vijay P.Singh Cinthia maria cordeiro Atanázio Cruz Wagner Luís da Silva Souza Soil Conservation Engineering Laboratory Rural Federal University of Pernambuco(UFRPE) Brazil Department of Biological and Agricultural Engineering Texas A & M University College Station

Studies regarding the influence of emergent vegetation on sediment transport are scarce and have mainly focused on flume *** fill this gap and also meet the international need,we aimed to evaluate the influence of emergent vegetation(Echinodorus macrophyllus) on sediment transport of Capibaribe River,*** and suspended sediment measurements were carried out using the US BLH 84 and US DH 48 samplers,*** of stem diameter,stem spacing and plant density were performed in conjunction with flow and sediment field *** on our results,0.45 m swas the threshold of mean flow velocity supported by *** under field *** value can be helpful for other rivers with gravel-bed river to armoured layer ratio(AR=D)/D=12.50)-natural conditions observed in Capibaribe River-or where the vegetation can provide positive effects,such as increase the bed stability,assist water restoration/rehabilitation and decrease water *** results can hopefully be used in engineering practice and ecosystem *** general,both the drag coefficient and drag force varied inversely and directly with the mean flow velocity and vegetation density,*** vegetation resistance force was inversely proportional to the bedload transport owing to the resistance caused by emergent *** finding was supported by the clear decoupling between nonvegetated and emergent vegetated conditions indicated by cluster *** study results provided a reasonable understanding of the interaction between emergent vegetation,water flow and sediment transport in the Capibaribe River.

关键词： Vegetation drag force Vegetation drag coefficient Plant Reynolds number Hierarchical cluster analysis and principal component analysis