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Study of the Relationship Between New Ionic Interaction Parameters and Salt Solubility in Electrolyte Solutions Based on Molecular Dynamics Simulation
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作者 SUN Wenting HU Yangdong +5 位作者 ZHENG Jiahuan SUN Qichao Chen Xia DING Jiakun ZHANG Weitao WU Lianying 《Journal of Ocean University of China》 CAS CSCD 2024年第2期467-476,共10页
Studying the relationship between ionic interactions and salt solubility in seawater has implications for seawater desalination and mineral extraction.In this paper,a new method of expressing ion-to-ion interaction is... Studying the relationship between ionic interactions and salt solubility in seawater has implications for seawater desalination and mineral extraction.In this paper,a new method of expressing ion-to-ion interaction is proposed by using molecular dynamics simulation,and the relationship between ion-to-ion interaction and salt solubility in a simulated seawater water-salt system is investigated.By analyzing the variation of distance and contact time between ions in an electrolyte solution,from both spatial and temporal perspectives,new parameters were proposed to describe the interaction between ions:interaction distance(ID),and interaction time ratio(ITR).The best correlation between characteristic time ratio and solubility was found for a molar ratio of salt-to-water of 10:100 with a correlation coefficient of 0.96.For the same salt,a positive correlation was found between CTR and the molar ratio of salt and water.For type 1-1,type 2-1,type 1-2,and type 2-2 salts,the correlation coefficients between CTR and solubility were 0.93,0.96,0.92,and 0.98 for a salt-to-water molar ratio of 10:100,respectively.The solubility of multiple salts was predicted by simulations and compared with experimental values,yielding an average relative deviation of 12.4%.The new ion-interaction parameters offer significant advantages in describing strongly correlated and strongly hydrated electrolyte solutions. 展开更多
关键词 molecular dynamics simulation interaction distance interaction time rate electrolyte aqueous solutions SOLUBILITY
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Interaction between adolescent sleep rhythms and gender in an obese population
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作者 Nan-Nan Wu Guo-Li Yan +3 位作者 Hong-Yu Zhang Ling Sun Min Hou Guang-Ming Xu 《World Journal of Clinical Cases》 SCIE 2024年第1期86-94,共9页
BACKGROUND The obesity rate of adolescents is gradually increasing,which seriously affects their mental health,and sleep plays an important role in adolescent obesity.AIM To investigate the relationship between sleep ... BACKGROUND The obesity rate of adolescents is gradually increasing,which seriously affects their mental health,and sleep plays an important role in adolescent obesity.AIM To investigate the relationship between sleep rhythm and obesity among adolescents and further explores the interactive effect of sleep rhythm and gender on adolescent obesity,providing a theoretical basis for developing interventions for adolescent obesity.METHODS Research data source Tianjin Mental Health Promotion Program for Students.From April to June 2022,this study selected 14201 students from 13 middle schools in a certain district of Tianjin as the research subject using the convenient cluster sampling method.Among these students,13374 accepted and completed the survey,with an effective rate of 94.2%.The demographic data and basic information of adolescents,such as height and weight,were collected through a general situation questionnaire.The sleep rhythm of adolescents was evaluated using the reduced version of the morningness-eveningness questionnaire.RESULTS A total of 13374 participants(6629 females,accounting for 49.56%;the average age is 15.21±1.433 years)were analyzed.Among them,the survey showed that 2942 adolescent were obesity,accounting for 22%and 2104 adolescent were overweight,accounting for 15.7%.Among them,1692 male adolescents are obese,with an obesity rate of 25.1%,higher than 18.9%of female adolescents.There is a statistically significant difference between the three groups(χ2=231.522,P<0.000).The obesity group has the smallest age(14.94±1.442 years),and there is a statistical difference in age among the three groups(F=69.996,P<0.000).Obesity rates are higher among individuals who are not-only-child,have residential experience within six months,have family economic poverty,and have evening-type sleep(P<0.05).Logistic regression analysis shows a correlation between sleep rhythm and adolescent obesity.Evening-type sleep rhythm can increase the risk of obesity in male adolescents[1.250(1.067-1.468)],but the effect on female obesity is not remarkable.Further logistic regression analysis in the overall population demonstrates that the interaction between evening-type sleep rhythm and the male gender poses a risk of adolescent obesity[1.122(1.043-1.208)].CONCLUSION Among adolescents,the incidence of obesity in males is higher than in females.Evening-type sleep rhythm plays an important role in male obesity but has no significant effect on female obesity.Progressive analysis suggests an interactive effect of sleep rhythm and gender on adolescent obesity,and the combination of evening-type sleep and the male gender promotes the development of adolescent obesity.In formulating precautions against adolescent obesity,obesity in male adolescents with evening-type sleep should be a critical concern. 展开更多
关键词 ADOLESCENT OBESITY Sleep rhythm GENDER interaction
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Epicatechin attenuates lead(Pb)-induced cognitive impairment in mice:regulation on Nrf2 signaling pathway,and interference on the interaction between Pb with albumin
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作者 Dai Cheng Qianqian Yu +2 位作者 Kexin Zhu Dingdong Bu Zijian Wu 《Food Science and Human Wellness》 SCIE CSCD 2024年第2期1065-1078,共14页
Epicatechin(EC)was used in this study to antagonize the cognitive dysfunction caused by lead(Pb)exposure in mice.Eight-week-old male Kunming mice were treated with PbCl_(2)(20 mg/kg)and/or EC(50 mg/kg)by gavage admini... Epicatechin(EC)was used in this study to antagonize the cognitive dysfunction caused by lead(Pb)exposure in mice.Eight-week-old male Kunming mice were treated with PbCl_(2)(20 mg/kg)and/or EC(50 mg/kg)by gavage administration for 4 weeks.Morris water maze test showed that EC could improve memory dysfunction induced by Pb.EC antagonized Ca^(2+)overload,activated Nrf2 signaling pathway and reduced the accumulation of Pb in the brain and serum,which suggested that EC might alter Pb distribution in mice.In vitro,spectroscopic analysis,potentiometric titration and docking studies were applied to inquiry into the interaction between bovine serum albumin(BSA)and Pb^(2+)in presence or absence of EC.EC was proved to chelate Pb^(2+)and reduced the interaction between BSA and Pb^(2+).In summary,EC might protect Pb-induced cognitive impairment by activating Nrf2 signaling pathway,and suppressing Pb accumulation via interference on the binding of Pb to albumin. 展开更多
关键词 LEAD EPICATECHIN Bovine serum albumin interaction Oxidative stress
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The exchange interaction between neighboring quantum dots:physics and applications in quantum information processing
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作者 Zheng Zhou Yixin Li +3 位作者 Zhiyuan Wu Xinping Ma Shichang Fan Shaoyun Huang 《Journal of Semiconductors》 EI CAS CSCD 2024年第10期20-34,共15页
Electron spins confined in semiconductor quantum dots(QDs)are one of potential candidates for physical implementation of scalable quantum information processing technologies.Tunnel coupling based inter exchange intera... Electron spins confined in semiconductor quantum dots(QDs)are one of potential candidates for physical implementation of scalable quantum information processing technologies.Tunnel coupling based inter exchange interaction between QDs is crucial in achieving single-qubit manipulation,two-qubit gate,quantum communication and quantum simulation.This review first provides a theoretical perspective that surveys a general framework,including the Helter−London approach,the Hund−Mulliken approach,and the Hubbard model,to describe the inter exchange interactions between semiconductor quantum dots.An electrical method to control the inter exchange interaction in a realistic device is proposed as well.Then the significant achievements of inter exchange interaction in manipulating single qubits,achieving two-qubit gates,performing quantum communication and quantum simulation are reviewed.The last part is a summary of this review. 展开更多
关键词 exchange interaction quantum dots tunnel coupling quantum computation
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Molecular dynamics simulations on the interactions between nucleic acids and a phospholipid bilayer
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作者 徐耀 黄舒伟 +1 位作者 丁泓铭 马余强 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第2期512-521,共10页
Recently,lipid nanoparticles(LNPs)have been extensively investigated as non-viral carriers of nucleic acid vaccines due to their high transport efficiency,safety,and straightforward production and scalability.However,... Recently,lipid nanoparticles(LNPs)have been extensively investigated as non-viral carriers of nucleic acid vaccines due to their high transport efficiency,safety,and straightforward production and scalability.However,the molecular mechanism underlying the interactions between nucleic acids and phospholipid bilayers within LNPs remains elusive.In this study,we employed the all-atom molecular dynamics simulation to investigate the interactions between single-stranded nucleic acids and a phospholipid bilayer.Our findings revealed that hydrophilic bases,specifically G in single-stranded RNA(ssRNA)and single-stranded DNA(ssDNA),displayed a higher propensity to form hydrogen bonds with phospholipid head groups.Notably,ssRNA exhibited stronger binding energy than ssDNA.Furthermore,divalent ions,particularly Ca2+,facilitated the binding of ssRNA to phospholipids due to their higher binding energy and lower dissociation rate from phospholipids.Overall,our study provides valuable insights into the molecular mechanisms underlying nucleic acidphospholipid interactions,with potential implications for the nucleic acids in biotherapies,particularly in the context of lipid carriers. 展开更多
关键词 RNA DNA lipid bilayer molecular dynamics interface interaction divalent cation
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Strong metal-support interactions between highly dispersed Cu^(+) species and ceria via mix-MOF pyrolysis toward promoted water-gas shift reaction
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作者 Xiao-Chen Sun Xing-Chi Li +7 位作者 Ze-Wei Xie Chen-Yue Yuan De-Jiu Wang Qian Zhang Xiao-Yu Guo Hao Dong Hai-Chao Liu Ya-Wen Zhang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第4期475-483,共9页
The modulation of metal-support interfacial interaction is significant but challenging in the design of high-efficiency and high-stability supported catalysts.Here,we report a synthetic strategy to upgrade Cu-CeO_(2)i... The modulation of metal-support interfacial interaction is significant but challenging in the design of high-efficiency and high-stability supported catalysts.Here,we report a synthetic strategy to upgrade Cu-CeO_(2)interfacial interaction by the pyrolysis of mixed metal-organic framework(MOF)structure.The obtained highly dispersed Cu/CeO_(2)-MOF catalyst via this strategy was used to catalyze water-gas shift reaction(WGSR),which exhibited high activity of 40.5μmolCOgcat^(-1).s^(-1)at 300℃and high stability of about 120 h.Based on comprehensive studies of electronic structure,pyrolysis strategy has significant effect on enhancing metal-support interaction and then stabilizing interfacial Cu^(+)species under reaction conditions.Abundant Cu^(+)species and generated oxygen vacancies over Cu/CeO_(2)-MOF catalyst played a key role in CO molecule activation and H2O molecule dissociation,respectively.Both collaborated closely and then promoted WGSR catalytic performance in comparison with traditio nal supported catalysts.This study shall offer a robust approach to harvest highly dispersed catalysts with finely-tuned metal-support interactions for stabilizing the most interfacial active metal species in diverse heterogeneous catalytic reactions. 展开更多
关键词 Cu-based catalyst MOF derivative Water-gas shift reaction Metal-support interaction
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Interaction between internal solitary waves and the seafloor in the deep sea
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作者 Zhuangcai Tian Jinjian Huang +5 位作者 Jiaming Xiang Shaotong Zhang Jinran Wu Xiaolei Liu Tingting Luo Jianhua Yue 《Deep Underground Science and Engineering》 2024年第2期149-162,共14页
Internal solitary wave(ISW),as a typical marine dynamic process in the deep sea,widely exists in oceans and marginal seas worldwide.The interaction between ISW and the seafloor mainly occurs in the bottom boundary lay... Internal solitary wave(ISW),as a typical marine dynamic process in the deep sea,widely exists in oceans and marginal seas worldwide.The interaction between ISW and the seafloor mainly occurs in the bottom boundary layer.For the seabed boundary layer of the deep sea,ISW is the most important dynamic process.This study analyzed the current status,hotspots,and frontiers of research on the interaction between ISW and the seafloor by CiteSpace.Focusing on the action of ISW on the seabed,such as transformation and reaction,a large amount of research work and results were systematically analyzed and summarized.On this basis,this study analyzed the wave–wave interaction and interaction between ISW and the bedform or slope of the seabed,which provided a new perspective for an in‐depth understanding of the interaction between ISW and the seafloor.Finally,the latest research results of the bottom boundary layer and marine engineering stability by ISW were introduced,and the unresolved problems in the current research work were summarized.This study provides a valuable reference for further research on the hazards of ISW to marine engineering geology. 展开更多
关键词 bottom boundary layer interaction internal solitary wave SEAFLOOR SEDIMENT
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Multiparameter Numerical Investigation of Two Types of Moving Interactions Between the Deep-Sea Mining Vehicle Track Plate and Seabed Soil:Digging and Rotating Motions
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作者 SUN Peng-fei LYU Hai-ning +1 位作者 YANG Jian-min XU Zhi-yong 《China Ocean Engineering》 SCIE EI CSCD 2024年第3期408-423,共16页
To ensure the safe performance of deep-sea mining vehicles(DSMVs),it is necessary to study the mechanical characteristics of the interaction between the seabed soil and the track plate.The rotation and digging motions... To ensure the safe performance of deep-sea mining vehicles(DSMVs),it is necessary to study the mechanical characteristics of the interaction between the seabed soil and the track plate.The rotation and digging motions of the track plate are important links in the contact between the driving mechanism of the DSMV and seabed soil.In this study,a numerical simulation is conducted using the coupled Eulerian–Lagrangian(CEL)large deformation numerical method to investigate the interaction between the track plate of the DSMV and the seabed soil under two working conditions:rotating condition and digging condition.First,a soil numerical model is established based on the elastoplastic mechanical characterization using the basic physical and mechanical properties of the seabed soil obtained by in situ sampling.Subsequently,the soil disturbance mechanism and the dynamic mechanical response of the track plate under rotating and digging conditions are obtained through the analysis of the sensitivity of the motion parameters,the grouser structure,the layered soil features and the soil heterogeneity.The results indicate that the above parameters remarkably influence the interaction between the DSMV and the seabed soil.Therefore,it is important to consider the rotating and digging motion of the DSMV in practical engineering to develop a detailed optimization design of the track plate. 展开更多
关键词 deep-sea mining vehicle rotating motion digging motion track plate-seabed soil interaction CEL numerical method
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Assessment of the potential interactions between favipiravir and radiocontrast agents
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作者 Sonay Aydin Ozlem Celik Aydin +3 位作者 Mesut Furkan Yazar Huseyin Aydemir Mecit Kantarci Sureyya Barun 《World Journal of Radiology》 2024年第5期128-135,共8页
BACKGROUND In cases of coronavirus disease 2019(COVID-19),favipiravir is commonly included to the therapy regimen.Drug interactions between favipiravir and other COVID-19 therapy drugs are frequently researched.Howeve... BACKGROUND In cases of coronavirus disease 2019(COVID-19),favipiravir is commonly included to the therapy regimen.Drug interactions between favipiravir and other COVID-19 therapy drugs are frequently researched.However,no research on possible drug interactions between Favipiravir and radiocontrast agents,which have become almost crucial in diagnostic processes while not being part of the treatment,has been found.AIM To determine potential medication interactions between Favipiravir and radiocontrast agents.METHODS The study comprised patients who were taking Favipiravir for COVID-19 therapy and underwent a contrast-enhanced computed tomography(CT)or magnetic resonance imaging(MRI)test while taking the medicine.The computerized patient files of the cases included in the study,as well as the pharmacovigilance forms in the designated hospital,were evaluated for this purpose.RESULTS The study included the evaluation of data from 1046 patients.The study sample's mean age was 47.23±9.48 years.The mean age of cases with drug interactions was statistically significant greater than that of cases with no drug interactions(P=0.003).When evaluated with logistic regression analysis,a 1-year raises in age increases the risk of developing drug interactions by 1.63 times(P=0.023).There was no statistically significant difference in the occurrence of medication interactions between the sexes(P=0.090).Possible medication interactions were discovered in 42 cases(4%).CONCLUSION The findings of this study revealed that the most notable findings as a result of the combined use of contrast agents and favipiravir were increased creatinine and transaminase values,as well as an increase in the frequency of nausea and vomiting.The majority of drug interactions discovered were modest enough that they were not reflected in the clinic.Drug interactions become more common as people get older. 展开更多
关键词 Favipiravir IOHEXOL Gadoxetic acid Meglumine gadoterate Drug interactions
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Interaction between Biochar and Algae on Problem Soil
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作者 Tazeen Fatima Khan Abdullah Al Mamun Nipu 《Journal of Materials Science and Chemical Engineering》 2024年第1期56-68,共13页
An in-vitro experiment was conducted to assess the interaction between biochar and algae on a problem soil. Experiments were performed with and without algae to observe the effectiveness of algae for overcoming the ch... An in-vitro experiment was conducted to assess the interaction between biochar and algae on a problem soil. Experiments were performed with and without algae to observe the effectiveness of algae for overcoming the challenges posed by problem soils. At the end of incubation periods, the adsorption and desorption of phosphorus (P) on a problem soil vis-á-vis algal inoculation were determined. Our results showed that different types of biochars adsorbed different amounts of P suggesting that the source of biochar played a crucial role in determining its behavior towards P. Tannery waste biochar significantly adsorbed 147% and 35% more P compared to that of the chicken litter and orange peel biochars respectively. Significant reductions in adsorption were observed when the biochar was used in combination with the algae which could be due to the beneficial effects of algae leading to the amelioration of the problem soil. Adsorption was reduced to 34%, 24% and 20% for the orange peel biochar + algae, chicken litter biochar + algae and tannery waste biochar + algae, respectively compared to the corresponding biochars present as a single solid. Phosphorus (P) desorption was also reduced significantly in presence of algal inoculation. Overall our findings suggest that the application of algae along with biochar in the problem soil could reduce the adsorption of P which would influence the availability of P. 展开更多
关键词 BIOCHAR ALGAE Problem Soil interaction PHOSPHORUS
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Comparison between seismic analysis of twisting and regular 52-story towers considering soil-structure interaction
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作者 Mohamed Naguib Abouelsaad Mohammed Shaaban +1 位作者 Salah El Bagalaty Mohamed E.El Madawy 《Earthquake Engineering and Engineering Vibration》 SCIE EI CSCD 2024年第3期663-675,共13页
A dynamic analysis of both twisting and regular towers is carried out to determine the results of considering soil-structure interaction(SSI)on high-rise buildings.In addition,the difference between the seismic perfor... A dynamic analysis of both twisting and regular towers is carried out to determine the results of considering soil-structure interaction(SSI)on high-rise buildings.In addition,the difference between the seismic performance of using twisting towers over regular ones is investigated.The twisting tower is a simulation of the Evolution Tower(Moscow).The towers’skeletons consist of RC elements and rest on a reinforced concrete piled-raft foundation.The soil model is considered as multi-layered with the same soil properties as the zone chosen for the analysis(New Mansoura City,Egypt).The only difference between both towers is their shape in elevation.The whole system is modelled and analyzed in a single step as one full 3D model,which is known as the direct approach in SSI.All analyses are carried out using finite-element software(Midas GTS NX).Dynamic output responses due to three records of seismic loads are proposed and presented in some graphs.Based on the results,it is concluded that SSI has a considerable effect on the dynamic response of tall buildings mainly because of the foundation flexibility,as it leads to lengthening the vibration period,increasing the story drift and the base shear for both cases. 展开更多
关键词 soil-structure interaction seismic analysis twisting towers base shear story drift finite element method Midas GTS NX
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Interaction between tumor stage and age on survival outcomes of patients with anaplastic thyroid cancer
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作者 Ayrton I Bangolo Auda Auda +35 位作者 John Bukasa-Kakamba Nayan Bhakta Shraboni Dey Anupriya lilhori Gowry Reddy Budoor Alqinai Aman Sidiqui Imranjot Sekhon Barbare Khatiashvili Iqra Abbas Sandra Kunnel Amer Jarri Emelyn Martinez Deborah Daoud Ishita Gupta Harshini Gompa Silvanna Pender Dana Aljaberi Hamed Aljanaahi Sandra S Kunnel Yingxia Xiao Yoontae Jung Sneha Nagpaul Afshan Naz Tejaswee Mallela Phyo Maung Maung Ibtihal Y Khalaf Soobee Kim Roua Alrestom Aditya Gajera Hiba Alkealy Deepti Kansal Sonam Dhall Sanya Satheesha Simcha Weissman Pierre Fwelo 《World Journal of Experimental Medicine》 2024年第3期90-100,共11页
BACKGROUND Anaplastic thyroid cancer(ATC)is an aggressive,rare malignancy associated with rapid growth and metastasis,and a very poor prognosis.We investigated the clinical characteristics,survival outcomes and indepe... BACKGROUND Anaplastic thyroid cancer(ATC)is an aggressive,rare malignancy associated with rapid growth and metastasis,and a very poor prognosis.We investigated the clinical characteristics,survival outcomes and independent prognostic factors associated with anaplastic thyroid cancer.AIM To assess to what extent the interaction between age and tumor stage affects mortality.METHODS A total of 622 patients diagnosed with anaplastic thyroid cancer,between 2010 and 2017 were enrolled in our study by retrieving data from the Surveillance,Epidemiology and End Results(SEER)database.We analyzed demographics,clinical characteristics,overall mortality(OM)and cancer specific mortality(CSM)of ATC.Variables with a P value<0.1 were incorporated into the multivariate cox model to determine the independent prognostic factors.Furthermore,we analyzed the interaction between age and tumor stage on mortality.RESULTS In the multivariate analyses,the divorced/separated population had a lower OM[hazard ratio(HR)=0.63,95%CI:0.42-0.94,P<0.05]and CSM(HR=0.61,95%CI:0.40-0.92,P<0.05).OM was higher in tumors with direct extension only(HR=6.26,95%CI:1.29-30.42,P<0.05)and tumors with distant spread(HR=5.73,95%CI:1.34-24.51,P<0.05).CSM was also higher in tumors with direct extension(HR=5.05,95%CI:1.05-24.19,P<0.05)and tumors with distant spread(HR=4.57,95%CI:1.08-19.29,P<0.05).Mortality was not adversely affected by lymph node involvement.OM was lower in patients who received radiation(HR=0.66,95%CI:0.53-0.83,P<0.01),chemotherapy(HR=0.63,95%CI:0.50-0.79,P<0.01)or surgery(HR=0.53,95%CI:0.43-0.66,P<0.01).CSM was also lower in patient who received radiation(HR=0.64,95%CI:0.51-0.81,P<0.01),chemotherapy(HR=0.62,95%CI:0.50-0.78,P<0.01)or surgery(HR=0.51,95%CI:0.41-0.63,P<0.01).There was no significant interaction between age and tumor stage that affected mortality.CONCLUSION In this large US SEER database retrospective study,we found the mortality to be higher in advanced stage tumors with direct extension and distant metastasis.However,patients who received aggressive therapy showed a better overall survival.The aim of our study is to emphasize the importance of detecting ATC at an early stage and provide aggressive therapy to these patients.Since advanced stage ATC is associated with a dismal prognosis,we emphasize the need for randomized control trials and development of novel therapies that will be used to treat ATC. 展开更多
关键词 Undifferentiated thyroid cancer Survival outcome PROGNOSIS METASTASIS Clinical trials interaction
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An analysis of the interaction mechanism between the social history of medicine research and health communication from the perspective of mass communication
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作者 Jian-Liang Huang Kun-Lan Zuo Huan Liu 《History & Philosophy of Medicine》 2024年第1期14-18,共5页
The mass communication model and interactive ritual chain theory,which serve as communication paradigms in the new media era,facilitate and enhance the synergy between the fields of social history of medicine and heal... The mass communication model and interactive ritual chain theory,which serve as communication paradigms in the new media era,facilitate and enhance the synergy between the fields of social history of medicine and health communication.This study employs a comprehensive framework based on the five elements of the mass communication model:information source,communication subject,communication object,message content,and post-communication feedback.Additionally,it incorporates the interactive ritual chain theory to examine the evolving dynamics and developmental trajectory of research in the social history of medicine during the new media era.Conclusively,this paper acknowledges the existing interaction gaps in the interaction between health communication and the social history of medicine research while outlining the challenges for fostering collaboration and proposing strategic optimizations for effective integration. 展开更多
关键词 history of medicine health communication mass communication interaction mechanisms interaction ritual chain theory
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Machine learning with active pharmaceutical ingredient/polymer interaction mechanism:Prediction for complex phase behaviors of pharmaceuticals and formulations 被引量:2
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作者 Kai Ge Yiping Huang Yuanhui Ji 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2024年第2期263-272,共10页
The high throughput prediction of the thermodynamic phase behavior of active pharmaceutical ingredients(APIs)with pharmaceutically relevant excipients remains a major scientific challenge in the screening of pharmaceu... The high throughput prediction of the thermodynamic phase behavior of active pharmaceutical ingredients(APIs)with pharmaceutically relevant excipients remains a major scientific challenge in the screening of pharmaceutical formulations.In this work,a developed machine-learning model efficiently predicts the solubility of APIs in polymers by learning the phase equilibrium principle and using a few molecular descriptors.Under the few-shot learning framework,thermodynamic theory(perturbed-chain statistical associating fluid theory)was used for data augmentation,and computational chemistry was applied for molecular descriptors'screening.The results showed that the developed machine-learning model can predict the API-polymer phase diagram accurately,broaden the solubility data of APIs in polymers,and reproduce the relationship between API solubility and the interaction mechanisms between API and polymer successfully,which provided efficient guidance for the development of pharmaceutical formulations. 展开更多
关键词 Multi-task machine learning Density functional theory Hydrogen bond interaction MISCIBILITY SOLUBILITY
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Adolescent suicide risk factors and the integration of socialemotional skills in school-based prevention programs 被引量:1
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作者 Xin-Qiao Liu Xin Wang 《World Journal of Psychiatry》 SCIE 2024年第4期494-506,共13页
Adolescents are considered one of the most vulnerable groups affected by suicide.Rapid changes in adolescents’physical and mental states,as well as in their lives,significantly and undeniably increase the risk of sui... Adolescents are considered one of the most vulnerable groups affected by suicide.Rapid changes in adolescents’physical and mental states,as well as in their lives,significantly and undeniably increase the risk of suicide.Psychological,social,family,individual,and environmental factors are important risk factors for suicidal behavior among teenagers and may contribute to suicide risk through various direct,indirect,or combined pathways.Social-emotional learning is considered a powerful intervention measure for addressing the crisis of adolescent suicide.When deliberately cultivated,fostered,and enhanced,selfawareness,self-management,social awareness,interpersonal skills,and responsible decision-making,as the five core competencies of social-emotional learning,can be used to effectively target various risk factors for adolescent suicide and provide necessary mental and interpersonal support.Among numerous suicide intervention methods,school-based interventions based on social-emotional competence have shown great potential in preventing and addressing suicide risk factors in adolescents.The characteristics of school-based interventions based on social-emotional competence,including their appropriateness,necessity,cost-effectiveness,comprehensiveness,and effectiveness,make these interventions an important means of addressing the crisis of adolescent suicide.To further determine the potential of school-based interventions based on social-emotional competence and better address the issue of adolescent suicide,additional financial support should be provided,the combination of socialemotional learning and other suicide prevention programs within schools should be fully leveraged,and cooperation between schools and families,society,and other environments should be maximized.These efforts should be considered future research directions. 展开更多
关键词 Adolescent suicide Risk factors Social-emotional skills Social and emotional learning school Prevention
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Biological Interaction and Imaging of Ultrasmall Gold Nanoparticles
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作者 Dongmiao Sang Xiaoxi Luo Jinbin Liu 《Nano-Micro Letters》 SCIE EI CSCD 2024年第3期69-98,共30页
Ultrasmall gold nanoparticles(AuNPs)typically includes atomically precise gold nanoclusters(AuNCs)and AuNPs with a core size below 3 nm.Serving as a bridge between small molecules and traditional inorganic nanoparticl... Ultrasmall gold nanoparticles(AuNPs)typically includes atomically precise gold nanoclusters(AuNCs)and AuNPs with a core size below 3 nm.Serving as a bridge between small molecules and traditional inorganic nanoparticles,the ultrasmall AuNPs show the unique advantages of both small molecules(e.g.,rapid distribution,renal clearance,low non-specific organ accumulation)and nanoparticles(e.g.,long blood circulation and enhanced permeability and retention effect).The emergence of ultrasmall AuNPs creates significant opportunities to address many challenges in the health field including disease diagnosis,monitoring and treatment.Since the nano–bio interaction dictates the overall biological applications of the ultrasmall AuNPs,this review elucidates the recent advances in the biological interactions and imaging of ultrasmall AuNPs.We begin with the introduction of the factors that influence the cellular interactions of ultrasmall AuNPs.We then discuss the organ interactions,especially focus on the interactions of the liver and kidneys.We further present the recent advances in the tumor interactions of ultrasmall AuNPs.In addition,the imaging performance of the ultrasmall AuNPs is summarized and discussed.Finally,we summarize this review and provide some perspective on the future research direction of the ultrasmall AuNPs,aiming to accelerate their clinical translation. 展开更多
关键词 Ultrasmall gold nanoparticle Cellular interaction Organ interaction Tumor interaction BIOIMAGING
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Assessing cutter-rock interaction during TBM tunnelling in granite:Large-scale standing rotary cutting tests and 3D DEM simulations
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作者 Xin Huang Miaoyuan Tang +4 位作者 Shuaifeng Wang Yixin Zhai Qianwei Zhuang Chi Zhang Qinghua Lei 《Journal of Rock Mechanics and Geotechnical Engineering》 SCIE CSCD 2024年第9期3595-3615,共21页
The widespread utilisation of tunnel boring machines(TBMs)in underground construction engineering requires a detailed investigation of the cutter-rock interaction.In this paper,we conduct a series of largescale standi... The widespread utilisation of tunnel boring machines(TBMs)in underground construction engineering requires a detailed investigation of the cutter-rock interaction.In this paper,we conduct a series of largescale standing rotary cutting tests on granite in conjunction with high-fidelity numerical simulations based on a particle-type discrete element method(DEM)to explore the effects of key cutting parameters on the TBM cutter performance and the distribution of cutter-rock contact stresses.The assessment results of cutter performance obtained from the cutting tests and numerical simulations reveal similar dependencies on the key cutting parameters.More specifically,the normal and rolling forces exhibit a positive correlation with penetration but are slightly influenced by the cutting radius.In contrast,the side force decreases as the cutting radius increases.Additionally,the side force shows a positive relationship with the penetration for smaller cutting radii but tends to become negative as the cutting radius increases.The cutter's relative effectiveness in rock breaking is significantly impacted by the penetration but shows little dependency on the cutting radius.Consequently,an optimal penetration is identified,leading to a low boreability index and specific energy.A combined Hertz-Weibull function is developed to fit the cutter-rock contact stress distribution obtained in DEM simulations,whereby an improved CSM(Colorado School of Mines)model is proposed by replacing the original monotonic cutting force distribution with this combined Hertz-Weibull model.The proposed model outperforms the original CSM model as demonstrated by a comparison of the estimated cutting forces with those from the tests/simulations.The findings from this work that advance our understanding of TBM cutter performance have important implications for improving the efficiency and reliability of TBM tunnelling in granite. 展开更多
关键词 Large-scale standing rotary cutting test Discrete element method(DEM)simulation Cutter-rock interaction Improved CSM(Colorado school of Mines) model Cutting force
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Ecological network analysis reveals complex responses of tree species life stage interactions to stand variables
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作者 Hengchao Zou Huayong Zhang Tousheng Huang 《Journal of Forestry Research》 SCIE EI CAS CSCD 2024年第1期29-43,共15页
Tree interactions are essential for the structure,dynamics,and function of forest ecosystems,but variations in the architecture of life-stage interaction networks(LSINs)across forests is unclear.Here,we constructed 16... Tree interactions are essential for the structure,dynamics,and function of forest ecosystems,but variations in the architecture of life-stage interaction networks(LSINs)across forests is unclear.Here,we constructed 16 LSINs in the mountainous forests of northwest Hebei,China based on crown overlap from four mixed forests with two dominant tree species.Our results show that LSINs decrease the complexity of stand densities and basal areas due to the interaction cluster differentiation.In addition,we found that mature trees and saplings play different roles,the first acting as“hub”life stages with high connectivity and the second,as“bridges”controlling information flow with high centrality.Across the forests,life stages with higher importance showed better parameter stability within LSINs.These results reveal that the structure of tree interactions among life stages is highly related to stand variables.Our efforts contribute to the understanding of LSIN complexity and provide a basis for further research on tree interactions in complex forest communities. 展开更多
关键词 Tree interactions Life stages interaction networks Ecological complexity
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Impact of School Canteens on School Retention and Academic Performance in the Atlantic Department (Benin)
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作者 Mahunan Léocadie Akpoli Gbèssohèlè Justin Behanzin +1 位作者 Christophe Chabi Alphonse Sezan 《Food and Nutrition Sciences》 CAS 2024年第9期869-879,共11页
In Benin, obstacles to universal access to primary education persist. In rural areas, enrolment and attendance rates remain low due to several factors. Families living in poverty may not be able to afford to send thei... In Benin, obstacles to universal access to primary education persist. In rural areas, enrolment and attendance rates remain low due to several factors. Families living in poverty may not be able to afford to send their children to school;although the government has eliminated primary school fees, parents still have to buy school uniforms and supplies. There is also an opportunity cost associated with sending girls to school, rather than keeping them at home where they can help their mothers with household chores and look after their younger siblings (School canteens in Benin to improve student enrolment and retention in partnership with parents’ associations, 2008). Prior to 2016, the school feeding system was in its infancy, with canteens operated for only three months of the year. However, thanks to determined government reforms, the school canteen system has undergone a profound transformation. The implementation of a USD 79 million has not only not only increased coverage from coverage from 30% to 75% today, but also set the ambitious target ambitious goal of achieving 100% coverage by the end of 2023 [1]. The aim of this study is to assess the impact of canteens on school retention and children’s academic performance. We conducted a descriptive and analytical diagnostic survey using a questionnaire designed for parents of schoolchildren. Canteens increase and maintain the number of children in our schools, especially when the providers start their activities, in this case those traveling long distances. Almost all the parents surveyed believe that the school canteen has had an impact on their children’s motivation to attend school and class, and consequently on their performance. For example, for all parents surveyed, the school canteen has reduced the risk of children dropping out of school, especially girls (97%), although the difference with boys (95%) remains small and is not statistically significant. What’s more, since the advent of the PNASI, in the Atlantic department, the CEP pass rate in schools with canteens far exceeds that of schools without canteens. This shows that canteens play a major and positive role in the retention and success of the schoolchildren who benefit from them. 展开更多
关键词 school Canteens IMPACT ATLANTIC Pnasi BENIN
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Characterization of Wastewater in School Environments for an Ecological Treatment Solution: A Case Study of Ndiebene Gandiol 1 School
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作者 Falilou Coundoul Abdou Khafor Ndiaye Abdoulaye Deme 《Journal of Water Resource and Protection》 CAS 2024年第1期27-40,共14页
The study conducted at Ndiebene Gandiol 1 school in Senegal has unveiled serious environmental and public health challenges. The wastewater analysis revealed high levels of Biochemical Oxygen Demand (BOD5), Chemical O... The study conducted at Ndiebene Gandiol 1 school in Senegal has unveiled serious environmental and public health challenges. The wastewater analysis revealed high levels of Biochemical Oxygen Demand (BOD5), Chemical Oxygen Demand (COD), and fecal coliforms, signaling potential risks to the well-being of students and staff. This situation mirrors a wider issue in rural educational settings, where inadequate sanitation persists. Intensive wastewater treatment options are known for their effectiveness against high pollutant loads but are resource-intensive in both energy and cost. Conversely, extensive treatment systems, while requiring more land, provide a sustainable alternative by harnessing natural processes for pollutant removal. The research suggests a hybrid treatment approach could serve the school’s needs, balancing the robust capabilities of intensive methods with the ecological benefits of extensive systems. Such a solution would need to be tailored to the specific environmental, financial, and logistical context of the school, based on comprehensive feasibility studies and stakeholder engagement. This study’s findings underscore the urgency of addressing sanitation in schools, as it is intrinsically linked to the health and academic success of students. Quick, effective, and long-term strategies are vital to secure a healthier and more prosperous future for the youth. With proper implementation, the school can transform its sanitation facilities, setting a precedent for rural educational institutions in Senegal and similar contexts globally. 展开更多
关键词 Wastewater Characterization Ecological Treatment school Sanitation PHYTOREMEDIATION Rural Infrastructure Environmental Health
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