Viscosity is one of the most important fundamental properties of fluids.However,accurate acquisition of viscosity for ionic liquids(ILs)remains a critical challenge.In this study,an approach integrating prior physical...Viscosity is one of the most important fundamental properties of fluids.However,accurate acquisition of viscosity for ionic liquids(ILs)remains a critical challenge.In this study,an approach integrating prior physical knowledge into the machine learning(ML)model was proposed to predict the viscosity reliably.The method was based on 16 quantum chemical descriptors determined from the first principles calculations and used as the input of the ML models to represent the size,structure,and interactions of the ILs.Three strategies based on the residuals of the COSMO-RS model were created as the output of ML,where the strategy directly using experimental data was also studied for comparison.The performance of six ML algorithms was compared in all strategies,and the CatBoost model was identified as the optimal one.The strategies employing the relative deviations were superior to that using the absolute deviation,and the relative ratio revealed the systematic prediction error of the COSMO-RS model.The CatBoost model based on the relative ratio achieved the highest prediction accuracy on the test set(R^(2)=0.9999,MAE=0.0325),reducing the average absolute relative deviation(AARD)in modeling from 52.45% to 1.54%.Features importance analysis indicated the average energy correction,solvation-free energy,and polarity moment were the key influencing the systematic deviation.展开更多
The 800th anniversary of Magna Carta has been marked by much pageantry and celebration. Some scholars have taken this opportunity to point out that the myth of Magna Carta is far greater than what the actual 1215 Char...The 800th anniversary of Magna Carta has been marked by much pageantry and celebration. Some scholars have taken this opportunity to point out that the myth of Magna Carta is far greater than what the actual 1215 Charter managed to accomplish. Nevertheless, Magna Carta did make a meaningful and concrete contribution to due process in 1215, as shown by certain provisions that are seemingly overlooked by critics eager to downplay the Charter＇s importance. This article highlights two lesser known clauses of Magna Carta that had real contemporary significance in guaranteeing the availability of jury trial for some categories of civil litigation. The ringing promises of Clauses 39 and 40 may have inspired great jurists and founders of nations, but the more humble Clauses 17 and 18 -- specifying the proper location and manner of hearing certain civil cases -- must also be taken into account in assessing the Charter＇s importancc.展开更多
The emerging two-dimensional MXene-derived quantum dots(MQDs)have garnered considerable research interest owing to their abundant active edge atoms,excellent electrical conductivity,and remarkable optical properties.C...The emerging two-dimensional MXene-derived quantum dots(MQDs)have garnered considerable research interest owing to their abundant active edge atoms,excellent electrical conductivity,and remarkable optical properties.Compared with their two-dimensional(2D)counterpart MXene,MQDs with forceful size and quantum confinement effects exhibit more unparalleled properties and have considerably contributed to the advanced photocatalysis,detection,energy storage,and biomedicine fields.This critical review summarizes the fundamental properties of MQDs in terms of structure,electricity,and optics.The mechanism,characteristics,and comparisons of two typical synthesis strategies(traditional chemical method and novel fluorine-free or chemical-free method)are also presented.Furthermore,the similarities and differences between MQDs and 2D MXenes are introduced in terms of their functional groups,light absorption capacity,energy band structure,and other properties.Moreover,recent advances in the applications of MQD-based materials for energy conversion and storage(ECS)are discussed,including photocatalysis,batteries,and supercapacitors.Finally,current challenges and future opportunities for advancing MQD-based materials in the promising ECS field are presented.展开更多
基金supported by the National Natural Science Foundation of China(21838004),STINT(CH2019-8287)the Postgraduate Research&Practice Innovation Program of Jiangsu Province(KYCX23-1467)the financial support from Horizon-EIC and Pathfinder challenges,Grant Number:101070976.
文摘Viscosity is one of the most important fundamental properties of fluids.However,accurate acquisition of viscosity for ionic liquids(ILs)remains a critical challenge.In this study,an approach integrating prior physical knowledge into the machine learning(ML)model was proposed to predict the viscosity reliably.The method was based on 16 quantum chemical descriptors determined from the first principles calculations and used as the input of the ML models to represent the size,structure,and interactions of the ILs.Three strategies based on the residuals of the COSMO-RS model were created as the output of ML,where the strategy directly using experimental data was also studied for comparison.The performance of six ML algorithms was compared in all strategies,and the CatBoost model was identified as the optimal one.The strategies employing the relative deviations were superior to that using the absolute deviation,and the relative ratio revealed the systematic prediction error of the COSMO-RS model.The CatBoost model based on the relative ratio achieved the highest prediction accuracy on the test set(R^(2)=0.9999,MAE=0.0325),reducing the average absolute relative deviation(AARD)in modeling from 52.45% to 1.54%.Features importance analysis indicated the average energy correction,solvation-free energy,and polarity moment were the key influencing the systematic deviation.
文摘The 800th anniversary of Magna Carta has been marked by much pageantry and celebration. Some scholars have taken this opportunity to point out that the myth of Magna Carta is far greater than what the actual 1215 Charter managed to accomplish. Nevertheless, Magna Carta did make a meaningful and concrete contribution to due process in 1215, as shown by certain provisions that are seemingly overlooked by critics eager to downplay the Charter＇s importance. This article highlights two lesser known clauses of Magna Carta that had real contemporary significance in guaranteeing the availability of jury trial for some categories of civil litigation. The ringing promises of Clauses 39 and 40 may have inspired great jurists and founders of nations, but the more humble Clauses 17 and 18 -- specifying the proper location and manner of hearing certain civil cases -- must also be taken into account in assessing the Charter＇s importancc.
文摘The emerging two-dimensional MXene-derived quantum dots(MQDs)have garnered considerable research interest owing to their abundant active edge atoms,excellent electrical conductivity,and remarkable optical properties.Compared with their two-dimensional(2D)counterpart MXene,MQDs with forceful size and quantum confinement effects exhibit more unparalleled properties and have considerably contributed to the advanced photocatalysis,detection,energy storage,and biomedicine fields.This critical review summarizes the fundamental properties of MQDs in terms of structure,electricity,and optics.The mechanism,characteristics,and comparisons of two typical synthesis strategies(traditional chemical method and novel fluorine-free or chemical-free method)are also presented.Furthermore,the similarities and differences between MQDs and 2D MXenes are introduced in terms of their functional groups,light absorption capacity,energy band structure,and other properties.Moreover,recent advances in the applications of MQD-based materials for energy conversion and storage(ECS)are discussed,including photocatalysis,batteries,and supercapacitors.Finally,current challenges and future opportunities for advancing MQD-based materials in the promising ECS field are presented.
