Porous ionic liquids have demonstrated excellent performance in the field of separation,attributed to their high specific surface area and efficient mass transfer.Herein,task-specific protic porous ionic liquids(PPILs...Porous ionic liquids have demonstrated excellent performance in the field of separation,attributed to their high specific surface area and efficient mass transfer.Herein,task-specific protic porous ionic liquids(PPILs)were prepared by employing a novel one-step coupling neutralization reaction strategy for extractive desulfurization.The single-extraction efficiency of PPILs reached 75.0%for dibenzothiophene.Moreover,adding aromatic hydrocarbon interferents resulted in a slight decrease in the extraction efficiency of PPILs(from 45.2%to 37.3%,37.9%,and 33.5%),indicating the excellent extraction selectivity of PPILs.The experimental measurements and density functional theory calculations reveal that the surface channels of porous structures can selectively capture dibenzothiophene by the stronger electrophilicity(Eint(HS surface channel/DBT)=-39.8 kcal mol^(-1)),and the multiple extraction sites of ion pairs can effectively enrich and transport dibenzothiophene from the oil phase into PPILs throughπ...π,C-H...πand hydrogen bonds interactions.Furthermore,this straightforward synthetic strategy can be employed in preparing porous liquids,offering new possibilities for synthesizing PPILs with tailored functionalities.展开更多
Extensive experimental studies have been performed on the Diels-Alder(DA)reactions in ionic liquids(ILs),which demonstrate that the IL environment can significantly influence the reaction rates and selectivity.However...Extensive experimental studies have been performed on the Diels-Alder(DA)reactions in ionic liquids(ILs),which demonstrate that the IL environment can significantly influence the reaction rates and selectivity.However,the underlying microscopic mechanism remains ambiguous.In this work,the multiscale reaction density functional theory is applied to explore the effect of 1-butyl-3-methylimidazolium hexafluorophosphate([BMIM][PF_(6)])solvent on the reaction of cyclopentadiene(CP)with acrolein,methyl acrylate,or acrylonitrile.By analyzing the free energy landscape during the reaction,it is found that the polarization effect has a relatively small influence,while the solvation effect makes both the activation free energy and reaction free energy decrease.In addition,the rearrangement of local solvent structure shows that the cation spatial distribution responds more evidently to the reaction than the anion,and this indicates that the cation plays a dominant role in the solvation effect and so as to affect the reaction rates and selectivity of the DA reactions.展开更多
In this paper,we are concerned with a three-dimensional non-isothermal model for the compressible nematic liquid crystal flows in a periodic domain.Under some smallness and structural assumptions imposed on the time-p...In this paper,we are concerned with a three-dimensional non-isothermal model for the compressible nematic liquid crystal flows in a periodic domain.Under some smallness and structural assumptions imposed on the time-periodic force,we establish the existence of the time-periodic solutions to the system by using a regularized approximation scheme and the topological degree theory.We also prove a uniqueness result via energy estimates.展开更多
As one promising carbon-based material,sp^(3)-hybrid carbon nitride has been predicted with various novel physicochemical properties.However,the synthesis of sp^(3)-hybrid carbon nitride is still limited by the nanaos...As one promising carbon-based material,sp^(3)-hybrid carbon nitride has been predicted with various novel physicochemical properties.However,the synthesis of sp^(3)-hybrid carbon nitride is still limited by the nanaoscale,low crystallinity,complex source,and expensive instruments.Herein,we have presented a facile approach to the sp^(3)-hybrid carbon nitride nano/micro-crystals with microwave-assisted confining growth and liquid exfoliation.Actually,the carbon nitride nano/micro-crystals can spontaneously emerge and grow in the microwave-assisted polymerization of citric acid and urea,and the liquid exfoliation can break the bulk disorder polymer to retrieve the highly crystalline carbon nitride nano/micro-crystals.The obtained carbon nitride nano/micro-crystals present superior blue light absorption strength and surprising photoluminescence quantum yields of 57.96% in ethanol and 18.05%in solid state.The experimental characterizations and density functional theory calculations reveal that the interface-trapped localized exciton may contribute to the excellent intrinsic light emission capability of carbon nitride nano/micro-crystals and the interparticle staggered stacking will prevent the aggregation-caused-quenching partially.Finally,the carbon nitride nano/micro-crystals are demonstrated to be potentially useful as the phosphor medium in light-emitting-diode for interrupting blue light-induced eye damage.This work paves new light on the synthesis strategy of sp^(3)-hybrid carbon nitride materials and thus may push forward the development of multiple carbon nitride research.展开更多
The excess Helmholtz free energy functional for nonpolar chain-like molecules is formulated in terms of a weighted density approximation （WDA） for short-range interactions and a Weaks Chandler Andersen （WCA） appro...The excess Helmholtz free energy functional for nonpolar chain-like molecules is formulated in terms of a weighted density approximation （WDA） for short-range interactions and a Weaks Chandler Andersen （WCA） approximation and a Barker Henderson （BH） theory for long-range attraction. Within the framework of density functional theory （DFT）, vapour liquid interracial properties including density profile and surface tension, and vapour-liquid nucleation properties including density profile, work of formation and number of particles are investigated for spherical and chain- like molecules. The obtained vapour liquid surface tension and the number of particles in critical nucleus for Lennard- Jones （L J） fluids are consistent with the simulation results. The influences of supersaturation, temperature and chain length on vapour liquid nucleation properties are discussed.展开更多
Objectives of the research to present a modern theory of water purification for multiple purposes entitled “a novelties filtration theory of liquid chromatography-mass spectrometry” is an exceedingly sensitive and s...Objectives of the research to present a modern theory of water purification for multiple purposes entitled “a novelties filtration theory of liquid chromatography-mass spectrometry” is an exceedingly sensitive and specific analytical technique in volume layers woven fabrics that can precisely determine the identities and quantities of compounds within volume Nanotube of cotton filament of layers woven fabrics. The problems are that the filters in the local and international markets have increased complications in configuration, installation and cost without reaching the efficiency that humanity hopes. Throw materials and methods the chromatography-mass spectrometry in layers woven fabrics, and throw the nanotube of cotton filament for purification of water dyes and smells. Industry, in which mass spectrometry is a convenient, versatile method for characterization and identification of process throw the Nanotube of cotton filament for purification of water dyes and smells. Results came up with a theme “innovations in textiles”, and also, for characterization of fibers and contaminants of the fabrics. Additive manufacturing in layers woven fabrics, are the processes used to synthesize a volume object under computer control with successive material layers that have been used and highlighted. The conclusions has included chromatography-mass spectrometry drop, physico-chemical, biological, combined physical-biological and chemical-biological treatment processes recently being developed to meet Jet-filtration, the strict discharging limits set by ASTM standards. Some important aspects of both qualitative and quantitative data analysis have been described and the power of using mass profiles to enhance selectivity and sensitivity has been demonstrated.展开更多
An electromechanical liquid crystal theory will be presented for modeling the morphology evolution of a lipid vesicle under mechanical and electrical fields.Firstly,a general equation that governs the vesicle shape is...An electromechanical liquid crystal theory will be presented for modeling the morphology evolution of a lipid vesicle under mechanical and electrical fields.Firstly,a general equation that governs the vesicle shape is established by considering the effects of展开更多
为探究水平管内气液两相流流型变化激励流动噪声特性,结合VOF(volume of fluid)多相流模型与Lighthill声类比理论开展数值计算研究。结果表明,随着气相和液相流速增加,气液两相流呈现弹状流–层状流–泡状流的演变规律,进而导致噪声呈...为探究水平管内气液两相流流型变化激励流动噪声特性,结合VOF(volume of fluid)多相流模型与Lighthill声类比理论开展数值计算研究。结果表明,随着气相和液相流速增加,气液两相流呈现弹状流–层状流–泡状流的演变规律,进而导致噪声呈现不同变化趋势。随着频率增加,弹状流噪声呈现先减小后增大的趋势,而层状流和泡状流噪声分别呈现逐渐减小和增大的趋势。此外,在不同工况下,泡状流诱导噪声最大,弹状流噪声次之,层状流噪声最小。研究成果对于气液两相流噪声控制技术研究具有重要指导作用。展开更多
基金financially supported by the National Natural Science Foundation of China (Nos.22078135,21808092,21978119,22202088)。
文摘Porous ionic liquids have demonstrated excellent performance in the field of separation,attributed to their high specific surface area and efficient mass transfer.Herein,task-specific protic porous ionic liquids(PPILs)were prepared by employing a novel one-step coupling neutralization reaction strategy for extractive desulfurization.The single-extraction efficiency of PPILs reached 75.0%for dibenzothiophene.Moreover,adding aromatic hydrocarbon interferents resulted in a slight decrease in the extraction efficiency of PPILs(from 45.2%to 37.3%,37.9%,and 33.5%),indicating the excellent extraction selectivity of PPILs.The experimental measurements and density functional theory calculations reveal that the surface channels of porous structures can selectively capture dibenzothiophene by the stronger electrophilicity(Eint(HS surface channel/DBT)=-39.8 kcal mol^(-1)),and the multiple extraction sites of ion pairs can effectively enrich and transport dibenzothiophene from the oil phase into PPILs throughπ...π,C-H...πand hydrogen bonds interactions.Furthermore,this straightforward synthetic strategy can be employed in preparing porous liquids,offering new possibilities for synthesizing PPILs with tailored functionalities.
基金supported by the National Natural Science Foundation of China(22168002,22108070,21878078)the Natural Science Foundation of Guangxi Province(2020GXNSFAA159119)+2 种基金the Dean Project of Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology(2021Z012)the Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP(SKLMRD-K202106)the Young Elite Scientists Sponsorship Program by CAST(2022QNRC001)。
文摘Extensive experimental studies have been performed on the Diels-Alder(DA)reactions in ionic liquids(ILs),which demonstrate that the IL environment can significantly influence the reaction rates and selectivity.However,the underlying microscopic mechanism remains ambiguous.In this work,the multiscale reaction density functional theory is applied to explore the effect of 1-butyl-3-methylimidazolium hexafluorophosphate([BMIM][PF_(6)])solvent on the reaction of cyclopentadiene(CP)with acrolein,methyl acrylate,or acrylonitrile.By analyzing the free energy landscape during the reaction,it is found that the polarization effect has a relatively small influence,while the solvation effect makes both the activation free energy and reaction free energy decrease.In addition,the rearrangement of local solvent structure shows that the cation spatial distribution responds more evidently to the reaction than the anion,and this indicates that the cation plays a dominant role in the solvation effect and so as to affect the reaction rates and selectivity of the DA reactions.
基金partially supported by the Science and Technology Research Program of Chongqing Municipal Education Commission(KJQN202100523,KJQN202000536)the National Natural Science Foundation of China(12001074)+3 种基金the Natural Science Foundation of Chongqing(cstc2020jcyj-msxmX0606)supported by the National Natural Science Foundation of Chongqing(CSTB2023NSCQ-MSX0278)the Science and Technology Research Program of Chongqing Municipal Education Commission(KJZD-K202100503)the Research Project of Chongqing Education Commission(CXQT21014)。
文摘In this paper,we are concerned with a three-dimensional non-isothermal model for the compressible nematic liquid crystal flows in a periodic domain.Under some smallness and structural assumptions imposed on the time-periodic force,we establish the existence of the time-periodic solutions to the system by using a regularized approximation scheme and the topological degree theory.We also prove a uniqueness result via energy estimates.
基金the National Natural Science Foundation of China(12074348,12261141661,62204223,52072345,and 12174348)the China Postdoctoral Science Foundation(2022TQ0307)the Natural Science Foundation of Henan Province(242300421179 and 222102310664).
文摘As one promising carbon-based material,sp^(3)-hybrid carbon nitride has been predicted with various novel physicochemical properties.However,the synthesis of sp^(3)-hybrid carbon nitride is still limited by the nanaoscale,low crystallinity,complex source,and expensive instruments.Herein,we have presented a facile approach to the sp^(3)-hybrid carbon nitride nano/micro-crystals with microwave-assisted confining growth and liquid exfoliation.Actually,the carbon nitride nano/micro-crystals can spontaneously emerge and grow in the microwave-assisted polymerization of citric acid and urea,and the liquid exfoliation can break the bulk disorder polymer to retrieve the highly crystalline carbon nitride nano/micro-crystals.The obtained carbon nitride nano/micro-crystals present superior blue light absorption strength and surprising photoluminescence quantum yields of 57.96% in ethanol and 18.05%in solid state.The experimental characterizations and density functional theory calculations reveal that the interface-trapped localized exciton may contribute to the excellent intrinsic light emission capability of carbon nitride nano/micro-crystals and the interparticle staggered stacking will prevent the aggregation-caused-quenching partially.Finally,the carbon nitride nano/micro-crystals are demonstrated to be potentially useful as the phosphor medium in light-emitting-diode for interrupting blue light-induced eye damage.This work paves new light on the synthesis strategy of sp^(3)-hybrid carbon nitride materials and thus may push forward the development of multiple carbon nitride research.
基金Project supported by the National Natural Science Foundation of China （Grant Nos 20576030 and 20606009）, the Program for New Century Excellent Talents of China （Grant No 06-0206）, and the Research Fund of Key Laboratory for Nanomaterials, Ministry of Education of China （Grant No 2006-2）.
文摘The excess Helmholtz free energy functional for nonpolar chain-like molecules is formulated in terms of a weighted density approximation （WDA） for short-range interactions and a Weaks Chandler Andersen （WCA） approximation and a Barker Henderson （BH） theory for long-range attraction. Within the framework of density functional theory （DFT）, vapour liquid interracial properties including density profile and surface tension, and vapour-liquid nucleation properties including density profile, work of formation and number of particles are investigated for spherical and chain- like molecules. The obtained vapour liquid surface tension and the number of particles in critical nucleus for Lennard- Jones （L J） fluids are consistent with the simulation results. The influences of supersaturation, temperature and chain length on vapour liquid nucleation properties are discussed.
文摘Objectives of the research to present a modern theory of water purification for multiple purposes entitled “a novelties filtration theory of liquid chromatography-mass spectrometry” is an exceedingly sensitive and specific analytical technique in volume layers woven fabrics that can precisely determine the identities and quantities of compounds within volume Nanotube of cotton filament of layers woven fabrics. The problems are that the filters in the local and international markets have increased complications in configuration, installation and cost without reaching the efficiency that humanity hopes. Throw materials and methods the chromatography-mass spectrometry in layers woven fabrics, and throw the nanotube of cotton filament for purification of water dyes and smells. Industry, in which mass spectrometry is a convenient, versatile method for characterization and identification of process throw the Nanotube of cotton filament for purification of water dyes and smells. Results came up with a theme “innovations in textiles”, and also, for characterization of fibers and contaminants of the fabrics. Additive manufacturing in layers woven fabrics, are the processes used to synthesize a volume object under computer control with successive material layers that have been used and highlighted. The conclusions has included chromatography-mass spectrometry drop, physico-chemical, biological, combined physical-biological and chemical-biological treatment processes recently being developed to meet Jet-filtration, the strict discharging limits set by ASTM standards. Some important aspects of both qualitative and quantitative data analysis have been described and the power of using mass profiles to enhance selectivity and sensitivity has been demonstrated.
基金the National Natural Science Foundation of China,Nos.10525210 and 10722050
文摘An electromechanical liquid crystal theory will be presented for modeling the morphology evolution of a lipid vesicle under mechanical and electrical fields.Firstly,a general equation that governs the vesicle shape is established by considering the effects of
文摘为探究水平管内气液两相流流型变化激励流动噪声特性,结合VOF(volume of fluid)多相流模型与Lighthill声类比理论开展数值计算研究。结果表明,随着气相和液相流速增加,气液两相流呈现弹状流–层状流–泡状流的演变规律,进而导致噪声呈现不同变化趋势。随着频率增加,弹状流噪声呈现先减小后增大的趋势,而层状流和泡状流噪声分别呈现逐渐减小和增大的趋势。此外,在不同工况下,泡状流诱导噪声最大,弹状流噪声次之,层状流噪声最小。研究成果对于气液两相流噪声控制技术研究具有重要指导作用。
