Water vapor nucleation on particle's surface plays an important role in dust removal,cloud formation,and particle measurement.However,the selectivity of nucleation sites and the nucleation characteristic of water ...Water vapor nucleation on particle's surface plays an important role in dust removal,cloud formation,and particle measurement.However,the selectivity of nucleation sites and the nucleation characteristic of water molecule on the particle's surface are still unclear,especially for the aggregated particles.In this paper,the effects of particle wettability and aggregation modes on the selectivity of nucleation sites and the nucleation characteristics were investigated using molecular dynamics simulation.The results were compared with our earlier experimental findings.It illustrates how the contact angle of clusters,the growth velocity,and the growth duration are all influenced by the interaction coefficient between water and particles.Moreover,the nucleation sites of water molecules on the particle aggregation surface exhibit a definite selectivity.The primary indicator of this selectivity is the preferential nucleation of water molecules at the interfaces of linear chain aggregation particles,at the inner side of non-linear chain aggregation particles,and at the centers of ring aggregation.These results are in good agreement with our previous experimental findings.More significantly,additional research has revealed that subcritical-size clusters typically aggregate on two-particle surfaces spacing when the spacing smaller than the critical cluster size.展开更多
Aggregation-induced thermally activated delayed fluorescence(TADF)phenomena have attracted extensive attention recently.In this paper,several theoretical models including monomer,dimer,and complex are used for the exp...Aggregation-induced thermally activated delayed fluorescence(TADF)phenomena have attracted extensive attention recently.In this paper,several theoretical models including monomer,dimer,and complex are used for the explanation of the luminescent properties of(R)-5-(9H-carbazol-9-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)isoindoline-1,3-dione((R)-ImNCz),which was recently reported[Chemical Engineering Journal 418129167(2021)].The polarizable continuum model(PCM)and the combined quantum mechanics and molecular mechanics(QM/MM)method are adopted in simulation of the property of the molecule in the gas phase,solvated in acetonitrile and in aggregation states.It is found that large spin–orbit coupling(SOC)constants and a smaller energy gap between the first singlet excited state and the first triplet excited state(△E_(st))in prism-like single crystals(SC_(p)-form)are responsible for the TADF of(R)-lmNCz,while no TADF is found in block-like single crystals(SC_(b)-form)with a larger △E_(st).The multiple ultralong phosphorescence(UOP)peaks in the spectrum are of complex origins,and they are related not only to ImNCz but also to a minor amount of impurities(ImNBd)in the crystal prepared in the laboratory.The dimer has similar phosphorescence emission wavelengths to the(R)-lmNCz-SC_(p) monomers.The complex composed of(R)-lmNCz and(R)-lmNBd contributes to the phosphorescent emission peak at about 600 nm,and the phosphorescent emission peak at about 650 nm is generated by(R)-lmNBd.This indicates that the impurity could also contribute to emission in molecular crystals.The present calculations clarify the relationship between the molecular aggregation and the light-emitting properties of the TADF emitters and will therefore be helpful for the design of potentially more useful TADF emitters.展开更多
The gelation behaviours of low molecular weight gelators 1,3：2,5：4.6-tris（3,4-dichlorobenzylidene）-Dmannitol（G1） and 2,4-（3.4-dichlorobenzylidene）-N-（3-aminopropyl）-D-gluconamide（G2） in 34 solvents have be...The gelation behaviours of low molecular weight gelators 1,3：2,5：4.6-tris（3,4-dichlorobenzylidene）-Dmannitol（G1） and 2,4-（3.4-dichlorobenzylidene）-N-（3-aminopropyl）-D-gluconamide（G2） in 34 solvents have been studied.We found that sample dissolved at low concentrations may become a gel or precipitate at higher concentrations.The Hansen solubility parameters（HSPs） and a Teas plot were employed to correlate the gelation behaviours with solvent properties,but with no success if the concentration of the tests was not maintained constant.Instead,on the basis of the gelation results obtained for the G1 and G2 in single solvents,we studied the gelation behaviours of G1 and G2 in23 solvent mixtures and found that the tendency of a gelator to form a gel in mixed solvents is strongly correlated with its gelation behaviours in good solvents.If the gelation occurs in a good solvent at higher concentrations,it will take place as well in a mixed solvent（the good solvent plus a poor solvent） at a certain volume ratio.In contrast,if the gelator forms a precipitate in a good solvent at higher concentrations,no gelation is to be observed in the mixed solvents.A gelation rule for mixed solvents is thus proposed,which may facilitate decision making with regard to solvent selection for gel formation in the solvent mixtures in practical applications.展开更多
Organic micro/nanocrystals based on small organic molecules have drawn extensive attention due to their potential application in organic field-effect transistors,electrochemical sensors,solar cells,etc.Herein,the rece...Organic micro/nanocrystals based on small organic molecules have drawn extensive attention due to their potential application in organic field-effect transistors,electrochemical sensors,solar cells,etc.Herein,the recent advances for organic micro/nanocrystals from the perspective of molecule aggregation mode,morphology modulation,and optical property modulation are reviewed.The stacking mode and the intermolecular interaction depend on the molecular structure,which eventually determines the morphology of organic micro/nanocrystals.The morphologies of the organic micro/nanocrystals make the aggregates exhibit photon confinement or light-guiding properties as organic miniaturized optoelectronic devices.In this review,we conclude with a summary and put forward our perspective on the current challenges and the future development of morphology and optical tunable direction for the organic micro/nanocrystals.展开更多
Organic optoelectronic materials have attracted extensive attention in the past decades due to their wide applications in organic light‐emitting diodes(OLEDs),organic photovoltaics(OPVs),photocatalysis,etc.Significan...Organic optoelectronic materials have attracted extensive attention in the past decades due to their wide applications in organic light‐emitting diodes(OLEDs),organic photovoltaics(OPVs),photocatalysis,etc.Significant ad-vancements have been obtained in the material designs based on the insight into the fundamental physics of exciton related to molecular stacking patterns in solid/condensed states.The exciton characteristics and behaviors are not only a starting point for studying photophysical and photochemical processes on a microscopic level,but also a crucial point in determining the optoelec-tronic properties of macroscopic aggregates.This review summarizes the historic development of exciton models,accompanied by the discoveries of special molecular stacking patterns(H‐/J‐/X‐/M‐aggregates),and the competitive de‐excitation pathways of excitons including fluorescence,energy transfer,singlet fission,excimer formation and symmetry‐breaking charge separation in the confined aggregate structures.Additionally,it highlights the capabilities of a correlation between molecular stacking modes and exciton behaviors,which provides new insights and perspectives for optimizing exciton character and behavior through the modulation of molecular arrangement in aggregate states,thereby enhancing the performance of optoelectronic materials.展开更多
基金supported by National Natural Science Foundation of China(grant No.52176095)Anhui Provincial Natural Science Foundation(grant No.2308085ME189)China Postdoctoral Science Foundation(grant No.2019M661688).
文摘Water vapor nucleation on particle's surface plays an important role in dust removal,cloud formation,and particle measurement.However,the selectivity of nucleation sites and the nucleation characteristic of water molecule on the particle's surface are still unclear,especially for the aggregated particles.In this paper,the effects of particle wettability and aggregation modes on the selectivity of nucleation sites and the nucleation characteristics were investigated using molecular dynamics simulation.The results were compared with our earlier experimental findings.It illustrates how the contact angle of clusters,the growth velocity,and the growth duration are all influenced by the interaction coefficient between water and particles.Moreover,the nucleation sites of water molecules on the particle aggregation surface exhibit a definite selectivity.The primary indicator of this selectivity is the preferential nucleation of water molecules at the interfaces of linear chain aggregation particles,at the inner side of non-linear chain aggregation particles,and at the centers of ring aggregation.These results are in good agreement with our previous experimental findings.More significantly,additional research has revealed that subcritical-size clusters typically aggregate on two-particle surfaces spacing when the spacing smaller than the critical cluster size.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11974216,11874242,21933002 and 11904210)Shandong Provincial Natural Science Foundation,China(Grant No.ZR2019MA056)+1 种基金the support of the Taishan Scholar Project of Shandong Provincethe project funded by China Postdoctoral Science Foundation(Grant No.2018M642689)。
文摘Aggregation-induced thermally activated delayed fluorescence(TADF)phenomena have attracted extensive attention recently.In this paper,several theoretical models including monomer,dimer,and complex are used for the explanation of the luminescent properties of(R)-5-(9H-carbazol-9-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)isoindoline-1,3-dione((R)-ImNCz),which was recently reported[Chemical Engineering Journal 418129167(2021)].The polarizable continuum model(PCM)and the combined quantum mechanics and molecular mechanics(QM/MM)method are adopted in simulation of the property of the molecule in the gas phase,solvated in acetonitrile and in aggregation states.It is found that large spin–orbit coupling(SOC)constants and a smaller energy gap between the first singlet excited state and the first triplet excited state(△E_(st))in prism-like single crystals(SC_(p)-form)are responsible for the TADF of(R)-lmNCz,while no TADF is found in block-like single crystals(SC_(b)-form)with a larger △E_(st).The multiple ultralong phosphorescence(UOP)peaks in the spectrum are of complex origins,and they are related not only to ImNCz but also to a minor amount of impurities(ImNBd)in the crystal prepared in the laboratory.The dimer has similar phosphorescence emission wavelengths to the(R)-lmNCz-SC_(p) monomers.The complex composed of(R)-lmNCz and(R)-lmNBd contributes to the phosphorescent emission peak at about 600 nm,and the phosphorescent emission peak at about 650 nm is generated by(R)-lmNBd.This indicates that the impurity could also contribute to emission in molecular crystals.The present calculations clarify the relationship between the molecular aggregation and the light-emitting properties of the TADF emitters and will therefore be helpful for the design of potentially more useful TADF emitters.
基金the financial support of the National Natural Science Foundation of China(Nos.21276188,21476164)Tianjin Science and Technology Innovation Platform Program(No.14TXGCCX00017)
文摘The gelation behaviours of low molecular weight gelators 1,3：2,5：4.6-tris（3,4-dichlorobenzylidene）-Dmannitol（G1） and 2,4-（3.4-dichlorobenzylidene）-N-（3-aminopropyl）-D-gluconamide（G2） in 34 solvents have been studied.We found that sample dissolved at low concentrations may become a gel or precipitate at higher concentrations.The Hansen solubility parameters（HSPs） and a Teas plot were employed to correlate the gelation behaviours with solvent properties,but with no success if the concentration of the tests was not maintained constant.Instead,on the basis of the gelation results obtained for the G1 and G2 in single solvents,we studied the gelation behaviours of G1 and G2 in23 solvent mixtures and found that the tendency of a gelator to form a gel in mixed solvents is strongly correlated with its gelation behaviours in good solvents.If the gelation occurs in a good solvent at higher concentrations,it will take place as well in a mixed solvent（the good solvent plus a poor solvent） at a certain volume ratio.In contrast,if the gelator forms a precipitate in a good solvent at higher concentrations,no gelation is to be observed in the mixed solvents.A gelation rule for mixed solvents is thus proposed,which may facilitate decision making with regard to solvent selection for gel formation in the solvent mixtures in practical applications.
基金supported by the National Natural Science Foundation of China(21971185)the Collaborative Innovation Center of Suzhou Nano Science and Technology(CIC-Nano)the"111"Project of The State Administration of Foreign Experts Affairs of China。
文摘Organic micro/nanocrystals based on small organic molecules have drawn extensive attention due to their potential application in organic field-effect transistors,electrochemical sensors,solar cells,etc.Herein,the recent advances for organic micro/nanocrystals from the perspective of molecule aggregation mode,morphology modulation,and optical property modulation are reviewed.The stacking mode and the intermolecular interaction depend on the molecular structure,which eventually determines the morphology of organic micro/nanocrystals.The morphologies of the organic micro/nanocrystals make the aggregates exhibit photon confinement or light-guiding properties as organic miniaturized optoelectronic devices.In this review,we conclude with a summary and put forward our perspective on the current challenges and the future development of morphology and optical tunable direction for the organic micro/nanocrystals.
基金State Key Lab of Luminescent Materials and Devices,South China University of Technology.National Natural Science Foundation of China,Grant/Award Numbers:21975076,52003089,52103206,52373178+2 种基金Fund of the Key Laboratory of Luminescence from Molecular Aggregates of Guangdong Province,Grant/Award Number:2019B030301003Ministry of Science and Technology of the People's Republic of China,Grant/Award Number:2022YFA1204404111 Project,Grant/Award Number:G2022163017L。
文摘Organic optoelectronic materials have attracted extensive attention in the past decades due to their wide applications in organic light‐emitting diodes(OLEDs),organic photovoltaics(OPVs),photocatalysis,etc.Significant ad-vancements have been obtained in the material designs based on the insight into the fundamental physics of exciton related to molecular stacking patterns in solid/condensed states.The exciton characteristics and behaviors are not only a starting point for studying photophysical and photochemical processes on a microscopic level,but also a crucial point in determining the optoelec-tronic properties of macroscopic aggregates.This review summarizes the historic development of exciton models,accompanied by the discoveries of special molecular stacking patterns(H‐/J‐/X‐/M‐aggregates),and the competitive de‐excitation pathways of excitons including fluorescence,energy transfer,singlet fission,excimer formation and symmetry‐breaking charge separation in the confined aggregate structures.Additionally,it highlights the capabilities of a correlation between molecular stacking modes and exciton behaviors,which provides new insights and perspectives for optimizing exciton character and behavior through the modulation of molecular arrangement in aggregate states,thereby enhancing the performance of optoelectronic materials.
