Shape resonances of electron-molecule system formed in the low-energy electron attachment to four low-lying conformers of serine （serine 1, serine 2, serine 3, and serine 4） in gas phase are investigated using the q...Shape resonances of electron-molecule system formed in the low-energy electron attachment to four low-lying conformers of serine （serine 1, serine 2, serine 3, and serine 4） in gas phase are investigated using the quantum scattering method with the non-empirical model potentials in single-center expansion. In the attachment energy range of 0-10 eV, three shape resonances for serine 1, serine 2, and serine 4 and four shape resonances for serine 3 are predicted. The one-dimensional potential energy curves of the temporary negative ions of electron-serine are calculated to explore the correlations between the shape resonance and the bond cleavage. The bond-cleavage selectivity of the different resonant states for a certain conformer is demonstrated, and the recent experimental results about the dissociative electron attachment to serine are interpreted on the basis of present calculations.展开更多
Herein,we designed and constructed two metallacycles,1 and 2,to illustrate the conformational effect of isomeric AIE fluoropho res on the platfo rm of supramolecular coordination complexe s(SCCs).Specifically,the dang...Herein,we designed and constructed two metallacycles,1 and 2,to illustrate the conformational effect of isomeric AIE fluoropho res on the platfo rm of supramolecular coordination complexe s(SCCs).Specifically,the dangling phenyl rings in TPE units of the metallacycle 1 align completely outside the main cyclic structure,while in the metallacycle 2,these phenyl rings align half inside and half outside.The experimental results showed that two metallacycles exhibited different behaviors in terms of AIE fluorescence and chemical sensing,which could be attributed to the subtle structural difference of the TPE units.This work repre sents the unification of topics such as self-assembly,AIE,and chemical sensing,and further promotes the understanding for the structure-property relationship of isomeric AIE fluorophores.展开更多
Solvent effect on the conformations of-bis(4-nitrophenoxy)-alkanes w th different chain Lengths(Nn)was studied by UV spectra.In poor solvents such as EG-H_2O and THF-H_2O,with the water content higher than 50%,the K-b...Solvent effect on the conformations of-bis(4-nitrophenoxy)-alkanes w th different chain Lengths(Nn)was studied by UV spectra.In poor solvents such as EG-H_2O and THF-H_2O,with the water content higher than 50%,the K-bands of N_4. N,N_6 and N_(10)in the UV absorption spectra shifted to longer wavelengths as compared wth 4-nitrophenoxyethane(N_0).It is suggested that in poor solvents the two aromatic gr(?)ps are close to each other in parallel,forming ground state complexes.The K- bead of N_4 showed a blue shift from that of N_0 when the water content was around 5%,probably attributable to a conformation with the nitro group of one benzene ring sit(?)ing on the plane of the other benzene ring.展开更多
Sustainability of common-pool resources hinges on the interplay between human and environmental systems.However,there is still a lack of a novel and comprehensive framework for modelling extraction of common-pool reso...Sustainability of common-pool resources hinges on the interplay between human and environmental systems.However,there is still a lack of a novel and comprehensive framework for modelling extraction of common-pool resources and cooperation of human agents that can account for different factors that shape the system behavior and outcomes.In particular,we still lack a critical value for ensuring resource sustainability under different scenarios.In this paper,we present a novel framework for studying resource extraction and cooperation in humanenvironmental systems for common-pool resources.We use microscopic update based on agent-based modelling and macroscopic ordinary differential equation based on game theory to explore how different factors influence the players’decisions and the resource outcomes.These factors include resource availability,which accounts the environmental condition and the collective actions of the players;conformity effect,which captures for the social influence and peer pressure that the players experience;and their balance,which reflects a trade-offbetween environmental condition and social influence.We identify critical values for ensuring resource sustainability under various scenarios and parameter configurations.We demonstrate the observed phenomena are robust to the complexity and assumptions of the models and discuss implications of our study for policy and practice,as well as the limitations and directions for future research.展开更多
基金This work is supported by the National Natural Science Foundation of China （No.21303212 and No.21573209）, the Ministry of Science and Technology of China （No.2013CB834602）.
文摘Shape resonances of electron-molecule system formed in the low-energy electron attachment to four low-lying conformers of serine （serine 1, serine 2, serine 3, and serine 4） in gas phase are investigated using the quantum scattering method with the non-empirical model potentials in single-center expansion. In the attachment energy range of 0-10 eV, three shape resonances for serine 1, serine 2, and serine 4 and four shape resonances for serine 3 are predicted. The one-dimensional potential energy curves of the temporary negative ions of electron-serine are calculated to explore the correlations between the shape resonance and the bond cleavage. The bond-cleavage selectivity of the different resonant states for a certain conformer is demonstrated, and the recent experimental results about the dissociative electron attachment to serine are interpreted on the basis of present calculations.
基金This work was financially supported by the National Natrual Science Foundation of China(Nos.21901161 and 22071152)Natural Science Foundation of Shanghai(No.20ZR1429200)+1 种基金the China Postdoctoral Science Foundation(No.2020M671094)Basic Research Program of Xi'an Jiaotong University(No.XZY022020018).
文摘Herein,we designed and constructed two metallacycles,1 and 2,to illustrate the conformational effect of isomeric AIE fluoropho res on the platfo rm of supramolecular coordination complexe s(SCCs).Specifically,the dangling phenyl rings in TPE units of the metallacycle 1 align completely outside the main cyclic structure,while in the metallacycle 2,these phenyl rings align half inside and half outside.The experimental results showed that two metallacycles exhibited different behaviors in terms of AIE fluorescence and chemical sensing,which could be attributed to the subtle structural difference of the TPE units.This work repre sents the unification of topics such as self-assembly,AIE,and chemical sensing,and further promotes the understanding for the structure-property relationship of isomeric AIE fluorophores.
文摘Solvent effect on the conformations of-bis(4-nitrophenoxy)-alkanes w th different chain Lengths(Nn)was studied by UV spectra.In poor solvents such as EG-H_2O and THF-H_2O,with the water content higher than 50%,the K-bands of N_4. N,N_6 and N_(10)in the UV absorption spectra shifted to longer wavelengths as compared wth 4-nitrophenoxyethane(N_0).It is suggested that in poor solvents the two aromatic gr(?)ps are close to each other in parallel,forming ground state complexes.The K- bead of N_4 showed a blue shift from that of N_0 when the water content was around 5%,probably attributable to a conformation with the nitro group of one benzene ring sit(?)ing on the plane of the other benzene ring.
基金supported by National Natural Science Foundation of China(42001021)Natural Science Foundation of Zhejiang Province(LZ18G010001,LZ22G010001)Science Foundation of Zhejiang SciTech University(18092125-Y,22092034-Y).
文摘Sustainability of common-pool resources hinges on the interplay between human and environmental systems.However,there is still a lack of a novel and comprehensive framework for modelling extraction of common-pool resources and cooperation of human agents that can account for different factors that shape the system behavior and outcomes.In particular,we still lack a critical value for ensuring resource sustainability under different scenarios.In this paper,we present a novel framework for studying resource extraction and cooperation in humanenvironmental systems for common-pool resources.We use microscopic update based on agent-based modelling and macroscopic ordinary differential equation based on game theory to explore how different factors influence the players’decisions and the resource outcomes.These factors include resource availability,which accounts the environmental condition and the collective actions of the players;conformity effect,which captures for the social influence and peer pressure that the players experience;and their balance,which reflects a trade-offbetween environmental condition and social influence.We identify critical values for ensuring resource sustainability under various scenarios and parameter configurations.We demonstrate the observed phenomena are robust to the complexity and assumptions of the models and discuss implications of our study for policy and practice,as well as the limitations and directions for future research.
