We theoretically investigate the excited state intramolecular proton transfer(ESIPT) behavior of the novel fluorophore bis-imine derivative molecule HNP which was designed based on the intersection of 1-(hydrazonometh...We theoretically investigate the excited state intramolecular proton transfer(ESIPT) behavior of the novel fluorophore bis-imine derivative molecule HNP which was designed based on the intersection of 1-(hydrazonomethyl)-naphthalene-2-ol and 1-pyrenecarboxaldehyde. Especially, the density functional theory(DFT) and time-dependent density functional theory(TDDFT) methods for HNP monomer are introduced. Moreover, the "our own n-layered integrated molecular orbital and molecular mechanics"(ONIOM) method(TDDFT:universal force field(UFF)) is used to reveal the aggregation-induced emission(AIE) effect on the ESIPT process for HNP in crystal. Our results confirm that the ESIPT process happens upon the photoexcitation for the HNP monomer and HNP in crystal, which is distinctly monitored by the optimized geometric structures and the potential energy curves. In addition, the results of potential energy curves reveal that the ESIPT process in HNP will be promoted by the AIE effect. Furthermore, the highest occupied molecular orbital(HOMO) and lowest unoccupied molecular orbital(LUMO) for the HNP monomer and HNP in crystal have been calculated. The calculation demonstrates that the electron density decrease of proton donor caused by excitation promotes the ESIPT process. In addition, we find that the variation of atomic dipole moment corrected Hirshfeld population(ADCH) charge for proton acceptor induced by the AIE effect facilitates the ESIPT process. The results will be expected to deepen the understanding of ESIPT dynamics for luminophore under the AIE effect and provide insight into future design of high-efficient AIE compounds.展开更多
针对无线传感网络(Wireless Sensor Networks,WSNs)路由能耗及安全问题,提出基于蚁群算法的能耗均衡的安全路由(Ant Colony based Energy Balancing Secure,ACES)。ACES路由利用蚁群算法搜索从源节点至汇聚节点的路径,并利用节点的剩余...针对无线传感网络(Wireless Sensor Networks,WSNs)路由能耗及安全问题,提出基于蚁群算法的能耗均衡的安全路由(Ant Colony based Energy Balancing Secure,ACES)。ACES路由利用蚁群算法搜索从源节点至汇聚节点的路径,并利用节点的剩余能量,离汇聚节点距离以及节点信任值对蚁群算法的信息素启发函数,状态转移函数和信息素的更新函数进行优化,使寻径蚂蚁能够快速建立从源节点至汇聚节点的路径,提高数据包传递率,均衡节点能耗。仿真结果表明,提出的ACES路由有效地延长了网络寿命,并提高了数据包传递率。展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11574115 and 11704146)
文摘We theoretically investigate the excited state intramolecular proton transfer(ESIPT) behavior of the novel fluorophore bis-imine derivative molecule HNP which was designed based on the intersection of 1-(hydrazonomethyl)-naphthalene-2-ol and 1-pyrenecarboxaldehyde. Especially, the density functional theory(DFT) and time-dependent density functional theory(TDDFT) methods for HNP monomer are introduced. Moreover, the "our own n-layered integrated molecular orbital and molecular mechanics"(ONIOM) method(TDDFT:universal force field(UFF)) is used to reveal the aggregation-induced emission(AIE) effect on the ESIPT process for HNP in crystal. Our results confirm that the ESIPT process happens upon the photoexcitation for the HNP monomer and HNP in crystal, which is distinctly monitored by the optimized geometric structures and the potential energy curves. In addition, the results of potential energy curves reveal that the ESIPT process in HNP will be promoted by the AIE effect. Furthermore, the highest occupied molecular orbital(HOMO) and lowest unoccupied molecular orbital(LUMO) for the HNP monomer and HNP in crystal have been calculated. The calculation demonstrates that the electron density decrease of proton donor caused by excitation promotes the ESIPT process. In addition, we find that the variation of atomic dipole moment corrected Hirshfeld population(ADCH) charge for proton acceptor induced by the AIE effect facilitates the ESIPT process. The results will be expected to deepen the understanding of ESIPT dynamics for luminophore under the AIE effect and provide insight into future design of high-efficient AIE compounds.
文摘针对无线传感网络(Wireless Sensor Networks,WSNs)路由能耗及安全问题,提出基于蚁群算法的能耗均衡的安全路由(Ant Colony based Energy Balancing Secure,ACES)。ACES路由利用蚁群算法搜索从源节点至汇聚节点的路径,并利用节点的剩余能量,离汇聚节点距离以及节点信任值对蚁群算法的信息素启发函数,状态转移函数和信息素的更新函数进行优化,使寻径蚂蚁能够快速建立从源节点至汇聚节点的路径,提高数据包传递率,均衡节点能耗。仿真结果表明,提出的ACES路由有效地延长了网络寿命,并提高了数据包传递率。
