This study presents the deduction of time domain mathematical equations to simulate the curve of the charging process of a symmetrical electrochemical supercapacitor with activated carbon electrodes fed by a source of...This study presents the deduction of time domain mathematical equations to simulate the curve of the charging process of a symmetrical electrochemical supercapacitor with activated carbon electrodes fed by a source of constant electric potential in time ε and the curve of the discharge process through two fixed resistors. The first resistor R<sub>Co</sub> is a control that aims to prevent sudden variations in the intensity of the electric current i<sub>1</sub>(t) present at the terminals of the electrochemical supercapacitor at the beginning of the charging process. The second resistor is the internal resistance R<sub>A</sub> of the ammeter used in the calculation of the intensity of the electric current i<sub>1</sub>(t) over time in the charging and discharging processes. The mathematical equations generated were based on a 2R(C + kU<sub>C</sub>(t)) electrical circuit model and allowed to simulate the effects of the potential-dependent capacitance (kU<sub>C</sub>(t)) on the charge and discharge curves and hence on the calculated values of the fixed capacitance C, the equivalent series resistance (ESR), the equivalent parallel resistance (EPR) and the electrical potential dependent capacitance index k.展开更多
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
文摘This study presents the deduction of time domain mathematical equations to simulate the curve of the charging process of a symmetrical electrochemical supercapacitor with activated carbon electrodes fed by a source of constant electric potential in time ε and the curve of the discharge process through two fixed resistors. The first resistor R<sub>Co</sub> is a control that aims to prevent sudden variations in the intensity of the electric current i<sub>1</sub>(t) present at the terminals of the electrochemical supercapacitor at the beginning of the charging process. The second resistor is the internal resistance R<sub>A</sub> of the ammeter used in the calculation of the intensity of the electric current i<sub>1</sub>(t) over time in the charging and discharging processes. The mathematical equations generated were based on a 2R(C + kU<sub>C</sub>(t)) electrical circuit model and allowed to simulate the effects of the potential-dependent capacitance (kU<sub>C</sub>(t)) on the charge and discharge curves and hence on the calculated values of the fixed capacitance C, the equivalent series resistance (ESR), the equivalent parallel resistance (EPR) and the electrical potential dependent capacitance index k.
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.
