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Time-Dependent Stokes Shift from Solvent Dielectric Relaxation

Chinese Journal of Chemical Physics 2010年第3期23卷 297-302,I0001页

作者：许婧王全德朱权傅克祥何福城李象远四川大学化学学院成都610064 四川大学化学工程学院成都610065

The Stokes shift response function, which is related to the time dependent solvation energy, is calculated with the dielectric response function and a novel expression of nonequilibrium solvation energy. In the derivation, relationship between the polarization and the dielectric response function is used. With the dipole-in-a-sphere model applied to the system coumarin 343 and water as the solvent, encouraging agreement with the experimental data from Jimenez et al. is obtained [Nature 369, 471 （1994）].

关键词： Stokes shift solvation energy Characteristic time

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A high-capacity viologen-based anolyte for high energy density neutral pH aqueous redox-flow batteries

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Journal of energy Chemistry 2023年第3期78卷 222-231,I0007页

作者： Anubhav Kumar Bijay P.Tripathi Department of Materials Science and Engineering Indian Institute of Technology DelhiHauz KhasNew Delhi 110016India

Redox-ﬂow batteries(RFBs)are a promising energy storage technology with remarkable scalability and safety for storing vast amounts of renewable energy and mitigating outputﬂuctuations of renewable power *** demonstrate a neutral pH aqueous RFB using a custom-designed 1’,1’’’,1’’’’’-(benzene-1,3,5-triyltris(methylene))tris(1-(3-(trimethyl ammonio)propyl)-[4’’,4’’’-bipyridine]-1,1’-diium)nonachloride(BTTMPB)as a 3 e-storage *** custom design with the high polarization in charge density has led to the excellent water solubility of 4.0 M in H_(2)O(321.6 A h L^(-1))and 2.4 M in 2.0 M NaCl(192.9 A h L^(-1)).The density functional theory(DFT)calculations and electrochemical experiments have shown 3 e-storage response of BTTMPB with a diffusion coefﬁcient of 3.1×10^(-6)cm^(2) s^(-1)and rate con-stant of 1.6×10^(-2)cm s^(-1) for theﬁrst reduction *** synthesized anolyte was paired with(Ferrocenylmethyl)trimethylammonium chloride(FcNCl)as catholyte enabling a 0.92 V aqueous RFB with 125.9 W h L^(-1)theoretical energy *** aqueous RFB has an excellent cycling performance from 10-30 m A cm^(-2),energy efﬁciency up to 80%,capacity retention of 99.96%per cycle at 20 m A cm^(-2),and a high demonstrated energy density of 29.1 W h L^(-1).

关键词： energy storage Aqueous redox-ﬂow battery Redox-active organic material Viologen derivative solvation energy

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Theoretical Researches on the Self-assembly System of Ciprofloxacin Imprinted Polymers

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Chinese Journal of Structural Chemistry 2013年第8期32卷 1204-1210页

作者：孙佳妮刘俊渤唐珊珊靳瑞发 College of Resource and Environmental Science Jilin Agricultural University College of Chemistry and Chemical Engineering Chifeng University

A molecular modeling approach was used to elucidate template-monomer interaction and the effect of solvent on the recognition of molecularly imprinted polymers （MIPs）. Ciprofloxacin （CIP） was taken as the template molecule. The methacrylic acid （MAA）, 4-vinyl pyridine （4-Vpy）, acrylamide （AAM）, and 2-（trifluoromethyl） acrylic acid （TFMAA） were taken as the functional monomers, respectively. Density functional theory （DFT） at the LC-WPBE/6-31g（d,p） level has been adopted to investigate the geometry optimization. The NBO charge and the binding energies of CIP with the monomers were carried out. The molecular imprinting mechanism of CIP and the monomers as well as the influence of solvent was also discussed. Results indicate that CIP and the monomers are matchable in steric structure and chemical groups lead to ordered compounds. The interaction between CIP and TFMAA is the strongest, and when the ratio of CIP-TFMA_A is 1：6, the polymer has the lowest energy in toluene. The computational approach has been applied to provide details of interactions between CIP and the monomers. This research will hopefully shed light on the future study of CIP-MIPs.

关键词： ciprofloxacin molecule-imprinted polymer molecularmodeling functional monomer solvation energy

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