Decouple charge transfer reactions in the Li-ion battery

In the development of Li-ion batteries(LIBs)with high energy/power density,long cycle-life,fast charging,and high safety,an insight into charge transfer reactions is required.Although electrochemical impedance spectroscopy(EIS)is regarded as a powerful diagnosis tool,it is not a direct but an indirect measurement.With respect to this,some critical questions need to be answered:(i)why EIS can reflect the kinetics of charge transfer reactions;(ii)what the inherent logical relationship between impedance models under different physical scenes is;(iii)how charge transfer reactions compete with each other at multiple scales.This work aims at answering these questions via developing a theory framework so as to mitigate the blindness and uncertainty in unveiling charge transfer reactions in LIBs.To systematically answer the above questions,this article is organized into a three-in-one(review,tutorial,and research)type and the following contributions are made:(i)a brief review is given for impedance model development of the LIBs over the past half century;(ii)an open source code toolbox is developed based on the unified impedance model;(iii)the competive mechanisms of charge transfer reactions are unveiled based on the developed EIS-Toolbox@LIB.This work not only clarifies theoretical fundamentals,but also provides an easy-to-use open source code for EIS-Toolbox@LIB to optimize fast charge/discharge,mitigate cycle aging,and improve energy/power density.

Production of neutron-rich actinide isotopes in isobaric collisions via multinucleon transfer reactions

We systematically calculated the multinucleon transfer reactions of ^(208)Os,^(208)Pt,^(208)Hg,^(208)Pb,^(208)Po,^(208)Rn,^(208)Ra,and ^(132,136) Xe when bombarded on ^(232) Th and ^(248) Cm at Coulomb barrier energies within the dinuclear system model.These results are in good agreement with the available experimental data.The influence of Coulomb and shell effects on actinide production in these reactions has been rigorously studied.We calculated and analyzed the potential energy surface (PES) and total kinetic energy (TKE) mass distributions for the reactions involving ^(208)Hg,^(208)Pb,and ^(208) Po with ^(248) Cm and ^(232)Th.The PES and TKE spectra shed light on the fragment formation mechanisms in multinucleon transfer reactions,with clear indications of isospin and shell effects.The production cross sections for multinucleon transfer products show a strong dependence on isobar projectiles with a mass number A=208.Isobar projectiles with high N/Z ratios are advantageous for generating neutron-rich target-like fragments.Conversely,products induced by isobar projectiles with larger charge numbers tend to shift toward proton-rich regions.The intertwining of the Coulomb potential and shell effect is evident in the production cross sections of actinide isotopes.Drawing from reactions induced by radioactive projectiles,we anticipate the discovery of several new actinide isotopes near the nuclear drip lines,extending our reach into the superheavy nuclei domain.

Experimental study of intruder components in light neutron-rich nuclei via single-nucleon transfer reaction

With the development of radioactive beam facilities,studies concerning the shell evolution of unstable nuclei have recently gained prominence.Intruder components,particularly s-wave intrusion,in the low-lying states of light neutron-rich nuclei near N=8 are of importance in the study of shell evolution.The use of single-nucleon transfer reactions in inverse kinematics has been a sensitive tool that can be used to quantitatively investigate the single-particle orbital component of selectively populated states.The spin-parity,spectroscopic factor(or single-particle strength),and effective singleparticle energy can all be extracted from such reactions.These observables are often useful to explain the nature of shell evolution,and to constrain,check,and test the parameters used in nuclear structure models.In this article,the experimental studies of the intruder components in lowlying states of neutron-rich nuclei of He,Li,Be,B,and C isotopes using various single-nucleon transfer reactions are reviewed.The focus is laid on the precise determination of the intruder s-wave strength in low-lying states.

Determination of the Astrophysical S(E) Factors or Rates for Radiative Capture Reaction with One Nucleon Transfer Reaction

The radiative capture reaction plays an important role in nuclear astrophysics. We have indirectly measured the astrophysical S（E） factors for some proton capture reactions and reaction rates for several neutron capture reactions with one nucleon transfer reactions at HI-13 tandem accelerator in recent years. Some of them are compiled into IAEA EXFOR database and JINA REACLIB project, and used in the network calculations of Big Bang nucleosynthesis and type-I X-ray bursts.

Electron Transfer Reaction Between Desoxyadenosine and Triplet 2-Methyl-1,4-naphthaquinone:A Laser Photolysis Study

Introduction Electron transfer oxidation of DNA by triplet artificial photonuclease reveals a bright prospect of its application in biology and medicine. Both molecular orbital calculation and laser experiments have indicated that the homo guanine sequence should be the final localization site of photoexcited hole via long range migration within DNA. However, the direct observation of the produced ion pairs of biomolecules especially the stabilized radical cation DNA or its components is hampered by the overwhelming transient absorption of protonated radical anion of photosensitizers, such as 2-methyl-1,4-naphthaguinonel （MQ）.

Photoinduced Electron Transfer Reaction between Poly-guanylic Acid(5') with Anthraquinone-2-sulfonate

The electron transfer reaction between triplet anthraquinone-2-sulfonate with poly-guanylic acid (5) (poly[G]) in acetonitrile-H2O has been investigated by 248 nm laser flash photolysis. The transient absorption spectra of radical cation of poly[G] and radical anion of anthraqunione-2-sulfonate (AQS) arising from electron transfer reaction has been observed simultaneously for the first time. The formation processes of radical cation of poly[G] and radical anion of anthraquinone-2-sulfonate as well as the decay processes of triplet anthraquinone-2-sulfonate have also been observed, the apparent rate constants for the formation and decay of transient species have been determined. The free energy changes in the process of the electron transfer was also calculated.

New Measurement of Proton Transfer Reactions and Elastic Scattering for ~7Li + ^(13)C at 34 MeV

The 13C（7Li, 6He）laN reaction is measured at E（TLi） = 34 MeV with the Q3D mag- netic spectrometer of HI-13 tandem accelerator. Angular distributions at forward angles for proton transfer to the ground and the first excited states in 14N are obtained. In addition, angular distri- bution for 7Li ＋ 13C elastic scattering is also measured. The optical potential parameters for the entrance and exit channels of the transfer reactions are derived by fitting the 7Li ＋ 13C and 6Li ＋ 14N elastic scattering experimental data, and their angular distributions are well reproduced by the distorted wave Born approximation calculations. A phase shift of about 2° between the calculations and the experiment data has been found in the earlier （TLi, 6He） study, whereas no such phase shift is observed in the present work.

SYNTHESIS AND CARBON TRANSFER REACTIONS OF 12-DIMETHYL-3-ARYLSULFONYL (ARYL=p-TOLYL PHENYL)-△~2-IMIDAZOLINIUM IODIDE

As models of 5, 10-methenyl-tetrahydrofolate coenaymes imidazolinium salts 6a. b were synthesized and their carbon transfer reactions with several types of nucleophiles were studied.

PHOTOINDUCED CHARGE TRANSFER REACTION OF BENZOPHENONE WITH AMINE IN VESICLES

Photoinduced charge transfer reaction of benzophenone(BP) with, mine was carried out in the vesicles of dicetyldimethylammonium bromide (DCDAB) over wide ranges of amine concentration (0. 01～4. 0M). Linear plots of φ^(-1) vs. [TEA]^(-1) at low concentration of amine (<0.02M) and Φ^(-1) vs. [TEA]^(-2) at high concentration were obtained. Kinetic data demonstrate that the electron transfer is promoted significantly by DCDAB vesicles and proton transfer becomes more efficient at high Rmlne concentrations, leading to a decrease of Kd/Kr and increase of Kh/Ke. The kinetic expressions of photoreaction of BP bound to DCDAB bilayer are developed.

Nonequilibrium Solvent Free Energy Curve from Molecular Theory in Electron Transfer Reaction

The microscopic moleeular theory for electron transfer in a model solvent ishahr developed. The nonlinear response of the solvent molecules is be computedquanitatively in a new way. Adopting computer simulation daa and choosingappropriate reaction coordinae, a reasonable free energy dinram is constructed and thercorganhaion energy for the product state is calculated.

Computational Investigation of the Substituent Effect on the Intramolecular Proton Transfer Reaction of 3-Hydroxytropolone

The effects of substituent type and position on the proton transfer reaction of 3-hydroxytropolone(3-OHTRN) have been investigated theoretically by using density functional theory at the level of B3LYP/ 6-31+G** method. The influence of solvent on the proton transfer reactions of substituted 3-OHTRN has been examined using the self-consistent isodensity polarized continuum model(SCI-PCM) in water. As a result, while the proton transfer reaction is kinetically the easiest by substitution on position 3 of-NH2 group in the gas phase, it is kinetically the easiest by substitution on position 5 of the same group in water. In addition, these reactions are either kinetically or thermodynamically easier in the gas phase than that in water, except the reaction of structure with-NH2 group at position 6.

THE CALCULATION OF RATE CONSTANT OF ELECTRON TRANSFER REACTION AT ELECTRODES

After the electron transfers from the metal electrode to the Fe3+(H2O)(6) ion, the free energy of activation of this electron transfer reaction is calculated, then using the transition probability which is calculated by the perturbed degeneration theory and the Fermi golden rule,, the rate constant is gotten. Compared with the experimental results, it is satisfactory.

CHRONOABSORPTOMETRY FOR THE DETERMINATION OF KINETIC PARAMETERS OF ELECTRON TRANSFER REACTIONS USING LONG-OPTICAL-PATH ELECTROCHEMICAL CELL

A single potential step chronoabsorptometric method for the determination of ki- netic parameters of simple quasi-reversible reactions is described.It is verified by determining the kinetic parameters for the electroreduction of ferricyanide.A long-optical-path electro- chemical cell with a plug-in electrode is used.The thickness of solution layer is 0.55 mm

Determination of the Astrophysically Relevant ~6Li(n,γ)~7Li Cross Sections from the ~7Li(~6Li,~7Li)~6Li Elastic-Transfer Reaction

Angular distributions for the 7^Li（6^Li, 7^Li）6^Li elastic-transfer reaction have been measured with the Q3D magnetic spectrograph at the HI-13 tandem accelerator of Beijing, China. The neutron spectroscopic factors of 7^Li are derived by comparing the calculated differential cross sections, which are obtained through the distorted-wave Born approximation （DWBA） calculation, to the experimental data. And these spectroscopic factors are then used to deduce the direct capture cross sections in 6^Li（n, γ）TLi at energies of astrophysical relevance.

Nuclear dynamics in multinucleon transfer reactions near Coulomb barrier energies

The mechanism of multinucleon transfer reactions has been investigated within the dinuclear system model, in which the sequential nucleon transfer is described by solving a set of microscopically derived master equations. The transfer dynamics in the reaction of^(136)Xe+^(208)Pb near Coulomb barrier energies is thoroughly analyzed. It is found that the total kinetic energies of primary fragments are dissipated from the relative motion energy of two touching nuclei and exhibit a symmetric distribution along the fragment mass. The angular distribution of the projectile-like fragments moves forward with increasing beam energy. However, the target-like fragments exhibit an opposite trend. The shell effect is pronounced due to the fragment yields in multinucleon transfer reactions.

Production of heavy neutron-rich nuclei with radioactive beams in multinucleon transfer reactions

The production mechanism of heavy neutronrich nuclei is investigated by using the multinucleon transfer reactions of ^(136;148)Xe+^(208)Pb and ^(238)U+^(208)Pb in the framework of a dinuclear system model. The evaporation residual cross sections of target-like fragments are studied with the reaction system ^(148)Xe+^(208)Pb at near barrier energies. The results show that the final isotopic production cross sections in the neutron-deficient side are very sensitive to incident energy while it is not sensitive in the neutron-rich side. Comparing the isotopic production cross sections for the reactions of ^(208)Pb bombarded with stable and radioactive projectiles, we find that neutron-rich radioactive beams can significantly increase the production cross sections of heavy neutron-rich nuclei.

Oxygen Atom Transfer Reaction of Manganese-oxo Corrole toward Dimethyl Sulfide: a Density Functional Study

The effects of axial ligand on the oxygen atom transfer(OAT)reaction from 5,10,15-tris(pentafluorophenyl)corrole((tpfc)MnVO)to dimethyl sulfide(DMS)have been investigated by density functional theory(DFT)calculations.Imidazole(Im),4-methylimidazole(4-MI)and pyridine(Py)were selected as the axial ligands.The results revealed that the axial ligand can form coordinate bond with(tpfc)MnVO in the transition state(TS)of the OAT reaction.The axial coordination favored charge transferring from(tpfc)MnVO to DMS,and weakened the Mn≡O bond in both singlet and triplet states.Furthermore,axial coordination can reduce the energy barrier of neutral(tpfc)MnVO from 23.62 kJ·mol^-1 to less than 3 kJ·mol^-1 in the triplet state,which is significantly lower than in the singlet state.This makes(tpfc)MnVO tend to direct the OAT reaction via triplet state pathway.On the other hand,the energy barriers of[(tpfc)MnVIO]+species from disproportionation pathway increased from 1.26 to 33.95 kJ·mol^-1 in a doublet state.This suggests axial ligands were conducive for direct(tpfc)MnVO OAT reaction pathway.

Mass Measurement of ^(168)Dy by Heavy Ion Transfer Reaction

The mass of 168Dy is measured for the first time,using the two-proton pick-up reaction 170Er(18O,20Ne)at an 18O energy of 104 MeV.The products of the reaction are detected at the focal plane ofthe Q3D spectrometer.The mass excess of 168Dy is found to be -58.56±0.14 MeV.