高密度氢的从头计算分子动力学模拟

运用从头计算分子动力学方法模拟研究了两种密度 (rs=0 .6 2、1.2 4)下的高密度氢 ,确定了切断能与总能量的关系 ,并给出了离子和电子的互作用随距离的变化关系 ,最后得出当rs 不大于 0 .6 2时高密度氢表现为等离子体相 .

Pressure Effects on Spectra of Tunable Laser Crystal GSGG： Cr^3＋ IV： Pressure—Induced Shifts of R1 Line, R2 Line, and U Band at 300 K

By means of both a theory for pressure-induced shifts (PS) of energy spectra and a theory for shifts of energy spectra due to electron-phonon interaction (EPI), the 'pure electronic' PS and the PS due to EPI of R1 line, R2 line, and U band of GSGG:Cr3+ at 300 K have been calculated, respectively. The calculated results are in good agreement with all the experimental data. Their physical origins have also been explained. It is found that the mixing-degree of and base-wavefunctions in the wavefunctions of R1 level of GSGG:Cr3+ at 300 K is remarkable under normal pressure, and the mixing-degree rapidly decreases with increasing pressure. The change of the mixing-degree with pressure plays a key role not only for the 'pure electronic' PS of R1 line and R2 line but also the PS of R1 line and R2 line due to EPI. The pressure-dependent behaviors of the 'pure electronic' PS of R1 line (or R2 line) and the PS of R1 line (or R2 line) due to EPI are quite different. It is the combined effect of them that gives rise to the total PS of R1 line (or R2 line). In the range of about 15 kbar ~ 45 kbar, the mergence and/or order-reversal between levels and levels take place, which cause the fluctuation of the rate of PS for with pressure. At 300 K, both the temperature-dependent contribution to R1 line (or R2 line or U band) from EPI and the temperature-independent one are important.

Fabricating low-temperature-tolerant and durable Zn-ion capacitors via modulation of co-solvent molecular interaction and cation solvation

Aqueous Zn-based energy-storage devices have aroused much interest in recent years.However,uncontrollable dendrite growth in the Zn anode significantly limits their cycle life.Moreover,the poor low-temperature performance arising from the freezing of aqueous electrolytes at sub-zero temperatures restricts their practical applications in cold regions.Here,we fabricated low-temperature-tolerant and durable Zn-ion hybrid supercapacitors(ZHSCs)via modulating a co-solvent water/ethylene glycol electrolyte.The interaction of intermolecular hydrogen bonds between water and ethylene glycol as well as cation solvation was systematically investigated by tuning the co-solvent composition.The results illustrate that the ZnSO_(4)/water/ethylene glycol(65%)electrolyte possesses high ionic conductivity at low temperatures and effectively prevents the dendrite formation of the Zn anode.The as-fabricated ZHSCs exhibit long-term cyclability and are capable of working at sub-zero temperatures as low as -40℃.The present ZHSCs are anti-freezing and cost-effective,which may find new applications in the fields of next-generation electrochemical energy storage devices.

The effect of cation size(H^+, Li^+, Na^+, and K^+) on McLafferty-type rearrangement of even-electron ions in mass spectrometry

Protonation and alkali-metal cation adduction are the most important ionization processes in soft-ionization mass spectrometry.Studies on the fragmentation mechanism of protonated and alkali-metal-cationized compounds in tandem mass spectrometry are essential and helpful for structural analysis.In some cases,it was often observed that a compound attached by different alkali-metal cations(or proton)exhibits similar fragmentation patterns but the relative abundances of product ions are different.This difference was considered to derive from the different electrostatic interactions of alkali-metal cations(or the bonded effect of proton)with the analyte.The alkali-metal cation with a smaller ionic radius shows stronger electrostatic interaction with the molecule because of its higher charge density.In addition,the bonded effect of the proton is stronger than the electrostatic interaction of the alkali-metal cation.In the present study,which used McLafferty-type rearrangements of even-electron ions([M+Cat]+,Cat=H,Li,Na,K)as model reactions,the effect of cation size in mass spectrometric fragmentation reactions is highlighted.These considerations were also successfully applied to interpret the similar but distinct fragmentation behavior of proton and alkali-metal cation adducts of a synthetic compound(2-(acetamido(phenyl)methyl)-3-oxobutanoate)and a drug(entecavir).

High-performance of sodium carboxylate-derived materials for electrochemical energy storage

Four types of sustainable sodium carboxylate- derived materials are investigated as novel electrodes with high performance for lithium-ion batteries. Benefiting from the porous morphology provided by their intermolecular in- teractions, increasing capacity, excellent cycle stability and superior rate performance are observed for the sodium car- boxylate-derived materials. The sodium oxalate （SO） electro- des displayed an increasing discharging capacity at a current density of 50 mA g-1 with maximum values of 242.9 mA h g-1 for SO-631 and 373.9 mA h g-1 for SO-541 during the 100th cycle. In addition, the SO-541, SC-541 （sodium citrate）, ST- 541 （sodium tartrate） and SP-541 （sodium pyromellitate） electrode materials displayed high initial capacities of 619.6-392.3, 403.7 and 278.1 mA h g-1, respectively, with capacity retentions of 179%, 148%, 173% and 108%, respectively, after 200 cycles at 50 mA g-1. Even at a high current density of 2,000 mA g-1, the capacities remain 157.6, 131.3, 146.6 and 137.0mAhg-1, respectively. With these superior electro- chemical properties, the sodium carboxylate-derived materials could be considered as promising organic electrode materials for large-scale sustainable lithium-ion batteries.