Understanding the hydrogen bonds in protic ionic liquids and their correlations with the relevant st

来源 :第十二届全国量子化学会议 | 被引量 : 0次 | 上传用户:cookid
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
  In this work,a series of molecular dynamics simulations have been carried out to investigate the structure and dynamics properties of protic ionic liquid(IL)ethylammonium nitrate(EAN)at various temperatures.Our simulation results showed that the temperature has a considerable influence on the dynamics properties of EAN rather than its structure properties.Increasing temperature can significantly accelerate the translational and rotrational motions of cations and anions.We found that the ion-pair lifetime of protic EAN can be up to several nanoseconds at 300 K and the corresponding structural relaxation time can reach up to several tens of nanoseconds,which are one order of magnitude greater than the counterparts of aprotic IL [bmim][PF6] in the previous work.[2] Such differences can be attributed to the stronger hydrogen bonds(HBs)between cations and anions in protic ILs.By comparison,we found that both the lifetime and structural relaxation time of HBs in protic EAN are obviously longer than those in aprotic [bmim][PF6],especially for the HB structural relaxation time of protic EAN also up to several nanoseconds at 300 K,which can be comparable with the ion-pair lifetime.Our simulations reveal clearly that the HBs play a more important role in determing the dynamics properties of protic ILs compared to the aprotic ILs.
其他文献
A detailed theoretical study on the thermal decomposition and isomerization of 3-Me-1-heptyl radical at the CBS-QB3,B3LYP,B3PW91 and M06-2X levels of theory is described.The result shows that the pyro
会议
The time-dependent wavepacket diffusive method(1)is extended to investigate the energy relaxation and separation of a hot electron-hole pair in organic aggregates with incorporation of Coulomb interac
会议
Quantum dynamics for the reaction between N(4S)and C2(X1Σ+)leading to the products of C(3P)and CN(X2Σ+)has been investigated on a global potential energy surface of the lowest quartet electronic state
会议
Investigation of the atomic/molecular interactions of cations,anions and water is of great significance in biology,marine chemistry and atmospheric sciences.In the current study,we used salt-water clu
会议
A general method for analyzing the character of singly excited states of aggregates in terms of charge transfer(CT)and neutral excited(NE)configurations is proposed.The method is designed for systems
会议
On the basis of density functional theory and its time-dependent extension,the S0→S1 absorption spectrum of phenanthrene and naphthalene were simulated using the Franck-Condon(FC)approximation includi
会议
Solar power utilization plays an important role in turning energy systems towards sustainability.The dye-sensitized solar cell is the only solar cell that mimics the photosynthesis process in a green
会议
The softness and anisotropy of organic semiconductors offer them unique properties.Recently,solution-sheared thin-films of 6,13-bis(triisopropylsilylethynyl)pentacene(TIPS-P)with nonequilibrium single
会议
Nearly free electron(NFE)states on smooth atomic surfaces in 2D materials are an important kind of electronic states.As states mainly distributed in free space,they can provide ideal transport channel
会议
Chemical bond is a fundamental concept in chemistry to describe the attraction between atoms in substances.Nowadays,an increasing number of chemists have focused on the two-electron/multicenter bond(2
会议