Surface of room temperature ionic liquid [bmim][PF6] studied by polarization- and experimental configuration-dependent sum frequency generation vibrational spectroscopy

Understanding and control of the surface properties such as molecular orientations are of great importance in numerous applications of ionic liquids. However, there remain discrepancies among the previous experimental and theoretical studies on the surface orientation and structures of room temperature ionic liquids(RTIL) systems. In this article, the orientation of 1-butyl-3-methylimidazolium([bmin]) cation at the air/liquid interface of a characteristic RTIL, 1-butyl-3-methylimidazolium hexafluorophosphate([bmim][PF6]), was investigated by the sum frequency generation vibrational spectroscopy(SFG-VS). Detailed polarization and experimental configuration analyses of the SFG-VS spectra showed the possibility of a small spectral splitting in the CH3 symmetric stretching region, which can be further attributed to the probable existence of multiple orientations for the interfacial [bmim] cations. In addition, the(N)–CH3 vibrations were absent, ruling out the prediction by several recent molecular dynamics simulations which state that portions of the [bmim] cations orient with a standing-up(N)–CH3 group at the ionic liquid surface. Hence, new realistic theoretical models have to be developed to reflect the complex nature of the ionic liquid surface.     

Understanding defect production in an hcp Zr crystal upon irradiation:An energy landscape perspective

Primary radiation damage in hcp Zr,including both defect production in a single collision cascade and damage buildup through cascade overlap,is investigated using molecular dynamics(MD)simulations from a potential energy landscape(PEL)perspective.It is found that the material’s response to an energetic particle can be understood as a trajectory in the PEL comprising a fast uphill journey and a slow downhill one.High-temperature-induced damage reduction and the difference in the radiation tolerance between metals and semiconductors can be both qualitatively explained by the dynamics of the trajectory associated with the topographic features of the system’s PEL.Additionally,by comparing irradiation and heating under a nearly identical condition,we find that large atomic displacements stemming from the extreme locality of the energy deposition in irradiation events are the key factor leading to radiation damage in a solid.Finally,we discuss the advantages of the PEL perspective and suggest that a combination of the PEL and the traditional crystallographic methods may provide more insights in future work.     

A new strategy for synthesis of branched cyclic peptide by Asn side-chain hydrazide ligation

Here, we report a new strategy for rapid synthesis of branched peptide by side-chain hydrazide ligation at Asn. The hydrazide was converted to thioester at Asn side chain by NaNO₂ and thiol reagent, and sequential ligation with an N-terminus Cys-peptide efficiently afforded the branched peptide. A branched cyclic peptide was successfully synthesized by side-chain ligation with a two-Cys-peptide and formation of a disulfide bond. This approach provides a new way for expeditious synthesis of branched peptides and facilitates the design of neopeptides as functional bio-mimics.     

<Emphasis Type="Italic">FCC/BCC</Emphasis> competition and enhancement of saturation magnetization in nanocrystalline Co-Ni-Fe films

The structure, chemical composition, and magnetic properties of electrochemically deposited nanocrystalline Co-Ni-Fe films were investigated using a number of techniques. A high saturation magnetic induction up to B _s = 21 kG was attained. An enhancement of the saturation magnetization compared to the ideal anticipated one was revealed, which correlated with the nonlinear behavior of the structural phase composition and lattice parameters with the change of the composition. The text was submitted by the authors in English.     

Forecasting call frequency at a financial services call centre

A forecasting model is developed for the number of daily applications for loans at a financial services telephone call centre. The purpose of the forecasts and the associated prediction intervals is to provide effective staffing policies within the call centre. The model building process is constrained by the availability of only 2 years and 7 months of data. The distinctive feature of the data is that demand is driven in the main by advertising. The analysis given focuses on applications stimulated by press advertising. Unlike previous analyses of broadly similar data, where ARIMA models were used, a model with a dynamic level, multiplicative calendar effects and a multiplicative advertising response is developed and shown to be effective.     

Issues in Managing Information Technology

This paper describes three case studies which investigated issues relating to the implementation and management of advanced information technology. The benefits derived from information technology were found to vary from one organization to another. These studies provide further evidence to support earlier research findings that senior management has an important role to play in the effective exploitation of information technology, and that the investment approach taken by an organization has a significant effect on the development of computer-based information systems. The effectiveness of a system depends not only on applying the appropriate technology, but also on how successfully technical and behavioural issues are resolved.     

关于(?)-拟微分核的连续性

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