Hyperconjugative Effect on the Electronic Wavefunctions of Ethanol

Hyperconjugation is a basic conception of chemistry. Its straightforward effect is exhibited by the spatial delocalization characteristics of the electron density distributions or wavefunctions. Such effects on the electron wavefunctions of the highest-occupied molecular orbitals (HOMO) of two ethanol conformers are demonstrated with electron momentum spectroscopy together with natural bond orbital analyses, exhibiting the distinctly different symmetries of the HOMO wavefunctions in momentum space.Comment: 3 Figures, 1 Scheme. Submitte

Self-Sustaining Caching Stations: Towards Cost-Effective 5G-Enabled Vehicular Networks

In this article, we investigate the cost-effective 5G-enabled vehicular networks to support emerging vehicular applications, such as autonomous driving, in-car infotainment and location-based road services. To this end, self-sustaining caching stations (SCSs) are introduced to liberate on-road base stations from the constraints of power lines and wired backhauls. Specifically, the cache-enabled SCSs are powered by renewable energy and connected to core networks through wireless backhauls, which can realize "drop-and-play" deployment, green operation, and low-latency services. With SCSs integrated, a 5G-enabled heterogeneous vehicular networking architecture is further proposed, where SCSs are deployed along roadside for traffic offloading while conventional macro base stations (MBSs) provide ubiquitous coverage to vehicles. In addition, a hierarchical network management framework is designed to deal with high dynamics in vehicular traffic and renewable energy, where content caching, energy management and traffic steering are jointly investigated to optimize the service capability of SCSs with balanced power demand and supply in different time scales. Case studies are provided to illustrate SCS deployment and operation designs, and some open research issues are also discussed.Comment: IEEE Communications Magazine, to appea

First principle study of hydrogen behavior in hexagonal tungsten carbide

Understanding the behavior of hydrogen in hexagonal tungsten carbide (WC) is of particular interest for fusion reactor design due to the presence of WC in the divertor of fusion reactors. Therefore, we use first-principles calculations to study the hydrogen behavior in WC. The most stable interstitial site for the hydrogen atom is the projection of the octahedral interstitial site on tungsten basal plane, followed by the site near the projection of the octahedral interstitial site on carbon basal plane. The binding energy between two interstitial hydrogen atoms is negative, suggesting that hydrogen itself is not capable of trapping other hydrogen atoms to form a hydrogen molecule. The calculated results on the interaction between hydrogen and vacancy indicate that the hydrogen atom is energetically trapped by vacancy and the hydrogen molecule can not be formed in mono-vacancy. In addition, the hydrogen atom bound to carbon is only found in tungsten vacancy. We also study the migrations of hydrogen in WC and find that the interstitial hydrogen atom prefers to diffusion along the c axis. Our studies on the hydrogen behavior in WC provide some explanations for the experimental results of the thermal desorption process of energetic hydrogen ion implanted into WC.Comment: 29 pages and 7 figures, submitted to Journal of Nuclear Materials, under revie