Henan University of Technology

About: Henan University of Technology is a education organization based out in Zhengzhou, China. It is known for research contribution in the topics: Catalysis & Starch. The organization has 7648 authors who have published 6503 publications receiving 73067 citations. The organization is also known as: Hénán Gōngyè Dàxué.

Simulating Electron Dynamics in Polarizable Environments.

Abstract: We propose a methodology for simulating attosecond electron dynamics in large molecular systems. Our approach is based on the combination of real time time-dependent-density-functional theory (RT-TDDFT) and polarizable Molecular Mechanics (MMpol) with the point-charge-dipole model of electrostatic induction. We implemented this methodology in the software deMon2k that relies heavily on auxiliary fitted densities. In the context of RT-TDDFT/MMpol simulations, fitted densities allow the cost of the calculations to be reduced drastically on three fronts: (i) the Kohn–Sham potential, (ii) the electric field created by the (fluctuating) electron cloud which is needed in the QM/MM interaction, and (iii) the analysis of the fluctuating electron density on-the-fly. We determine conditions under which fitted densities can be used without jeopardizing the reliability of the simulations. Very encouraging results are found both for stationary and time-dependent calculations. We report absorption spectra of a dye mole...

Investigation of terahertz Sommerfeld wave propagation along conical metal wire

Abstract: The waveguide properties of a terahertz wave propagating along conical metal wire have been investigated under the framework of the Sommerfeld model. The effects of composed materials, metal wire diameter, and temperature on the waveguide characteristics have been shown and discussed. The numerical calculation agrees well with the experimental results shown by Ji et al., and it predicts that a metal wire waveguide shows better propagation properties at lower temperature. The ratio of energy density contours demonstrate that energy concentration at the end-tip increases with the decreasing of frequency, end-tip diameter, and radial distance from metal wire surface. As the temperature decreases, the local field intensity increases, which may result from the higher conductivity and smaller skin depth of metal at lower temperature. Because the energy density is very sensitive to temperature, the conical metal wire tip can be used to measure the changes of temperature accurately, which may be confirmed by experiment in the future.