Strain engineering on graphene towards tunable and reversible hydrogenation

Graphene is the extreme material for molecular sensory and hydrogen storage applications because of its two-dimensional geometry and unique structure-property relationship. In this Letter, hydrogenation of graphene is discussed in the extent of intercoupling between mechanical deformation and electronic configuration. Our first principles calculation reveals that the atomic structures, binding energies, mechanical and electronic properties of graphene are significantly modified by the hydrogenation and applied strain. Under an in-plane strain of 10 %, the binding energies of hydrogen on graphene can be improved by 53.89 % and 23.56 % in the symmetric and anti-symmetric phase respectively. Furthermore the instability of symmetrically bound hydrogen atoms under compression suggests a reversible storage approach of hydrogen. In the anti-symmetric phase, the binding of hydrogen breaks the sp2 characteristic of graphene, which can be partly recovered at tensile strain. A charge density based analysis unveils the underline mechanisms. The results reported here offer a way not only to tune the binding of hydrogen on graphene in a controllable and reversible manner, but also to engineer the properties of graphene through a synergistic control through mechanical loads and hydrogen doping

A Compact Third-order Gas-kinetic Scheme for Compressible Euler and Navier-Stokes Equations

In this paper, a compact third-order gas-kinetic scheme is proposed for the compressible Euler and Navier-Stokes equations. The main reason for the feasibility to develop such a high-order scheme with compact stencil, which involves only neighboring cells, is due to the use of a high-order gas evolution model. Besides the evaluation of the time-dependent flux function across a cell interface, the high-order gas evolution model also provides an accurate time-dependent solution of the flow variables at a cell interface. Therefore, the current scheme not only updates the cell averaged conservative flow variables inside each control volume, but also tracks the flow variables at the cell interface at the next time level. As a result, with both cell averaged and cell interface values the high-order reconstruction in the current scheme can be done compactly. Different from using a weak formulation for high-order accuracy in the Discontinuous Galerkin (DG) method, the current scheme is based on the strong solution, where the flow evolution starting from a piecewise discontinuous high-order initial data is precisely followed. The cell interface time-dependent flow variables can be used for the initial data reconstruction at the beginning of next time step. Even with compact stencil, the current scheme has third-order accuracy in the smooth flow regions, and has favorable shock capturing property in the discontinuous regions. Many test cases are used to validate the current scheme. In comparison with many other high-order schemes, the current method avoids the use of Gaussian points for the flux evaluation along the cell interface and the multi-stage Runge-Kutta time stepping technique.Comment: 27 pages, 38 figure

A Comparative Study of an Asymptotic Preserving Scheme and Unified Gas-kinetic Scheme in Continuum Flow Limit

Asymptotic preserving (AP) schemes are targeting to simulate both continuum and rarefied flows. Many AP schemes have been developed and are capable of capturing the Euler limit in the continuum regime. However, to get accurate Navier-Stokes solutions is still challenging for many AP schemes. In order to distinguish the numerical effects of different AP schemes on the simulation results in the continuum flow limit, an implicit-explicit (IMEX) AP scheme and the unified gas kinetic scheme (UGKS) based on Bhatnagar-Gross-Krook (BGk) kinetic equation will be applied in the flow simulation in both transition and continuum flow regimes. As a benchmark test case, the lid-driven cavity flow is used for the comparison of these two AP schemes. The numerical results show that the UGKS captures the viscous solution accurately. The velocity profiles are very close to the classical benchmark solutions. However, the IMEX AP scheme seems have difficulty to get these solutions. Based on the analysis and the numerical experiments, it is realized that the dissipation of AP schemes in continuum limit is closely related to the numerical treatment of collision and transport of the kinetic equation. Numerically it becomes necessary to couple the convection and collision terms in both flux evaluation at a cell interface and the collision source term treatment inside each control volume