A hybrid method of continuum and particle dynamics is developed for micro-and nano-fluidics, where fluids are described by a molecular dynamics (MD) in one domain and by the Navier-Stokes (NS) equations in another domain. In order to ensure the continuity of momentum flux, the continuum and molecular dynamics in the overlap domain are coupled through a constrained particle dynamics. The constrained particle dynamics is constructed with a virtual damping force and a virtual added mass force. The sudden-start Couette flows with either non-slip or slip boundary condition are used to test the hybrid method. It is shown that the results obtained are quantitatively in agreement with the analytical solutions under the non-slip boundary conditions and the full MD simulations under the slip boundary conditions.

We introduced a generalized lattice-spring lattice-Boltzmann model (GLLM) for numerical simulation of flexible bodies in fluids. Validation of GLLM is conducted by comparing our results with existing theoretical and experimental results. Swimming of a flexible filament driven by its header with a harmonic function is simulated at Reynolds numbers ranged 0.15-5.1. The wave patterns of the filament are consistent with the theory of elastohydrodynamics at low Reynolds number and the wave wriggles increase as the Reynolds number increases. Intensity of vortices and propulsive force increases as Reynolds number increases. a r t i c l e i n f o

In the present work, zirconium-doped metal oxide of TiO 2 (Zr N ) was synthesized and functionalized with different amount of tetraethylenepentamine (TEPA). The physical properties of the materials were tested using temperatureprogrammed desorption of NH 3 , X-ray diffractometer, X-ray photoelectron spectrometer, scanning electron microscope, transmission electron microscope, energy dispersion spectrum, Inductively coupled plasma atomic emission spectroscopy, Infrared spectrometer, N 2 adsorption-desorption analyzer, energy dispersion spectrum and thermogravimetric analyzer. Zr species has a positive effect on the enhancement of the thermal stability and amine utilization. After the introduction of Zr, the decomposition temperature of TEPA is improved to 180℃. Over TEPA decorated adsorbents, physical adsorption and chemical adsorption occurs simultaneously. When the adsorption time is 75℃, CO 2 flow rate is 20 mL/min, the adsorbent of TEPA(40)/TiO 2 (Zr 0.1 ) exhibit a remarkable amine utilization of 83.5%.

a b s t r a c tWe demonstrate that a lattice-Boltzmann lattice-spring method can be used to simulate a dynamic behavior of a suspension of a large number of flexible fibers in finite Reynolds number flows. In the method, lattice-Boltzmann equation is adopted to simulate fluid velocity and vorticity while lattice-spring model with three-body forces can be employed to model the bending deformation of solid bodies. In order to realize the non-slip boundary condition, a forcing term is simply calculated by using the Newtonian second law and imposed with an immersed boundary scheme. The method is validated by comparing the present results with experiments and existing theories and methods. Subsequently, the method is applied to simulate a dynamic process of flexible fibers settling on a static or moving screen/wire net while a fiber mat is simultaneously built over the screen and resists fluid flowing. The number of fibers, fiber density and flexibility, and ratio of the relative velocity of the screen/wire to fluid can be systematically varied at different levels. Their influences on drainage rate are computed and evaluated.