Molecular dynamics-based prediction of boundary slip of fluids in nanochannels

Computational modeling and simulation can provide an effective predictive capability for flow properties of the confined fluids in micro/nanoscales. In this paper, considering the boundary slip at the fluid–solid interface, the motion property of fluids confined in parallel-plate nanochannels are investigated to couple the atomistic regime to continuum. The corrected second-order slip boundary condition is used to solve the Navier–Stokes equations for confined fluids. Molecular dynamics simulations for Poiseuille flows are performed to study the influences of the strength of the solid–fluid coupling, the fluid temperature, and the density of the solid wall on the velocity slip at the fluid boundary. For weak solid–fluid coupling strength, high temperature of the confined fluid and high density of the solid wall, the large velocity slip at the fluid boundary can be obviously observed. The effectiveness of the corrected second-order slip boundary condition is demonstrated by comparing the velocity profiles of Poiseuille flows from MD simulations with that from continuum.     

Nanoconfinement induced anomalous water diffusion inside carbon nanotubes

The diffusion mechanism and coefficient of water confined in carbon nanotubes (CNTs) of diameter ranging from 8 to 54 ? are studied by molecular dynamics simulations. It is found that the motions of water molecules inside the CNTs of diameter smaller than 12.2 ? follow a two-stage diffusion mechanism. Initially, the water diffusion exhibits a long-time super- or sub-diffusion mechanism, and thereafter it transits to the single-file type inside the (6, 6) CNT and shifts to the Fickian type inside the larger CNTs. As for the CNTs of diameter larger than 12.2 ?, the diffusion of the confined water occurs through the Fickian mechanism, which is identical to that of the bulk water. The simulation results further reveal that the diffusion coefficient of the confined water is non-monotonically dependent on the diameter, which can be ascribed to the double-edged effect of CNTs, i.e., the surface effect and the size effect.     

SEM in-situ investigation on fatigue cracking behavior of P/M Rene95 alloy with surface inclusions

The low-cycle fatigue behavior of powder metallurgy Rene95 alloy containing surface inclusions was investigated by in-situ observation with scanning electron microscopy （SEM）. The process of fatigue crack initiation and early stage of propagation behavior indicates that fatigue crack mainly occurs at the interface between the inclusion and the matrix. The effect of inclusion on the fatigue crack initiation and the early stage of crack growth was very obvious. The fatigue crack growth path in the matrix is similar to the shape of inclusion made on the basis of fatigue fracture image analysis. The empiric relation between the surface and inside crack growth length, near a surface inclusion, can be expressed. Therefore, the fatigue crack growth rate or life of P/M Rene95 alloy including the inclusions can be evaluated on the basis of the measurable surface crack length parameter. In addition, the effect of two inclusions on the fatigue crack initiation behavior was investigated by the in-situ observation with SEM.     

A real-time probabilistic channel flood-forecasting model based on the Bayesian particle filter approach

Reliable real-time probabilistic flood forecasting is critical for effective water management and flood protection all over the world. In this study, we develop a real-time probabilistic channel flood-forecasting model by combining a channel hydraulic model with the Bayesian particle filter approach. The new model is tested in the upstream river reach of Three Gorges Dam (TGD) on the Yangtze River, China. Stage observations at seven hydrological stations are used simultaneously to adjust the Manning's roughness coefficients and to update discharges and stages along the river reach to attain reliable probabilistic flood forecasting. The synthetic experiments are applied to demonstrate the new model's correction and forecasting performances. The real-world experiments show that the new model can make accurate flood forecasting as well as derive reliable intervals for different confidence levels. The new probabilistic flood forecasting model not only outperforms the existing deterministic channel flood-forecasting models in accuracy, but also provides a more robust tool with which to incorporate uncertainty into flood-control efforts.     

The formation of graphene–titania hybrid films and their resistance change under ultraviolet irradiation

We report the fabrication of hybrid films of graphene and monolayer titania using a simple electrostatic self-assembly method. Ultraviolet (UV) responses of the hybrid films based on the graphene–titania structure were investigated. We observed that the resistance of the graphene–titania hybrid increased exponentially with UV irradiation time and decreased exponentially when UV was turned off. Time constants of the order of hundreds of seconds were identified and found to be sensitive to the gas environment of graphene. The UV response as well as the time constant is tunable by varying the number of titania layers. Our results confirmed that UV irradiation played a significant role in the resistance modulation of graphene as well as graphene–titania hybrid films.