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Additional file 1: Table S1. The sequences of primers for respective gene used in this study.

The self-driving of water droplets on textured substrate is momentous for understanding the directional transport of water on biological surface. In this paper, a novel design of monolayer graphene-covered wedge-shaped copper substrate (GWCS) is put forward to realize the directional and ultrafast spontaneous driving of water droplets from the tip of the wedge-shaped substrate to the wide end. The self-driving behaviors of water droplets on GWCS are studied by classical molecular dynamics. The results show that the maximum spontaneous driving velocity of water droplet driven by surface wetting gradient and Young-Laplace pressure gradient can reach 73.8 m/s. The law of energy variation during the whole droplet self-driving on GWCS indicates that there is a competitive relationship between the potential energy of water droplet and the interaction energy between the droplet and GWCS, i.e. the interaction energy between water droplet and GWCS is partially converted into the potential energy of water droplet. The relationship of the maximum displacement of water droplet with the wedge angle, wettability of GWCS and the droplet surface tension is proposed in theory, and the influence of the discontinuous linear increase of the wedge-shaped substrate width on a nanoscale on the self-driving is analyzed and used to explain the little difference between the theoretical and simulation results. Furthermore, a smaller droplet is easier to obtain larger spontaneous driving velocity, and the influence of long-distance decelerating motion of high-speed small droplet on the non-wetting gradient substrate on the droplet displacement law is clarified. Finally, the mechanism of graphene suspended on both sides of the wedge-shaped copper structure to enhance the droplet transport efficiency is determined. The results will have theoretical significance in designing the functional texture surface covered by monolayer graphene to realize droplet self-driving.

Because of the high water flux and excellent ion rejection, the pores graphene is considered as a promising candidate material for fabricating the membranes in reverse osmosis (RO) process. Unfortunately, water molecules cannot pass through the perfect graphene, and how to effectively create a large number of nanopores with controllable size remains a challenge, which seriously prevents the practical application and development of graphene membrane for desalination. Recently, the emergence of pillared graphene (PGN) might open a new way for designing the graphene-based membranes, which can compensate for the deficiency of porous graphene membrane. The PGN has been extensively studied in gas storage and separation, and its RO characteristics and mechanism still remain unclear because the limitation of large area preparation in desalination. In this paper, the RO process of seawater through PGN membranes is investigated by molecular dynamics simulations, and the influences of the pressure within feed solution, temperature and the shearing of membrane on the desalination properties are considered. It is found that the water flux increases linearly with the pressure within feed solution increasing, and the PGN membrane with nanopore diameter of 0.8 nm can conduct water molecules but completely rejects high-concentration ions. As the diameter of nanopores increases to 1.2 nm, the rise of temperature can increase the permeability of water molecules, whereas the salt rejection is not appreciably sensitive to the temperature. Particularly, the shearing membrane can improve the salt rejection and hinder the water molecules from permeating at the same time. The designed PGN membrane exhibits excellent performance of water purification, and the ultrahigh water flux obtained in this work reaches 56.15 L·cm–2·day–1·MPa–1 with a salt rejection of 88.9%. Subsequently, the hydrogen bond dynamics is calculated in order to explain the variation of water permeability under different conditions. The result shows that the rise of temperature reduces the stability of hydrogen bonds and leads the water flux to increase, while the increase of shearing speed will enhance the stability of hydrogen bonds and inhibit water seepage. Furthermore, the analysis results of hydrogen bond and ionic hydration structure show that the shear motion on RO membrane will improve the stability of ionic hydration shell, which makes it more difficult for the ions to pass through nanopores by weakening the hydration shell. On the contrary, rising temperature will impair the strength of ionic hydration shell, leading more ions to pass through the RO membrane. The simulation results can provide an in-depth understanding of the desalination performance of PGN membrane under different key conditions, and further demonstrate the promising applications of graphene-based membrane in water desalination.

Graphene-based materials have aroused great interest for their potential applications in water desalination and purification membranes attributed to their ultrathin thickness, high mechanical strength, and anti-foiling properties. Reverse osmosis (RO) technology is currently the most progressive, energy-saving and efficient separation technology by membranes, therefore the new materials with high strength, strong pollution resistance and excellent performance are urgently needed. The ability of porous graphene to serve as a kind of novel advanced RO membrane is due to two major potential strengths of this atomically thin two-dimensional material, i.e., ultrahigh permeability and super selectivity. Thus, the reverse osmotic properties of the porous graphene membranes should be further investigated theoretically. In this paper, classical molecular dynamics method is used to investigate the reverse osmosis characteristics of brine in hydrogenated porous graphene reverse osmosis membrane. The results show that the water permeation rate increases with the driving force, pore size and temperature increasing, for the pore diameter larger than the hydration radius. The ion rejection rate decreases with the driving force and temperature increasing. Interestingly, as the porous graphene moves in the tangential direction to perform a shearing process, the interception rate of the salt ions can be effectively improved and the concentration difference polarization phenomenon can be reduced with the tangential velocity increasing, although the water flux decreases slightly. The influence mechanism of each parameter on permeability and on water flux are explored by analyzing the hydrogen bond distribution, the ionic hydration in feed solution, and the energy barrier of the water molecules in penetrating process. In order to further evaluate the effects of various parameter changes on the benefits of reverse osmosis membranes, both the selectivity and permeability are calculated to evaluate the tradeoff between permeability and selectivity, indicating that the increase of the pore diameter can obtain both high permeability and selectivity under the shearing circumstance of the membrane. The research results in this paper will provide a theoretical understanding of porous graphene-based desalination membrane and also may be helpful in designing the shearing graphene-based water filtration devices.