In this paper molecular dynamics simulations are performed to study the accumulation behaviour of N2 and H2 at water/graphite interface under ambient temperature and pressure. It finds that both N2 and H2 molecules can accumulate at the interface and form one of two states according to the ratio of gas molecules number to square of graphite surface from our simulation results： gas films （pancake-like） for a larger ratio and nanobubbles for a smaller ratio. In addition, we discuss the stabilities of nanobubbles at different environment temperatures. Surprisingly, it is found that the density of both kinds of gas states can be greatly increased, even comparable with that of the liquid N2 and liquid H2. The present results are expected to be helpful for the understanding of the stable existence of gas film （pancake-like） and nanobubbles.
As predicted by classical macroscopic theory, the lifetime for nanoscale gas bub-bles is extremely short. However, stable gas nanobubbles have been experimen-tally observed in recent years. In this report, we theoretically show that, if the inner density of gas bubbles is sufficiently high, the lifetime of nanobubbles can increase by at least 4 orders of magnitude, and even approaches the timescale for experi-mental observations.
We use Monte Carlo simulation to calculate the distributions of particles under adsorption force near planar and cylindrical surfaces, respectively. Both hard sphere interaction and repulsive Yukawa （screened coulomb） interaction are employed in our simulations. We study the influence of the inter-particle potentials. The difference between the MC simulation results and the analytical results of ideal gas model shows that the interaction between particles plays an important role in the density distribution under external fields. Moreover, the 2-dimensional constructions of particles close to the surface are studied and show relations of the interaction between particles. These results may indicate us how to improve the methods of building nanoparticle coatings and nano-scale patterns.
