Peptide frictions in water nanofilms of various thicknesses on a mica surface are studied via molecular dynamics simulations. We find that the forced lateral motion of the peptide exhibits stick-slip behaviour at low water coverage; in contrast, the smooth gliding motion is observed at higher water coverage. The adsorbed peptide can form direct peptide-surface hydrogen bonds as well as indirect peptide-water-surface hydrogen bonds with the substrate. We propose that the stick-slip phenomenon is attributed to the overall effects of direct and indirect hydrogen bonds formed between the surface and the peptide.
Using molecular dynamics simulations,we show that an asymmetrically shaped nanoparticle in dilute solution possesses a spontaneously curved trajectory within a finite time interval,instead of the generally expected random walk.This unexpected dynamic behavior has a similarity to that of active matters,such as swimming bacteria,cells,or even fish,but is of a different physical origin.The key to the curved trajectory lies in the non-zero resultant force originated from the imbalance of the collision forces acted by surrounding solvent molecules on the asymmetrically shaped nanoparticle during its orientation regulation.Theoretical formulae based on microscopic observations have been derived to describe this non-zero force and the resulting motion of the asymmetrically shaped nanoparticle.
Nan ShengYuSong TuPan GuoRongZheng WanZuoWei WangHaiPing Fang
Using molecular dynamics simulations, we show that free diffusion of a nanoscale particle (molecule) with asymmetric structure critically depends on the orientation in a finite timescale of picoseconds to nanoseconds. In a timescale of ~100 ps, there are ~10% more possibilities for the particle moving along the initial orientation than moving opposite to the orientation; and the diffusion distances of the particle reach ~1 nm. We find that the key to this observation is the orientation-dependence of the damping force to the moving of the nanoscale particle and a finite time is required to regulate the particle orientation. This finding extends the work of Einstein to nano-world beyond random Brownian motion, thus will have a critical role in the understanding of the nanoscale world.
One-dimensional ordered water molecules entering and exiting from a carbon nanotube with an appropriate radius are studied with molecular dynamics simulations.It can be found that a water molecule near the nanotube end is more likely to be expelled from the nanotube if its dipole is almost perpendicular to the nanotube axis.The key to this observation is that those water molecules are closer to the wall of the nanotube away from the equilibrium position of the Lennar-Jones （LJ） potential.Thus,the interaction energy for those water molecules is relatively high.There are two particular structures of the perpendicular water molecule depending on the dipole direction of the adjacent water molecule in the nanotube.Although the probabilities of these structures are quite small,their contributions to the net flux across the nanotube end are approximately equal to the predominant structures.The present findings further show the possibility of controlling the water flow by regulating the dipole directions of the water molecules inside the nanochannels.
Using density functional theory computation, we show that sodium ions and hydrated sodium ions can be strongly adsorbed onto a hydrophobic graphite surface via cation-π interactions. The key to this eation-π interaction is the coupling of the delocalized π states of graphite and the empty orbitals of sodium ions. This finding implies that the property of the graphite surface is extremely dependent on the existence of the ions on the surface, suggesting that the hydrophobic property of the graphite surface may be affected by the existence of the sodium ions.
Under the theory of ratchet effect for mesoand macro-scale systems, the additional perturbation with a long time correlation and the breaking of spatial inversion symmetry are two main ingredients to bring unidirected transportations. With the help of a simple model system, we show that a spatially asymmetric system of the nano-scale length may induce biased transportations under thermal noise.
