The dynamics of fluid flow through nanochannels is different from those in macroscopic systems. By using the molecular dynamics simulations, we investigate the influence of surface polarity of nanotube on the transpor...The dynamics of fluid flow through nanochannels is different from those in macroscopic systems. By using the molecular dynamics simulations, we investigate the influence of surface polarity of nanotube on the transport properties of the water fluid. The nanotube used here resembles the carbon nanotube, but carries charges of q on some atoms; overall, the nanotube is charge-neutral. Our simulation results show that water flux decreases sharply with the increasing of q for q 〈 1.6 e; however, the water flux for shells far away from nanotube wM1 increases slightly when q 〉 1.6 e. The mechanism behind the interesting phenomenon is discussed. Our findings may have implications for development of nano-fluidic devices and for understanding the movement of confined fluid inside the hydrophilic nanochannel.展开更多
We employed molecular dynamics simulations to investigate the directed transport of a double-stranded oligonucleotide(ds DNA)through a single-walled carbon nanotube(SWNT)powered by external mechanical vibrations.It is...We employed molecular dynamics simulations to investigate the directed transport of a double-stranded oligonucleotide(ds DNA)through a single-walled carbon nanotube(SWNT)powered by external mechanical vibrations.It is thermodynamically favorable for ds DNA to adsorb inside the SWNT,and its transport through the nanotube is challenging due to the high energy barrier.However,we demonstrate that mechanical vibrations at specific frequencies can effectively drive the ds DNA through the nanotube based on a ratchet effect.The system is driven away from thermal equilibrium,and the spatial inversion symmetry is broken by mechanical vibrations.This study provides valuable insights into the mechanisms of mechanically activated DNA transport and highlights the potential of using SWNTs as nanoscale conduits for ds DNA delivery in nanobiotechnology and biomedicine.展开更多
We investigate the influence of an external electric field on the dewetting behavior of nitrogen-water systems between two hydrophobic plates using molecular dynamics simulations. It is found that the critical distanc...We investigate the influence of an external electric field on the dewetting behavior of nitrogen-water systems between two hydrophobic plates using molecular dynamics simulations. It is found that the critical distance of dewetting increases obviously with the electric field strength, indicating that the effective range of hydrophobic attraction is extended. The mechanism behind this interesting phenomenon is related to the rearrangement of hydrogen bond networks between water molecules induced by the external electric field. Changes in the hydrogen bond networks and in the dipole orientation of the water molecules result in the redistribution of the neutral nitrogen molecules, especially in the region close to the hydrophobic plates. Our findings may be helpful for understanding the effects of the electric field on the long-range hydrophobic interactions.展开更多
基金supported by the National Natural Science Foundation of China (11005093,10932010,11072220,11072229,U1262109,51176172,and 10972208)the Zhejiang Provincial Natural Science (Z6090556,Y6100384)Project of Educational Department of Zhejiang Province(Y200909221)
文摘The dynamics of fluid flow through nanochannels is different from those in macroscopic systems. By using the molecular dynamics simulations, we investigate the influence of surface polarity of nanotube on the transport properties of the water fluid. The nanotube used here resembles the carbon nanotube, but carries charges of q on some atoms; overall, the nanotube is charge-neutral. Our simulation results show that water flux decreases sharply with the increasing of q for q 〈 1.6 e; however, the water flux for shells far away from nanotube wM1 increases slightly when q 〉 1.6 e. The mechanism behind the interesting phenomenon is discussed. Our findings may have implications for development of nano-fluidic devices and for understanding the movement of confined fluid inside the hydrophilic nanochannel.
基金supported by the National Natural Science Foundation of China(Grant No.11875237)。
文摘We employed molecular dynamics simulations to investigate the directed transport of a double-stranded oligonucleotide(ds DNA)through a single-walled carbon nanotube(SWNT)powered by external mechanical vibrations.It is thermodynamically favorable for ds DNA to adsorb inside the SWNT,and its transport through the nanotube is challenging due to the high energy barrier.However,we demonstrate that mechanical vibrations at specific frequencies can effectively drive the ds DNA through the nanotube based on a ratchet effect.The system is driven away from thermal equilibrium,and the spatial inversion symmetry is broken by mechanical vibrations.This study provides valuable insights into the mechanisms of mechanically activated DNA transport and highlights the potential of using SWNTs as nanoscale conduits for ds DNA delivery in nanobiotechnology and biomedicine.
基金Project supported by the National Natural Science Foundation of China (Grant No. 11875237)。
文摘We investigate the influence of an external electric field on the dewetting behavior of nitrogen-water systems between two hydrophobic plates using molecular dynamics simulations. It is found that the critical distance of dewetting increases obviously with the electric field strength, indicating that the effective range of hydrophobic attraction is extended. The mechanism behind this interesting phenomenon is related to the rearrangement of hydrogen bond networks between water molecules induced by the external electric field. Changes in the hydrogen bond networks and in the dipole orientation of the water molecules result in the redistribution of the neutral nitrogen molecules, especially in the region close to the hydrophobic plates. Our findings may be helpful for understanding the effects of the electric field on the long-range hydrophobic interactions.
