The flow behavior of pressure-driven water infiltration through graphene-based slit nanopores has been studied by molecular simulation.The simulated flow rate is close to the experimental values,which demonstrates the...The flow behavior of pressure-driven water infiltration through graphene-based slit nanopores has been studied by molecular simulation.The simulated flow rate is close to the experimental values,which demonstrates the reasonability of simulation results.Water molecules can spontaneously infiltrate into the nanopores,but an external driving force is generally required to pass through the whole pores.The exit of nanopore has a large obstruction on the water effusion.The flow velocity within the graphene nanochannels does not display monotonous dependence upon the pore width,indicating that the flow is related to the microscopic structures of water confined in the nanopores.Extensive structures of confined water are characterized in order to understand the flow behavior.This simulation improves the understanding of graphene-based nanofluidics,which helps in developing a new type of membrane separation technique.展开更多
Thermal vibration of single-layered graphene sheets (SLGSs) is investigated using plate model together with the law of equi-partition of energy and the molecular dynamics (MD) method based on the condensed-phase Optim...Thermal vibration of single-layered graphene sheets (SLGSs) is investigated using plate model together with the law of equi-partition of energy and the molecular dynamics (MD) method based on the condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies (COMPASS) force field.The in-plane stiffness and Poisson ratio of SLGSs are calculated by stretching SLGSs.The effective thickness of SLGSs is obtained by the MD simulations for the thermal vibration of SLGSs through the natural frequency.The root-mean-squared (RMS) amplitudes for SLGSs of differing temperatures and boundary conditions are calculated by the MD,and are compared with the results calculated by the thin plate model together with the law of equi-partition of energy.At the center of SLGSs,the thin plate theory can predict the MD results reasonably well.For the difference of bonding structure of the edge atoms,the deviation between the MD results and plate theory becomes more readily apparent near the edges of SLGSs.展开更多
基金Supported by the National Natural Science Foundation of China(21376116)A PAPD Project of Jiangsu Higher Education Institution
文摘The flow behavior of pressure-driven water infiltration through graphene-based slit nanopores has been studied by molecular simulation.The simulated flow rate is close to the experimental values,which demonstrates the reasonability of simulation results.Water molecules can spontaneously infiltrate into the nanopores,but an external driving force is generally required to pass through the whole pores.The exit of nanopore has a large obstruction on the water effusion.The flow velocity within the graphene nanochannels does not display monotonous dependence upon the pore width,indicating that the flow is related to the microscopic structures of water confined in the nanopores.Extensive structures of confined water are characterized in order to understand the flow behavior.This simulation improves the understanding of graphene-based nanofluidics,which helps in developing a new type of membrane separation technique.
基金supported by the National Natural Science Foundation of China (Grant Nos. 11072108)the Foundation for the Author of National Excellent Doctoral Dissertation of China (Grant No. 201028)+1 种基金Program for New Century Excellent Talents in University (Grant No. NCET-11-0832)the Foundation of Nanjing University Aeronautics and Astronautics
文摘Thermal vibration of single-layered graphene sheets (SLGSs) is investigated using plate model together with the law of equi-partition of energy and the molecular dynamics (MD) method based on the condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies (COMPASS) force field.The in-plane stiffness and Poisson ratio of SLGSs are calculated by stretching SLGSs.The effective thickness of SLGSs is obtained by the MD simulations for the thermal vibration of SLGSs through the natural frequency.The root-mean-squared (RMS) amplitudes for SLGSs of differing temperatures and boundary conditions are calculated by the MD,and are compared with the results calculated by the thin plate model together with the law of equi-partition of energy.At the center of SLGSs,the thin plate theory can predict the MD results reasonably well.For the difference of bonding structure of the edge atoms,the deviation between the MD results and plate theory becomes more readily apparent near the edges of SLGSs.
