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- W2103138910 abstract "The periodic-shell boundary condition, developed as an outer boundary condition for molecular dynamics simulations, is applied to soft molecular systems, using a molecular dynamics simulation of the flow of a Lennard-Jones liquid past a two-dimensional circular cylinder. The usual periodic boundary condition is found to give rise to a significantly distorted velocity field. For example, the fluid in the side areas of the cylinder near the boundary surfaces flows along the boundary surfaces, i.e., in the uniform flow direction. The velocities in the rear area near the boundary surface are much larger than the results of the periodic-shell boundary condition and the Navier–Stokes equations. Also the pair of vortices behind the cylinder is significantly compressed in the direction of the cylindrical centre. In contrast to these findings, the results of the periodic-shell boundary condition agree well with the Navier–Stokes result qualitatively; good agreement is obtained concerning the formation of a pair of vortices behind the cylinder and the flow fields in the side region of the cylinder. These results show clearly that the periodic-shell boundary condition is very useful for soft molecular systems as well as for rigid molecular systems." @default.
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- W2103138910 date "1997-11-01" @default.
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- W2103138910 title "Periodic-shell boundary condition for soft molecular systems: molecular dynamics simulations of flow past a circular cylinder" @default.
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- W2103138910 doi "https://doi.org/10.1080/002689797169998" @default.
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