Molecular Traffic Control in a Nanoscale System

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Abstract
Atomistic molecular dynamics simulations are used to elucidate a novel and exploitable transport phenomenon known as “molecular traffic control.” Under some conditions a binary mixture of differently sized molecules in a structure possessing dual sized pores can exhibit a surprising effect. In the case examined, size segregation and other effects lead to physical separation of the two species through anisotropic diffusion. We have established the underlying causes of this effect in an equilibrium system and used simulations of a relaxing system to show that these causes also hold under nonequilibrium conditions.