Molecular traffic control in a nanoscale system

Atomistic molecular dynamics simulations are used to elucidate a novel and exploitable transport phenomenon known as "molecular traffic control." Unde r some conditions a binary mixture of differently sized molecules in a stru cture possessing dual sized pores can exhibit a surprising effect. In the c ase examined, size segregation and other effects lead to physical separatio n of the two species through anisotropic diffusion. We have established the underlying causes of this effect in an equilibrium system and used simulat ions of a relaxing system to show that these causes also hold under nonequi librium conditions.