Nanofluidic transport in branching nanochannels: a molecular sieve based on Y-junction nanotubes

Using molecular dynamics (MD) simulations, we study the fundamental partitioning and screening behaviors of nanofluids confined in Y-junction nanochannels, and demonstrate their feasibility as efficient molecular sieves. A flow of gas or liquid molecules is partitioned at the junction and separated into the two side branches with different volume fractions. The opening gaps of the side branches are manipulated, and the sieve characteristics are explored as the gas phase, mixture composition/ratio, and opening dimensions are varied. The studies provide design principles for a molecular sieve with maximum probability passing one type of molecule into a screening branch, and meanwhile maximizing the rejection rate of other types of molecules.