We present a hybrid molecular-continuum method for the design and simulation of high-aspect-ratio nanofluidic networks. By generalising the application of constraints, we enable the geometry, i.e. channel heights and lengths, to be the output of the method, removing the need for a costly trial-and-error process.
We compare multiple constraint combinations of our hybrid method with a full molecular dynamics simulation for a network consisting of a straight channel between two reservoirs. We show that, in each case, our method converges quickly, within 3 iterations, providing a computational speed-up over a full molecular simulation of 3:9. The speed-up demonstrated is far more modest than it would be for larger networks, but our verification case is restricted by the need to perform a full molecular simulation. Excellent agreement is found between our hybrid method and the full molecular simulation, with relative errors of < 1% for all cases.
