# Driving mechanisms and streamwise homogeneity in molecular dynamics simulations of nanochannel flows

## TL;DR

This paper investigates how different driving mechanisms and boundary conditions in molecular dynamics simulations affect nanochannel flow predictions, especially at high pressure differences, highlighting the importance of modeling choices on flow properties.

## Contribution

It introduces and compares modeling modifications that include reservoirs and pressure-driven flow, analyzing their impact on flow predictions in nanochannels.

## Key findings

- Homogeneity assumptions are valid at low pressure differences.
- Significant differences in flow properties appear at high pressure differences.
- Reservoir inclusion affects temperature and slip length predictions.

## Abstract

In molecular dynamics simulations, nanochannel flows are usually driven by a constant force, that aims to represent a pressure difference between inlet and outlet, and periodic boundary conditions are applied in the streamwise direction resulting in an homogeneous flow. The homogeneity hypothesis can be eliminated adding reservoirs at the inlet and outlet of the channel which permits to predict streamwise variation of flow properties. It also opens the door to drive the flow by applying pressure gradient instead of a constant force. We analyze the impact of these modeling modifications in the prediction of the flow properties and we show when they make a difference with respect to the standard approach. It turns out that both assumptions are irrelevant when low pressure differences are considered, but important differences are observed at high pressure differences. They include the density and velocity variation along the channel (the mass flow rate is constant) but, more importantly, the temperature increase and slip length decrease. Because viscous heating is important at high shear rates, these modeling issues are also linked to the use of thermostating procedures. Specifically, selecting the region where the thermostat is applied has a critical influence on the results. Whereas in the traditional homogeneous model the choices are limited to the fluid and/or the wall, in the inhomogeneous cases the reservoirs are also available, which permits to leave the region of interest, the channel, unperturbed.