Structure, dynamics and hydrogen bonding of acetonitrile in nanoscale silica pores

Abstract

Molecular dynamics simulations are used to investigate the behaviour of liquid acetonitrile confined within  nm diameter silica pores. Different approaches for characterising the liquid structure in the pores are examined and compared. The effect of surface chemistry on the liquid layering at the pore interface is discussed based on simulations in pores with modified interactions. Finally, the dynamical properties, specifically acetonitrile reorientation, are also considered and their dependence on molecule position is probed.

Keywords::

• mesoporous materials
• reorientation
• molecular dynamics

Acknowledgements

The author thanks Cassandra D. Norton and Dr Jacob A. Harvey for useful discussions. This work was supported by the National Science Foundation (Grant CHE-1012661).