A polarisable force field for bio-compatible ionic liquids based on amino acids anions

ABSTRACT

We present a polarisable force field parametrisation for amino acid-based ionic liquids based on the Amoeba framework. The force field has been obtained using accurate ab initio data and has been conceived to be as compatible as possible with the existing Amoeba parametrisation. We present here a validation mainly carried out using reference ab initio calculations and we show how the parametrisation is able to provide the structural features of the fluids to an excellent extent as well as to reproduce the intermolecular interaction energies.

KEYWORDS:

• Force fields
• molecular dynamics
• ionic liquids
• amino acids

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work received financial support from the University of Rome ‘La Sapienza’ [grant number RG120172B4099747], [grant number RM11916B658EF0BA]. All authors gratefully acknowledge the computational support of the CINECA calculation center (Bologna, Italy) [grant number IsC78_LLL-2], [grant number IsC69_LLL].