Published December 20, 2023
| Version v1
Publication
A general purpose acetonitrile interaction potential to describe its liquid, solid and gas phases
Description
A flexible and polarizable force field to describe acetonitrile in its three states of matter has been developed on
the basis of an ab initio potential energy surface at the MP2 level. The acetonitrile molecule is represented by a
sophisticated twelve-site model: the six nuclei plus six mobile charges. Three thousands structures have been
employed for the fitting including monomers, dimers and trimers. Gas phase behavior has been tested by analyzing aggregates from dimers to 27-mer which give accurate reproducibility of the experimental and quantummechanical results. Classical MD simulations have been performed for the liquid and its crystalline α- and βforms. An analysis of liquid in a wide range of structural, dynamic, energetics and spectroscopic properties has
been performed, as well as neutron diffraction data. Comparison with experimental information is satisfactory.
Due to the first principles nature and the polarizable character of this force field properties of the three states
of matter are properly reproduced.
Abstract
Ministerio de Ciencia, Innovación y Universidades de España y Universidad Nacional Autónoma de México (UNAM) - PGC2018-099366-BI00Abstract
Universidad Nacional de México - DGAPA-PAPIIT-IG100920 y LANCAD-UNAM-DGTIC-057Additional details
Identifiers
- URL
- https://idus.us.es/handle//11441/152726
- URN
- urn:oai:idus.us.es:11441/152726