Premium
New atomistic model of pyrrole with improved liquid state properties and structure
Author(s) -
Macchiagodena Marina,
Mancini Giordano,
Pagliai Marco,
Cardini Gianni,
Barone Vincenzo
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25554
Subject(s) - quadrupole , intermolecular force , molecular dynamics , representation (politics) , chemical physics , pyrrole , characterization (materials science) , simple (philosophy) , range (aeronautics) , statistical physics , liquid state , phase (matter) , chemistry , materials science , computational chemistry , physics , nanotechnology , molecule , atomic physics , organic chemistry , philosophy , epistemology , politics , political science , law , composite material
Abstract Structural characterization of liquid pyrrole has been obtained by performing classical molecular dynamics simulations with a new parameterization of electrostatic interactions. Despite the relatively simple molecular structure of pyrrole, a correct and accurate representation of its intermolecular interactions in bulk phase is a challenging task, since these are affected at short range by the quadrupole–quadrupole term. This new parameterization permits not only to correctly describe the liquid structure but also to obtain macroscopic properties in excellent agreement with experiments.