Data for: A molecular dynamics approach to nanostructuring of particles produced via aerosol cationic photopolymerization

Published: 20-12-2018| Version 1 | DOI: 10.17632/j3myxxs7x5.1
Roberto Pisano


The topology files of the following molecules are given, [1] 2-ethylhexanol (isoh.itp) [2] Hexadecane (hexadecane.itp) [3] 2-octanone (2octanone.itp) [4] tri(ethylene glycol) divinyl ether (dve3.itp) [5] 3 units in series of DVE3 (dve3n3.itp) [6] 4 units in series of DVE3 (dve3n4.itp) Each topology file was created listing all possible bonded interactions including bonds, bond angles and dihedrals. Improper dihedrals were treated using harmonic potential. For each atom, non-bonded inter- and intra-molecular interactions were identified within the OPLS-AA library. The topology files, and the accuracy of the OPLS-AA force field, were validated by comparing the MD calculations of bulk density and dynamic viscosity with experimental values, resulting in excellent agreement. The bulk density was evaluated using the Gromacs tool, gmx energy, whereas viscosities were evaluated using gmx tcaf, which estimates it from autocorrelation functions of the transverse currents.