What molecular models were employed for acetone and carbon dioxide in the molecular dynamics (MD) simulations?

Label:chem

Topic
Molecular dynamics simulations were performed using the ls1 mardyn program, with force fields taken from the MolMod database.
Answer
For acetone, the force field by Windmann et al. was utilized. It comprises four Lennard-Jones sites representing two CH₃ groups, the carbonyl C atom, and the O atom, along with one point dipole and one point quadrupole to account for the molecule's polarity. For carbon dioxide, the force field by Merker et al. was used, consisting of three Lennard-Jones sites for each atom and a point quadrupole at the center of mass. Both molecular models were considered rigid.
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