Open AccessModeling Alkyl Aromatic Hydrocarbons with Dissipative Particle Dynamics
Author(s) -
David J. Bray,
R. L. Anderson,
Patrick B. Warren,
Kenneth Lewtas
Publication year - 2022
Publication title -
the journal of physical chemistry. b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.864
H-Index - 392
eISSN - 1520-6106
pISSN - 1520-5207
DOI - 10.1021/acs.jpcb.2c02048
Subject(s) - dissipative particle dynamics , alkyl , molecular dynamics , benzene , hydrocarbon , particle (ecology) , dissipative system , work (physics) , chemistry , chemical physics , molecule , chemical engineering , materials science , organic chemistry , thermodynamics , computational chemistry , polymer , physics , oceanography , engineering , geology
Building on previous work studying alkanes, we develop a dissipative particle dynamics (DPD) model to capture the behavior of the alkyl aromatic hydrocarbon family under ambient conditions of 298 K and 1 atmosphere. Such materials are of significant worldwide industrial importance in applications such as solvents, chemical intermediates, surfactants, lubricating oils, hydraulic fluids, and greases. We model both liquids and waxy solids for molecules up to 36 carbons in size and demonstrate that we can correctly capture both the freezing transition and liquid-phase densities in pure substances and mixtures. We also demonstrate the importance of including specialized bead types into the DPD model (rather than solely relying on generic bead types) to capture specific local geometrical constructs such as the benzene ring found in the benzyl chemical group; this can be thought of as representing subtle real-world many-body effects via customized pairwise non-bonded potentials.