4.5 Article

Modeling Alkyl Aromatic Hydrocarbons with Dissipative Particle Dynamics

Journal

JOURNAL OF PHYSICAL CHEMISTRY B
Volume 126, Issue 28, Pages 5351-5361

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.2c02048

Keywords

-

Funding

  1. Science and Technology Facilities Council (STFC) Hartree Centre's Innovation - Department for Business, Energy & Industrial Strategy
  2. CLASP programme [ST-S00646X-1]

Ask authors/readers for more resources

Developing a dissipative particle dynamics model to study the behavior of alkyl aromatic hydrocarbons under ambient conditions is important for understanding the properties of these industrially significant materials.
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.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.5
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available