期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 126, 期 28, 页码 5351-5361出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.2c02048
关键词
-
资金
- Science and Technology Facilities Council (STFC) Hartree Centre's Innovation - Department for Business, Energy & Industrial Strategy
- CLASP programme [ST-S00646X-1]
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据