Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures

Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures

The relatively weak London dispersion forces are the only interactions that could cause aggregation between simple aromatic molecules. The use of molecular dynamics and high-levelab initiocomputer simulations has been used to describe the aggregation and interactions between molecular systems contai...

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Bibliographic Details
Main Authors: Thomas, M., Suarez-Martinez, Irene, Yu, L.J., Karton, A., Chandler, G.S., Robinson, M., Cherchneff, I., Talbi, D., Spagnoli, D.
Format: Journal Article
Language:English
Published: ROYAL SOC CHEMISTRY 2020
Subjects:
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
VAPOR-PRESSURE MEASUREMENTS
PI-PI STACKING
SOOT FORMATION
FORCE-FIELD
AB-INITIO
HYDROCARBONS
BENZENE
PAHS
NUCLEATION
IRC+10216
Online Access:https://europepmc.org/article/MED/32766637
http://hdl.handle.net/20.500.11937/90965

Internet

https://europepmc.org/article/MED/32766637
http://hdl.handle.net/20.500.11937/90965

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