Probing the Adsorption of Polycyclic Aromatic Compounds onto Water Droplets Using Molecular Dynamics Simulations

2016 ◽  
Vol 120 (26) ◽  
pp. 14170-14179 ◽  
Author(s):  
Cuiying Jian ◽  
Hongbo Zeng ◽  
Qingxia Liu ◽  
Tian Tang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Aromatic Compounds ◽  
Polycyclic Aromatic Compounds ◽  
Water Droplets ◽  
Polycyclic Aromatic ◽  
Dynamics Simulations

scholarly journals Evaluation of the effect of nickel clusters on the formation of incipient soot particles from polycyclic aromatic hydrocarbons via ReaxFF molecular dynamics simulations

2019 ◽  
Vol 21 (19) ◽  
pp. 9865-9875 ◽  
Author(s):  
Sharmin Shabnam ◽  
Qian Mao ◽  
Adri C. T. van Duin ◽  
K. H. Luo
Keyword(s):  
Molecular Dynamics ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Molecular Dynamics Simulations ◽  
Aromatic Hydrocarbons ◽  
Md Simulations ◽  
Soot Particles ◽  
Nickel Clusters ◽  
Polycyclic Aromatic ◽  
Dynamics Simulations

Effect of nickel clusters on the formation of incipient soot from PAH precursors via ReaxFF-MD simulations.

Molecular dynamics simulations of simple aromatic compounds adsorption on single-walled carbon nanotubes

RSC Advances ◽  
2016 ◽  
Vol 6 (84) ◽  
pp. 80972-80980 ◽  
Author(s):  
Han Ding ◽  
Xin Shen ◽  
Chao Chen ◽  
Xiaojian Zhang
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Aromatic Compounds ◽  
Single Walled Carbon Nanotubes ◽  
Md Simulations ◽  
Single Walled Carbon ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes

We have conducted MD simulations and RDG calculations to reveal the mechanisms of simple aromatic compounds adsorption on SWCNTs.

scholarly journals Glycine in aerosol water droplets: a critical assessment of Köhler theory by predicting surface tension from molecular dynamics simulations

2011 ◽  
Vol 11 (2) ◽  
pp. 519-527 ◽  
Author(s):  
X. Li ◽  
T. Hede ◽  
Y. Tu ◽  
C. Leck ◽  
H. Ågren
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Molecular Dynamics Simulations ◽  
Global Climate ◽  
Pure Water ◽  
Model Systems ◽  
Water Droplets ◽  
Cloud Droplets ◽  
Kohler Theory ◽  
Dynamics Simulations

Abstract. Aerosol particles in the atmosphere are important participants in the formation of cloud droplets and have significant impact on cloud albedo and global climate. According to the Köhler theory which describes the nucleation and the equilibrium growth of cloud droplets, the surface tension of an aerosol droplet is one of the most important factors that determine the critical supersaturation of droplet activation. In this paper, with specific interest to remote marine aerosol, we predict the surface tension of aerosol droplets by performing molecular dynamics simulations on two model systems, the pure water droplets and glycine in water droplets. The curvature dependence of the surface tension is interpolated by a quadratic polynomial over the nano-sized droplets and the limiting case of a planar interface, so that the so-called Aitken mode particles which are critical for droplet formation could be covered and the Köhler equation could be improved by incorporating surface tension corrections.

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