scholarly journals Interactive comment on “Role of black carbon in the formation of primary organic aerosols: Insights from molecular dynamics simulations” by Xiaoxiang Wang

2020 ◽  
Author(s):  
Xiaoxiang Wang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Black Carbon ◽  
Organic Aerosols ◽  
Dynamics Simulations

scholarly journals Role of black carbon in the formation of primary organic aerosols: Insights from molecular dynamics simulations

2020 ◽  
Author(s):  
Xiaoqi Zhou ◽  
Yulu Zhou ◽  
Sylvain Picaud ◽  
Michel Devel ◽  
Jesús Carrete ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Black Carbon ◽  
Organic Compounds ◽  
Organic Molecules ◽  
Atmospheric Pollutants ◽  
Formation Mechanisms ◽  
Particulate Matters ◽  
Dynamics Simulations

Abstract. Many studies on the mixing state of suspended particulate matters (PM) have pointed to the role of carbon particles as nucleation seeds in the formation of atmospheric aerosols. However, the underlying physicochemical mechanisms remain unclear, particularly concerning the involvement of volatile organic compounds (VOCs) at the primary stage of clustering. Here we gain insights into those microscopic formation mechanisms through molecular dynamics simulations of the physisorption of gaseous organic molecules on the surface of a carbon nanoparticle (NP). Six different organic species are selected among the VOCs dominating the atmospheric pollutants of several megacities, to interact with an onion-shell NP that mimics the primary soot particle. We consider organic molecules at various densities on the surface of a NP, as well as the same molecules in a freestanding configuration without any NP. The molecular clusters formed on the NP are found to be energetically more stable than those formed in the gas phase for all the six organic compounds. This points to a catalytic role of black carbon in the primary formation of aerosols from VOCs. Morphology analysis reveals different manners of clustering of aromatic and aliphatic compounds, which lead to different values of the binding energy and thus different thermal stability. Simulation results also suggest a layer-by-layer formation process of aerosol PM, consistent with previous transmission electron microscopy observations. These results shed light on the microscopic mechanisms of the primary formation of aerosol particulate matters, and are correlated with a variety of experimental measurements.

Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations

Soft Matter ◽  
2021 ◽  
Vol 17 (10) ◽  
pp. 2942-2956
Author(s):  
Rishabh D. Guha ◽  
Ogheneovo Idolor ◽  
Katherine Berkowitz ◽  
Melissa Pasquinelli ◽  
Landon R. Grace
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Temperature Variation ◽  
Polymer Networks ◽  
Molecular Simulations ◽  
Effect Of Temperature ◽  
Secondary Interactions ◽  
Dynamics Simulations ◽  
Secondary Bonding

We investigated the effect of temperature variation on the secondary bonding interactions between absorbed moisture and epoxies with different morphologies using molecular dynamics simulations.

scholarly journals Molecular insights on poly(N-isopropylacrylamide) coil-to-globule transition induced by pressure

2021 ◽  
Vol 23 (10) ◽  
pp. 5984-5991
Author(s):  
Letizia Tavagnacco ◽  
Ester Chiessi ◽  
Emanuela Zaccarelli
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Chain ◽  
Linear Polymer ◽  
Dynamics Simulations ◽  
Linear Polymer Chain

By using extensive all-atom molecular dynamics simulations of an atactic linear polymer chain, we unveil the role of pressure in the coil-to-globule transition of poly(N-isopropylacrylamide) (PNIPAM).

Molecular Dynamics Simulations for Loading-Dependent Diffusion of CO2, SO2, CH4, and Their Binary Mixtures in ZIF-10: The Role of Hydrogen Bond

Langmuir ◽  
2017 ◽  
Vol 33 (42) ◽  
pp. 11543-11553 ◽  
Author(s):  
Li Li ◽  
Deshuai Yang ◽  
Trevor R. Fisher ◽  
Qi Qiao ◽  
Zhen Yang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulations ◽  
Binary Mixtures ◽  
Dynamics Simulations

Kinetic Insights into the Role of the Solvent in the Polymorphism of 5-Fluorouracil from Molecular Dynamics Simulations

2006 ◽  
Vol 110 (7) ◽  
pp. 3323-3329 ◽  
Author(s):  
Said Hamad ◽  
Changman Moon ◽  
C. Richard A. Catlow ◽  
Ashley T. Hulme ◽  
Sarah L. Price
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

Investigating the Role of Phosphorylation in the Binding of Silaffin Peptide R5 to Silica with Molecular Dynamics Simulations

Langmuir ◽  
2017 ◽  
Vol 34 (3) ◽  
pp. 1199-1207 ◽  
Author(s):  
K. G. Sprenger ◽  
Arushi Prakash ◽  
Gary Drobny ◽  
Jim Pfaendtner
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations
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