Quantitative relationship between the structures and properties of VOCs and the SOA formation on the surface of acidic aerosol particles

2021 ◽  
Author(s):  
Chunxue Tang ◽  
Ke-Yi Ding ◽  
Yaoze Liu ◽  
Shengping Yu ◽  
Junhui Chen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Aerosol Particles ◽  
Quantitative Relationship ◽  
Structures And Properties ◽  
Acidic Sulfate ◽  
Dynamics Simulations

In this research, all the efforts, based on a series of molecular dynamics simulations on the interfacial process between VOC-contaminated air and the acidic sulfate, were made to find how...

scholarly journals Characterization of three phases of liquid carbon by tight-binding molecular dynamics simulations

2020 ◽  
Vol 22 (26) ◽  
pp. 14630-14636
Author(s):  
Rong Cheng ◽  
Wen-Cai Lu ◽  
K. M. Ho ◽  
C. Z. Wang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Tight Binding ◽  
Liquid Carbon ◽  
Structures And Properties ◽  
Dynamics Simulations ◽  
Density Regime ◽  
Three Phases

We have performed tight-binding molecular dynamics simulations to study the structures and properties of liquid carbon with the density ranging from 1.4 to 3.5 g cm−3, and identified three liquid carbon phases at different density regime.

Molecular dynamics simulations on the structures and properties of ε-CL-20-based PBXs

2007 ◽  
Vol 50 (6) ◽  
pp. 737-745 ◽  
Author(s):  
XiaoJuan Xu ◽  
JiJun Xiao ◽  
Hui Huang ◽  
JinShan Li ◽  
HeMing Xiao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structures And Properties ◽  
Dynamics Simulations

Atomic Assembly of Thin Film Materials

2007 ◽  
Vol 539-543 ◽  
pp. 3528-3533
Author(s):  
X.W. Zhou ◽  
D.A. Murdick ◽  
B. Gillespie ◽  
J.J. Quan ◽  
Haydn N.G. Wadley ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Atomic Scale ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Structures And Properties ◽  
Wide Range ◽  
Scale Structures ◽  
Kinetic Processes ◽  
Dynamics Simulations

The atomic-scale structures and properties of thin films are critically determined by the various kinetic processes activated during their atomic assembly. Molecular dynamics simulations of growth allow these kinetic processes to be realistically addressed at a timescale that is difficult to reach using ab initio calculations. The newest approaches have begun to enable the growth simulation to be applied for a wide range of materials. Embedded atom method potentials can be successfully used to simulate the growth of closely packed metal multilayers. Modified charge transfer ionic + embedded atom method potentials are transferable between metallic and ionic materials and have been used to simulate the growth of metal oxides on metals. New analytical bond order potentials are now enabling significantly improved molecular dynamics simulations of semiconductor growth. Selected simulations are used to demonstrate the insights that can be gained about growth processes at surfaces.

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