Molecular Dynamics Simulation Study on Adsorption and Diffusion Processes of a Hydrophilic Chain on a Hydrophobic Surface

2005 ◽  
Vol 109 (37) ◽  
pp. 17644-17648 ◽  
Author(s):  
Xiao-Lin Wang ◽  
Zhong-Yuan Lu ◽  
Ze-Sheng Li ◽  
Chia-Chung Sun
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Diffusion Processes ◽  
Hydrophobic Surface ◽  
Dynamics Simulation ◽  
And Diffusion

Molecular dynamics simulation of carbon dioxide diffusion in NaA zeolite: assessment of surface effects and evaluation of bulk-like properties

2020 ◽  
Vol 22 (39) ◽  
pp. 22529-22536
Author(s):  
Sofia O. Slavova ◽  
Anastasia A. Sizova ◽  
Vladimir V. Sizov
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Surface Effects ◽  
Dynamics Simulation ◽  
Naa Zeolite ◽  
Lta Zeolite ◽  
And Diffusion ◽  
Diffusion Activation

Simulation study of surface effects and diffusion in CO2-loaded cationic LTA zeolite produced CO2 and Na+ diffusion activation energies.

ADSORPTION AND DIFFUSION PROCESSES OF POLYETHYLENE ON SILICON (111) SURFACE STUDIED BY MOLECULAR DYNAMICS SIMULATION

2011 ◽  
Vol 10 (04) ◽  
pp. 411-421 ◽  
Author(s):  
DAN MU ◽  
YI-HAN ZHOU
Keyword(s):  
Molecular Dynamics ◽  
Adsorption Energy ◽  
Diffusion Processes ◽  
Dynamic Properties ◽  
Relative Dielectric Constant ◽  
Hydrophobic Surface ◽  
Degree Of Polymerization ◽  
Dynamics Simulation ◽  
Chain Lengths ◽  
And Diffusion

The adsorption of polyethylene with different chain lengths on a silicon (111) surface is studied via molecular dynamics simulations. The relative dielectric constant is selected to be 1 and 78.0 to mimic in vacuum and in solution environment, respectively. Different configurations and dynamic properties are found in the two absolutely different environments, showing that the solvent condition plays an obvious role in the process of chain adsorption and diffusion on the hydrophobic surface. The chain all present as two-dimensional (2D) adsorption configuration on the surface. The adsorption energy of different chain lengths follows a linear function, and the average adsorption energy per segment is -1.58 kcal/mol. In addition, the diffusion coefficient (D) of such chains scales with the degree of polymerization (N) as N-3/2.

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