scholarly journals Polyethylene under tensil load: Strain energy storage and breaking of linear and knotted alkanes probed by first-principles molecular dynamics calculations

1999 ◽  
Vol 111 (20) ◽  
pp. 9434-9440 ◽  
Author(s):  
A. Marco Saitta ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Energy Storage ◽  
First Principles ◽  
Strain Energy ◽  
Molecular Dynamics Calculations ◽  
First Principles Molecular Dynamics

First-principles molecular-dynamics calculations and STM observations of dissociative adsorption of Cl2 and F2 on Si(001) surface

2002 ◽  
Vol 515 (2-3) ◽  
pp. 287-295 ◽  
Author(s):  
Hiromi Okada ◽  
Kouji Inagaki ◽  
Hidekazu Goto ◽  
Katsuyoshi Endo ◽  
Kikuji Hirose ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Dissociative Adsorption ◽  
Molecular Dynamics Calculations ◽  
First Principles Molecular Dynamics

New insights into Li diffusion in Li–Si alloys for Si anode materials: role of Si microstructures

Nanoscale ◽  
2019 ◽  
Vol 11 (29) ◽  
pp. 14042-14049 ◽  
Author(s):  
Guoqing Wang ◽  
Bo Xu ◽  
Jing Shi ◽  
Musheng Wu ◽  
Haibin Su ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Diffusion Coefficients ◽  
Anode Materials ◽  
Molecular Dynamics Calculations ◽  
Si Anode ◽  
The Relationship ◽  
First Principles Molecular Dynamics

The effect of Si microstructures on Li diffusion in Li–Si alloys was studied by using first-principles molecular dynamics calculations. The relationship between aggregation degree of Si and Li diffusion coefficients is established.

scholarly journals Validating first-principles molecular dynamics calculations of oxide/water interfaces with x-ray reflectivity data

2020 ◽  
Vol 4 (11) ◽  
Author(s):  
Katherine J. Harmon ◽  
Kendra Letchworth-Weaver ◽  
Alex P. Gaiduk ◽  
Federico Giberti ◽  
Francois Gygi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
X Ray ◽  
Molecular Dynamics Calculations ◽  
Reflectivity Data ◽  
First Principles Molecular Dynamics
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