A molecular mechanics and molecular dynamics study of the structural organization of Cu(II), Ni(II), Co(II), and Fe(II) stearates as potential catalysts for in situ upgrading of heavy oil

Fuel ◽  
2022 ◽  
Vol 313 ◽  
pp. 123056
Author(s):  
Oleg N. Kadkin ◽  
Anastasiya N. Mikhailova ◽  
Nail R. Khafizov ◽  
Chengdong Yuan ◽  
Mikhail A. Varfolomeev
Author(s):  
Walker M. Jones ◽  
Aaron G. Davis ◽  
R. Hunter Wilson ◽  
Katherine L. Elliott ◽  
Isaiah Sumner

We present classical molecular dynamics (MD), Born-Oppenheimer molecular dynamics (BOMD), and hybrid quantum mechanics/molecular mechanics (QM/MM) data. MD was performed using the GPU accelerated pmemd module of the AMBER14MD package. BOMD was performed using CP2K version 2.6. The reaction rates in BOMD were accelerated using the Metadynamics method. QM/MM was performed using ONIOM in the Gaussian09 suite of programs. Relevant input files for BOMD and QM/MM are available.


2018 ◽  
Vol 145 ◽  
pp. 28-32 ◽  
Author(s):  
Zongde Kou ◽  
Yanqing Yang ◽  
Lixia Yang ◽  
Wei Zhang ◽  
Bin Huang ◽  
...  

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