scholarly journals Structural changes and anomalous self-diffusion of oxygen in liquid iron at high pressure

2017 ◽  
Vol 44 (8) ◽  
pp. 3526-3534 ◽  
Author(s):  
Esther S. Posner ◽  
Gerd Steinle-Neumann ◽  
Vojtěch Vlček ◽  
David C. Rubie
Keyword(s):  
High Pressure ◽  
Liquid Iron ◽  
Structural Changes ◽  
Self Diffusion

scholarly journals Molecular Dynamics Simulation on the Interaction between Palygorskite Coating and Linear Chain Alkane Base Lubricant

Coatings ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 286
Author(s):  
Jin Zhang ◽  
Lv Yang ◽  
Yue Wang ◽  
Huaichao Wu ◽  
Jiabin Cai ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Structural Changes ◽  
Molecular Diffusion ◽  
Linear Chain ◽  
Interfacial Interaction ◽  
Dynamics Simulation ◽  
Electrostatic Energy ◽  
Experimental Development ◽  
Practical Applications ◽  
Self Diffusion

Molecular dynamics (MD) simulations were conducted to investigate the interactions between a palygorskite coating and linear chain alkanes (dodecane C12, tetradecane C14, hexadecane C16, and octadecane C18), representing base oils in this study. The simulation models were built by placing the alkane molecules on the surface of the palygorskite coating. These systems were annealed and geometrically optimized to obtain the corresponding stable configurations, followed by the analysis of the structural changes occurring during the MD process. The interfacial interaction energies, mean square displacements, and self-diffusion coefficients of the systems were evaluated to characterize the interactions between base lubricant molecules and palygorskite coating. It was found that the alkanes exhibited self-arrangement ability after equilibrium. The interfacial interaction was attractive, and the electrostatic energy was the main component of the binding energy. The chain length of the linear alkanes had a significant impact on the intensity of the interfacial interactions and the molecular diffusion behavior. Moreover, the C12 molecule exhibited higher self-diffusion coefficient values than C14, C16 and C18. Therefore, it could be the best candidate to form an orderliness and stable lubricant film on the surface of the palygorskite coating. The present work provides new insight into the optimization of the structure and composition of coatings and lubricants, which will guide the experimental development of these systems for practical applications.

N2 in ZIF-8: Sorbate induced structural changes and self-diffusion

2014 ◽  
Vol 187 ◽  
pp. 1-6 ◽  
Author(s):  
T. Chokbunpiam ◽  
R. Chanajaree ◽  
T. Remsungnen ◽  
O. Saengsawang ◽  
S. Fritzsche ◽  
...  
Keyword(s):  
Structural Changes ◽  
Self Diffusion

Structures of Liquid Iron–Light‐Element Mixtures under High Pressure

2020 ◽  
Vol 257 (11) ◽  
pp. 2000098
Author(s):  
Satoshi Ohmura ◽  
Taku Tsuchiya ◽  
Fuyuki Shimojo
Keyword(s):  
High Pressure ◽  
Liquid Iron ◽  
Light Element

The mechanism of structural changes and crystallization kinetics of amorphous red phosphorus to black phosphorus under high pressure

2019 ◽  
Vol 55 (56) ◽  
pp. 8094-8097 ◽  
Author(s):  
Heng Xiang ◽  
Yuting Nie ◽  
Hechuang Zheng ◽  
Xuhui Sun ◽  
Xueliang Sun ◽  
...  
Keyword(s):  
High Pressure ◽  
Crystallization Kinetics ◽  
Structural Changes ◽  
Black Phosphorus ◽  
Crystallization Mechanism ◽  
Red Phosphorus ◽  
Kinetics Of

Revealing the untraditional crystallization mechanism of amorphous red phosphorus to black phosphorus under high pressure.

High pressure structural changes in aluminium triiodide: A first principles study

2016 ◽  
Vol 144 (12) ◽  
pp. 124507 ◽  
Author(s):  
Arnab Majumdar ◽  
Dennis D. Klug ◽  
Yansun Yao
Keyword(s):  
High Pressure ◽  
First Principles ◽  
Structural Changes ◽  
First Principles Study
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