scholarly journals Investigation of oxygen self-diffusion in PuO2 by combining molecular dynamics with thermodynamic calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (105) ◽  
pp. 103641-103649 ◽  
Author(s):  
V. Saltas ◽  
A. Chroneos ◽  
M. W. D. Cooper ◽  
M. E. Fitzpatrick ◽  
F. Vallianatos
Keyword(s):  
Molecular Dynamics ◽  
Elevated Temperatures ◽  
Thermodynamic Calculations ◽  
Self Diffusion

Oxygen self-diffusion in PuO2 is investigated at elevated temperatures and pressures, by combining molecular dynamics and thermodynamic calculations.

scholarly journals Thermodynamic calculations of oxygen self-diffusion in mixed-oxide nuclear fuels

RSC Advances ◽  
2016 ◽  
Vol 6 (78) ◽  
pp. 74018-74027 ◽  
Author(s):  
D. C. Parfitt ◽  
M. W. D. Cooper ◽  
M. J. D. Rushton ◽  
S.-R. G. Christopoulos ◽  
M. E. Fitzpatrick ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Expansion ◽  
Mixed Oxide ◽  
Thermodynamic Calculations ◽  
Nuclear Fuels ◽  
Self Diffusion ◽  
Molecular Dynamics Calculations ◽  
Self Consistent ◽  
Diffusion Properties

Molecular dynamics calculations are used to provide a self-consistent prediction of the elastic, thermal expansion and oxygen self-diffusion properties of mixed oxide nuclear fuels at arbitrary compositions.

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.

scholarly journals Self-diffusion of Fe and Pt in L1-Ordered FePt: Molecular Dynamics simulation

2021 ◽  
Vol 192 ◽  
pp. 110337
Author(s):  
S.I. Konorev ◽  
R. Kozubski ◽  
M. Albrecht ◽  
I.A. Vladymyrskyi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Self Diffusion
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