Estimation of Error in the Diffusion Coefficient from Molecular Dynamics Simulations†

1997 ◽  
Vol 101 (27) ◽  
pp. 5437-5445 ◽  
Author(s):  
R. Chitra ◽  
S. Yashonath
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Molecular Dynamics Simulations ◽  
Estimation Of Error ◽  
Dynamics Simulations

Molecular Dynamics Simulation of the Internal Mobilities in Molten (Dy1/3,K)Cl

2001 ◽  
Vol 56 (3-4) ◽  
pp. 273-278 ◽  
Author(s):  
Masahiko Matsumiya ◽  
Ryuzo Takagi
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Self Diffusion ◽  
Electrical Conductivities ◽  
Internal Mobility ◽  
Dynamics Simulations ◽  
Self Diffusion Coefficient

Abstract Molecular dynamics simulations have been performed on molten (Dy1/3,K)Cl at 1093 K in order to compare the calculated self-exchange velocity (SEV), self-diffusion coefficient (D) and electrical con­ductivity with the corresponding experimental results. It was found that SEV, v, and D of potassium de­ crease with increasing concentration of dysprosium, as expected from the internal mobility, b. The decrease of bK, vK, and DK are ascribed to the tranquilization effect by Dy3+ which strongly inter­ acts with CP. On the contrary, bDy, vDy, and DDy increase with increasing concentration of Dy3+. This may be attributed to the stronger association of Dy3+ with Cl- due to the enhanced charge asym­ metry of the two cations neighboring to the Cl-. In addition, the sequence of the calculated SEV's, D's and electrical conductivities for the various compositions were consistent with those of the referred ex­ perimental results.

scholarly journals Permeability of a Zinc-Methacrylate-Based Self-Polishing Copolymer for Use in Antifouling Coating Materials by Molecular Dynamics Simulations

Nanomaterials ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 3141
Author(s):  
Sung Hyun Kwon ◽  
Inwon Lee ◽  
Hyun Park ◽  
Seung Geol Lee
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Molecular Dynamics Simulations ◽  
Butyl Acrylate ◽  
Ethyl Acrylate ◽  
Coating Materials ◽  
Antifouling Coating ◽  
Dynamics Simulations ◽  
Insight Into ◽  
Over Time

Molecular dynamics simulations were used to investigate the solubility and permeability of H2O in a self-polishing copolymer (SPC) with two zinc methacrylate (ZMA) contents (Z2: 2 mol% ZMA; Z16: 16 mol% ZMA) and ethyl acrylate, methyl methacrylate, 2-methoxyethyl acrylate, and butyl acrylate as antifouling agents. Water was found to be more soluble in hydrated Z16 than Z2 because ZMA interacts strongly with H2O. In contrast, the diffusion coefficient of H2O in Z16 is lower than that of Z2 because H2O molecules are more constrained in the former due to strong ZMA/H2O interactions. Z16 was found to be significantly more permeable than Z2 over time. The SPC hydrated region in Z2 tends to expand toward the SPC region, while the analogous region in Z16 swelled toward both the SPC and H2O regions to leach SPC owing to the higher permeation of H2O into the SPC. These results reveal that H2O permeability can be controlled by adjusting the ZMA content, which provides insight into antifouling performance.

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