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Density functional theory and molecular dynamics simulation of the corrosive particle diffusion in pyrimidine and its deriv ... 1 1 Introduction 1 2 Computational details 2 2.1 Density functional theory (DFT) calculation 2 2.2 Molecular dynamics (MD) simulation 2 2.2.1 Construction models of molecules adsorption on Fe (110) 2 2.2.2 Construction models of corrosive species diffusion 3 3 Results and discussion 5 3.1 Model validation 5 3.2 DFT analysis 5 3.3 Adsorption energy analysis using MD simulation 5 3.4 Diffusion behavior 6 3.4.1 Diffusion coefficient (D) of corrosive particles 7 3.4.2 Fractional free volume (FFV) 7 3.4.3 Self-diffusion coefficient (D′) of films 9 4 Conclusions 9 CRediT authorship contribution statement 10 Declaration of Competing Interest 10 Acknowledgments 10 Data Availability statement 10 References 10
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- Language
- EN
- Category
- nonfiction
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