Analysis of molecular diffusion in resist polymer films simulated by molecular dynamics

1999 ◽  
Author(s):  
Minoru Toriumi ◽  
Takeshi Ohfuji ◽  
Masayuki Endo ◽  
Hiroaki Morimoto
Keyword(s):  
Molecular Dynamics ◽  
Polymer Films ◽  
Molecular Diffusion

Temperature dependence of acid molecular diffusion in resist polymer films simulated by molecular dynamics

2000 ◽  
Author(s):  
Minoru Toriumi ◽  
Ichiro Okabe ◽  
Takeshi Ohfuji ◽  
Masayuki Endo ◽  
Hiroaki Morimoto
Keyword(s):  
Molecular Dynamics ◽  
Temperature Dependence ◽  
Polymer Films ◽  
Molecular 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.

scholarly journals Molecular Dynamics Study of the Adhesion between End-Grafted Polymer Films II —Effect of Grafting Density—

2006 ◽  
Vol 39 (1) ◽  
pp. 73-80 ◽  
Author(s):  
Hiroshi Morita ◽  
Haruki Miura ◽  
Masamichi Yamada ◽  
Tetsuo Yamaguchi ◽  
Masao Doi
Keyword(s):  
Molecular Dynamics ◽  
Polymer Films ◽  
Grafted Polymer ◽  
Grafting Density

Molecular Diffusion Processes in Crystalline Microporous Materials

1998 ◽  
Vol 527 ◽  
Author(s):  
G. Sastre ◽  
A. Corma ◽  
C. R. A. Catlow
Keyword(s):  
Molecular Dynamics ◽  
Chemical Composition ◽  
Diffusion Coefficients ◽  
Molecular Diffusion ◽  
Diffusion Processes ◽  
Diffusion Path ◽  
Microporous Structure ◽  
Microporous Material ◽  
Para Xylene ◽  
Channel Systems

ABSTRACTAtomistic Molecular Dynamics are used to simulate diffusion of hydrocarbons inside the microporous structure of siliceous zeolite CIT-I, with chemical composition SiO2. CIT-1 is a crystalline microporous material containing channels formed by rings containing 12 and 10 Si atoms (Figure 1). The dimensions of these two channel systems are sufficient to cause substantial differences in the diffusion of para-xylene and ortho-xylene. Diffusion coefficients as a function of loading of each isomer, and activation energies have been calculated from the simulations. The effect of the isomer size in the diffusion path is also analysed.

Molecular dynamics simulation insight into the temperature dependence and healing mechanism of an intrinsic self-healing polyurethane elastomer

2020 ◽  
Vol 22 (31) ◽  
pp. 17620-17631
Author(s):  
Xianling Chen ◽  
Jing Zhu ◽  
Yanlong Luo ◽  
Jun Chen ◽  
Xiaofeng Ma ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Hydrogen Bonds ◽  
Molecular Diffusion ◽  
Healing Process ◽  
The Self ◽  
Dynamics Simulation ◽  
Polyurethane Elastomer ◽  
Self Healing ◽  
Insight Into

The changes in the type and number of hydrogen bonds as well as the microscopic behavior of molecular diffusion in the self-healing process of polyurethane are revealed.

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