A Study of the Adsorption and Diffusion Behavior of a Single Polydimethylsiloxane Chain on a Silicon Surface by Molecular Dynamics Simulation
نویسندگان
چکیده
منابع مشابه
Molecular dynamics studies of straight-chain alkanes diffusion in SiO2 ceramic versus Bosanquet formula
Molecular Dynamics (MD) simulations were applied to calculate self-diffusion coefficients (Di ) and heats of adsorption for ethane, propane and n-butane. The simulations were done in temperature range of 300-525 K for various concentrations inside the pores of silicalite type zeolite. The calculated values of self-diffusion coefficients and heats of adsorption resulted from the current wo...
متن کاملEffects of Aluminum Incorporation in Tobermorite Structure on Chloride Diffusion: A Molecular Dynamics Simulation Study
In this paper, the effects of different aluminum to silicon ratios in silicate chains of calcium silicate hydrates (C-S-H) are evaluated on the diffusion coefficient of chloride ions by molecular dynamics method. Tobermorite is a crystalline phase that is used for studying C-S-H properties in nano scale, because of its analogous chemical composition to C-S-H. Aluminum incorporation in C-S-H and...
متن کاملA DFT and Molecular Dynamics Study on Inhibitory Action of Three Amine Derivatives on Corrosion of Carbon Steel
Inhibition efficiencies of three amine derivatives (Diethylenetriamine (I), Triethylenetetramine (II), and Pentaethylenehexamine (III)) have been studied on corrosion of carbon steel using density functional theory (DFT) method in gas phase. Quantum chemical parameters such as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), hardness (η), po...
متن کاملMolecular Dynamics Simulation of Water in Single WallCarbon Nanotube
The overall aim of this study is to calculate some water properties in the single wall carbon naotubes (SWCNT) and compare them to the bulk water properties to investigate the deviation of water properties inside the SWCNT from those in the bulk. Here some physical and transport properties of water molecules in the single wall carbon nanotube were reported by performing molecular dynamics (MD) ...
متن کاملSynthesis of the Silicon Inverted Nano- Pyramid and Study of Their Self- Cleaning Behavior
In this paper, synthesis of inverted nano-pyramids on a single crystal silicon surface through a simple and cost-effective wet chemical method is surveyed. These structures were synthesized by MACE process using Cu as the assisted metal in the solution of copper nitrate, hydrogen peroxide and hydrofluoric acid for different etching times. FE-SEM images of the samples show that time is an import...
متن کامل