مشخصات پژوهش

خانه /Molecular Dynamics Simulation ...
عنوان
Molecular Dynamics Simulation of Ionic Liquid 1-Ethyl-3-Methyl Imidazolium Methyl Sulfate
نوع پژوهش مقالات در همایش ها
کلیدواژه‌ها
Density, Diffusion coefficients, Hydrogen bonding, Modeling and simulation
چکیده
Molecular dynamics simulations are employed on ionic liquid 1-ethyl-3-methylimidazolium methyl sulfate. The density, diffusion coefficient, radial distribution function and hydrogen bonding are studied that are in good agreement with experiment. Our observations indicated that cation diffusion coefficient is more than that for anion. The hydrogen bond value for CH group between two nitrogens is more than two others CH groups in imidazolium ring.
پژوهشگران حمیده باصولی (نفر اول)، فرخنده مظفری (نفر دوم)