A Theoretical Model for the Scattering of I2 Molecule from a Perfluoropolyeter Liquid Surface
نویسندگان
چکیده
Neste trabalho desenvolvemos um modelo do potencial de interação para simulação de experimentos de espalhamento de um feixe de moléculas de I2 sobre a superfície do líquido polimérico poliéterperfluorado e resolvemos a dinâmica do processo de colisão usando o método das trajetórias clássicas. A energia transferida no processo para os modos vibracionais da molécula de I2 e para o líquido foram investigados como função dos parâmetros do potencial.
منابع مشابه
The theoretical study of adsorption of HCN gas on the surface of pristine, Ge, P and GeP-doped (4, 4) armchair BNNTs
In this research, the effects of HCN adsorption on the surface of the pristine, Ge, P, and GeP doped boron nitride nanotube (BNNTs) are investigated by using density function theory at the B3LYP/6–31G(d, p) level of theory. At the first step, we consider different configurations for adsorbing HCN molecule on the surface of BNNTs. The optimized models are used to calculate the structural, electr...
متن کاملA Simple Theoretical Model for Prediction of Phase Inversion
Phase inversion in liquid-liquid dispersions corresponds to the transitional boundary between Oil-in-Aqueous dispersion and Aqueous-in-Oil dispersion. A theoretical model based on simple assumptions was proposed to predict phase inversion point, ambivalence region and the hysteresis effect of inversion. Experimental data from the literature were used to validate the model and results were c...
متن کاملCO Adsorption on the V (100) Surface: A Density Functional Study
Adsorption of CO molecule on the Vanadium surface has been studied by using of the DFT method with LANL2DZ,6-31G* and 6-31G** basis sets by GGA approximation of theory. Using periodic first principles simulations we investigate the interaction of oxygen molecule with regular V (100) surface. The limitation of this approach is the use of thin metallic slabs with a limited range for their coverag...
متن کاملChemisorption of Pyrimidine Nucleotide Onto Exterior Surface of Pristine B12N12 Nanocluster: A Theoretical Study
In this research, the interaction of pyrimidine molecule with pristine B12N12 nanocluster is studied in different phases to understand the effect of environment on the electronic properties of the designated adsorption complexes. To this end, the pyrimidine adsorption over B12N12 in the gas phase and water medium is investigated using density functional theory (DFT) at the B97D/6-31+G(d,p) leve...
متن کاملاندازهگیری مشاهده‌پذیرهای کانال تجزیه سه‌جسمی برای بخشی از فضای فاز پراکندگی دوترون- دوترون در انرژی برنوکلئون
Information obtained from nucleus as a bound system of nucleons and from nucleon-nucleon scattering experiments is a strong tool for studying various aspects of nuclear forces. Deuteron-deuteron scattering as a four-nucleon system can provide useful information. So, scattering experiment of a polarized beam of deuteron with kinetic energy of65 MeV/nucleon from a liquid-deuterium target was done...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 1999