Using molecular dynamics (MD) simulation, the diffusion of oxygen, methane, ammonia and carbon dioxide in water was simulated in the canonical NVT ensemble, and the diffusion coefficient was analyzed by the clustering...Using molecular dynamics (MD) simulation, the diffusion of oxygen, methane, ammonia and carbon dioxide in water was simulated in the canonical NVT ensemble, and the diffusion coefficient was analyzed by the clustering method. By comparing to the conventional method (using the Einstein model) and the differentiation-interval variation method, we found that the results ob- tained by the clustering method used in this study are more close to the experimental values. This method proved to be more reason- able than the other two methods.展开更多
The absorption of one to six ammonia molecules by the （H2O）50 cluster is studied by the molecular dynamics method under near-atmospheric conditions. The capture of NH 3 molecules by a water cluster produces an incre...The absorption of one to six ammonia molecules by the （H2O）50 cluster is studied by the molecular dynamics method under near-atmospheric conditions. The capture of NH 3 molecules by a water cluster produces an increase in the integrated intensity of IR absorbance, substantially decreases emission power in the frequency range of 0≤ω≤3500cm-1,and transforms a continuous reflectance spectrum into a banded one. Adsorption of ammonia molecules by water clusters greatly diminishes the number of electrons that are active with respect to electromagnetic radiation. The present results are also compared with the experimental findings wherever available.展开更多
文摘Using molecular dynamics (MD) simulation, the diffusion of oxygen, methane, ammonia and carbon dioxide in water was simulated in the canonical NVT ensemble, and the diffusion coefficient was analyzed by the clustering method. By comparing to the conventional method (using the Einstein model) and the differentiation-interval variation method, we found that the results ob- tained by the clustering method used in this study are more close to the experimental values. This method proved to be more reason- able than the other two methods.
文摘The absorption of one to six ammonia molecules by the （H2O）50 cluster is studied by the molecular dynamics method under near-atmospheric conditions. The capture of NH 3 molecules by a water cluster produces an increase in the integrated intensity of IR absorbance, substantially decreases emission power in the frequency range of 0≤ω≤3500cm-1,and transforms a continuous reflectance spectrum into a banded one. Adsorption of ammonia molecules by water clusters greatly diminishes the number of electrons that are active with respect to electromagnetic radiation. The present results are also compared with the experimental findings wherever available.
