私密直播全婐app免费大渔直播,国产av成人无码免费视频,男女同房做爰全过程高潮,国产精品自产拍在线观看

相關鏈接
聯系方式
  • 通信地址:上海市閔行區東川路800號
  • 郵編:200240
  • 電話:021-54742665
  • 傳真:
  • Email:chunyangyu@sjtu.edu.cn
當前位置:> 首頁 > 論文著作 > 正文
Sr2+和Ba2+水分子體系結構和結合能的從頭算和ABEEM/MM研究
作者:Yan Liu, Fang-Fang Wang, Chun-Yang Yu, Cui Liu, Li-Dong Gong*, Zhong-Zhi Yang
關鍵字:Hydrated metal cation cluster,Ion solvation,Ab initio method,ABEEM/MM fluctuating charge molecular force field,Interaction energy
論文來源:期刊
具體來源:Acta Phys. –Chim. Sin. 2011, 27, 379-387.
發表時間:2011年
Hydrated clusters of Sr2+/Ba2+(H2O)n (n=1-6) were investigated by theab initiomethod and the ABEEM/MM fluctuating charge molecular force field. ABEEM/MM potential functions of cation-water interactions were constructed based on the stable structures and binding energies of the hydrated clusters were obtained. The results from ABEEM/MM are consistent with those from theab initio method. Furthermore, Sr2+ and Ba2+ aqueous solutions were studied by ABEEM/MM molecular dynamic simulations. Results show that for the Sr2+ aqueous solution the first and second peaks of the SrO radial distribution function (RDF) are located at 0.257and0.464nm, respectively. The coordination numbers of the water molecules for the first and second hydration shells are9.2and11.4, respectively. For the Ba2+ aqueous solution, the first and second peaks of the BaO RDF are located at 0.269 and 0.467nm, respectively. The coordination numbers of water molecules for the first and second hydration shells are 9.9 and 12.4,
respectively. These results also show good consistency with experimental observations and other theoretical simulations. Compared with the external water molecules, the water molecules in the first hydration shell are evidently polarized by the cation and their O―H bond lengths are stretched while the HOH bond anglesare found to be reduced.

主站蜘蛛池模板: 出国| 晋城| 滕州市| 元朗区| 新乐市| 奉贤区| 获嘉县| 南澳县| 政和县| 潼关县| 山阴县| 定西市| 河东区| 托里县| 吐鲁番市| 鹿邑县| 通山县| 湛江市| 巩义市| 汶上县| 宿迁市| 屏东县| 酉阳| 岫岩| 福泉市| 宁远县| 南汇区| 当雄县| 义马市| 九台市| 札达县| 紫金县| 崇义县| 嘉义县| 雷山县| 东海县| 共和县| 鄄城县| 察哈| 姚安县| 荆门市|