Theoretical Investigations on Graphite Oxide Immersed in Water or Methanol  

对浸入水或甲醇中的石墨氧化物的理论研究

作　　者：耿皖皖 赵文辉[1] 袁岚峰[1] 

机构地区：[1]中国科学技术大学合肥微尺度物质科学国家实验室(筹),合肥230026

出　　处：《Chinese Journal of Chemical Physics》2014年第1期9-14,I0003,共7页化学物理学报（英文）

基　　金：ACKNOWLEDGMENTS This work is supported by the National Natural Science Foundation of China （No.20603032, No.20733004, No.21121003, No.91021004, and No.20933006）, the Ministry of Science and Technology of China （No.2011CB921400）, the National Excellent Doctoral Dissertation of China （No.200736）, the Fundamental Research Funds for the Central Universities （No.WK2340000006, No.WK2060140005, and No.WK2060030012）, and the USTC-HP HPC project.

摘　　要：Different structures of graphite oxide （GO） with and without water are optimized by density functional theory. Without H20 in interlayer space, the optimized interlayer distances are about 6A, smaller than the experimental values of 6.5-7A. On the other hand, the interlayer distances of hydrated graphite oxide structures are in good agreement with experimental observations. Based on the optimized GO structures, we then simulate the immersion of GO in water or methanol by molecular dynamics. For the dry GO, water and methanol molecules do not enter the nanopore. While for the hydrated GO, the liquid molecules enter the interlayer space and enlarge the interlayer distance, semi-quantitatively reproducing the experimental phenomena.

关 键 词：Graphite oxide IMMERSION Density functional theory Molecular dynamics 

分 类 号：O6[理学—化学]