Initial Water Adsorption Property of Manganese-Doped Belite by First-Principles Calculation
作者: Ryoji Sakurada Masami Uzawa Yoshifumi Hosokawa Syun-ichiro Uchida Yoshiyuki Kawazoe Rodion Vladimirovich Belosludov Aaditya Manjanath Abhishek Kumar Singh
刊名: Journal of Civil Engineering and Architecture Research, 2017, Vol.4 (5)
来源数据库: Ethan Publishing Company
关键词: BeliteManganese atomWater adsorptionFirst-principles calculation.
原始语种摘要: The belite-rich cement makes it possible to further reduce the environmental impact of CO2 emission during manufacture of cement due to lower feed temperature of belite as compared to alite. However, belite reacts slower with water. It needs to activate the hydration reaction of belite itself. The addition of small amount of trace elements can change the inherent hydraulic activity and structural stability of belite. This study describes the numerical simulation of the effect of manganese Mn as a trace element on the initial water adsorption onto Β-C2S (beta-form Belite) surface from the first-principles calculation based on density functional theory and the pseudo potential method. The surface of the Β-C2S was constructed from the 2 × 1 × 2 slab forming of two Β-C2S layers with a vacuum...
全文获取路径: Ethan Publishing Company 

  • Adsorption 吸附
  • adsorption 吸附
  • coordination 配位
  • initial 开首字母
  • hydraulic 水力的
  • trace 痕迹
  • above 在上面
  • impact 冲击碰撞
  • value 
  • reduce 减少