Scholarlink

Three film-forming amines (FFA) of octadecylamine (ODA), octadecyl-propylenediamine (OPDA) and octadecyldiallyl-triamine (ODTA) were selected as the research objects, and the adsorption behavior of FFA on the surface of 20G carbon steel was studied by means of molecular simulation. The results show that the first layer adsorption free energy of ODA, OPDA and ODTA on the Fe (110) crystal surface is − 175.15 kcal/mol, − 208.81 kcal/mol and − 236.74 kcal/mol, respectively, with the spontaneous adsorption trend gradually enhanced. The N atom on the amine group in the FFA molecule forms a covalent bond with the Fe atom on the surface of carbon steel by chemical adsorption. With the increase of the number of amine groups in a single FFA molecule, the adsorption structure becomes more stable by multi-site chemisorption with Fe surface by multiple N heteroatoms. The results can provide a theoretical basis for the molecular design of membrane forming amines.

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Adsorption Behavior of Film-Forming Amines on Surface of Condenser Main Tubes of Pressurized Water Reactors Based on Molecular Simulation

  • 会议论文

  • 发表日期：

    2026年

查看全文
  • Can-shuai Liu,
  • Yan Xiao,
  • Zhao-hui Tian,
  • Yun Sun

摘要

Three film-forming amines (FFA) of octadecylamine (ODA), octadecyl-propylenediamine (OPDA) and octadecyldiallyl-triamine (ODTA) were selected as the research objects, and the adsorption behavior of FFA on the surface of 20G carbon steel was studied by means of molecular simulation. The results show that the first layer adsorption free energy of ODA, OPDA and ODTA on the Fe (110) crystal surface is − 175.15 kcal/mol, − 208.81 kcal/mol and − 236.74 kcal/mol, respectively, with the spontaneous adsorption trend gradually enhanced. The N atom on the amine group in the FFA molecule forms a covalent bond with the Fe atom on the surface of carbon steel by chemical adsorption. With the increase of the number of amine groups in a single FFA molecule, the adsorption structure becomes more stable by multi-site chemisorption with Fe surface by multiple N heteroatoms. The results can provide a theoretical basis for the molecular design of membrane forming amines.