摘要：

采用密度泛函理论(DFT)的PW91方法，研究了十二烷基吗啉 (DMP)分子在带缺陷的NaCl(100)和KCl(100)上的吸附情况。缺陷引入后晶体表面离子电荷发生较大变化，使得NaCl(100)表现出正电性，而KCl(100)则表现出负电性。DMP在NaCl(100)的Na顶位发生吸附，吸附能约为-157.00 kJ·mol^-1；DMP

关键词: 密度泛函理论FONT-FAMILY: Calibri,sans-serif, mso-bidi-font-size: 11.0pt, mso-bidi-font-family: 宋体, mso-font-kerning: 1.0pt, mso-ansi-language: EN-US, mso-fareast-language: ZH-CN, mso-bidi-language: AR-SA, mso-fareast-font-family: 宋体, mso-hansi-font-family: 宋体">, FONT-FAMILY: 宋体, mso-bidi-font-size: 11.0pt, mso-ascii-font-family: Calibri, mso-bidi-font-family: 宋体, mso-font-kerning: 1.0pt, mso-ansi-language: EN-US, mso-fareast-language: ZH-CN, mso-bidi-language: AR-SA">吸附FONT-FAMILY: Calibri,sans-serif, mso-bidi-font-size: 11.0pt, mso-bidi-font-family: 宋体, mso-font-kerning: 1.0pt, mso-ansi-language: EN-US, mso-fareast-language: ZH-CN, mso-bidi-language: AR-SA, mso-fareast-font-family: 宋体, mso-hansi-font-family: 宋体">, KCl, NaCl, FONT-FAMILY: 宋体, mso-bidi-font-size: 11.0pt, mso-ascii-font-family: Calibri, mso-bidi-font-family: 宋体, mso-font-kerning: 1.0pt, mso-ansi-language: EN-US, mso-fareast-language: ZH-CN, mso-bidi-language: AR-SA">烷基吗啉FONT-FAMILY: Calibri,sans-serif, mso-bidi-font-size: 11.0pt, mso-bidi-font-family: 宋体, mso-font-kerning: 1.0pt, mso-ansi-language: EN-US, mso-fareast-language: ZH-CN, mso-bidi-language: AR-SA, mso-fareast-font-family: 宋体, mso-hansi-font-family: 宋体">, FONT-FAMILY: 宋体, mso-bidi-font-size: 11.0pt, mso-ascii-font-family: Calibri, mso-bidi-font-family: 宋体, mso-font-kerning: 1.0pt, mso-ansi-language: EN-US, mso-fareast-language: ZH-CN, mso-bidi-language: AR-SA">浮选

Abstract:

The adsorption of alkylmorpholine (DMP）on NaCl and KCl crystals was studied with the density functional theory (GGA-PW91）using computer simulation, where NaCl (100）with F color center and KCl (100）with O^-₂ defect.The charges of ions on NaCl(100）are changed to positive by F color center, while the charges of ions on KCl (100）are changed to negative by O^-₂.The adsorption energy of DMP on Na-top is -157.00 kJ·mol^-1 and that on KCl (100）with O^-₂ is -59.14 kJ·mol^-1.Therefore, DMP can be adsorbed on both NaCl and KCl, and the interaction between NaCl and DMP is stronger.The flotation experiments on the overflow potash ore containing alkylmorpholine indicate that the flotation recovery for NaCl is high, while the recovery of KCl is low.This result reflects different adsorption characteristics of DMP on surfaces of NaCl and KCl, which corroborates the result of computer simulation.

Key words: 密度泛函理论FONT-FAMILY: Calibri,sans-serif, mso-bidi-font-size: 11.0pt, mso-bidi-font-family: 宋体, mso-font-kerning: 1.0pt, mso-ansi-language: EN-US, mso-fareast-language: ZH-CN, mso-bidi-language: AR-SA, mso-fareast-font-family: 宋体, mso-hansi-font-family: 宋体">, FONT-FAMILY: 宋体, mso-bidi-font-size: 11.0pt, mso-ascii-font-family: Calibri, mso-bidi-font-family: 宋体, mso-font-kerning: 1.0pt, mso-ansi-language: EN-US, mso-fareast-language: ZH-CN, mso-bidi-language: AR-SA">吸附FONT-FAMILY: Calibri,sans-serif, mso-bidi-font-size: 11.0pt, mso-bidi-font-family: 宋体, mso-font-kerning: 1.0pt, mso-ansi-language: EN-US, mso-fareast-language: ZH-CN, mso-bidi-language: AR-SA, mso-fareast-font-family: 宋体, mso-hansi-font-family: 宋体">, KCl, NaCl, FONT-FAMILY: 宋体, mso-bidi-font-size: 11.0pt, mso-ascii-font-family: Calibri, mso-bidi-font-family: 宋体, mso-font-kerning: 1.0pt, mso-ansi-language: EN-US, mso-fareast-language: ZH-CN, mso-bidi-language: AR-SA">烷基吗啉FONT-FAMILY: Calibri,sans-serif, mso-bidi-font-size: 11.0pt, mso-bidi-font-family: 宋体, mso-font-kerning: 1.0pt, mso-ansi-language: EN-US, mso-fareast-language: ZH-CN, mso-bidi-language: AR-SA, mso-fareast-font-family: 宋体, mso-hansi-font-family: 宋体">, FONT-FAMILY: 宋体, mso-bidi-font-size: 11.0pt, mso-ascii-font-family: Calibri, mso-bidi-font-family: 宋体, mso-font-kerning: 1.0pt, mso-ansi-language: EN-US, mso-fareast-language: ZH-CN, mso-bidi-language: AR-SA">浮选