【摘要】 利用临界pH法,研究循环冷却水中氨基三亚甲基膦酸(ATMP)对CaCO3结晶介稳区增加宽度的影响;用分子模拟研究ATMP在方解石晶面5个生长面(110)、(104)、(102)、(113)和(202)上的优先吸附位点,利用蒙特卡罗方法计算ATMP与方解石不同晶面相互作用的结合能。结果表明:ATMP与方解石晶面上的结合能由大到小顺序为E b(110)>E b(113)>E b(102)>E b(104)>E b(202);ATMP低浓度时,各晶面的吸附阻垢作用基本相当,ATMP高浓度时,(102)、(202)晶面对吸附阻垢效果的贡献较大;结合能与在相应晶面上作用后ATMP构型量化参数(能隙ΔE、偶极矩μ和范德华表面体积V VDW)的关系为E b=1.207-0.226ΔE-0.638μ-0.574V VDW(R2=0.995)。更多还原

【Abstract】 The increase of calcium carbonate crystallization metastable zone was investigated by determining the critical pH value of simulation circulating cooling water with amino trimethylene phosphonic acid( ATMP). The interaction energy of ATMP with calcite surface( 110),( 104),( 102),( 113),( 202) was calculated by a Monte Carlo method. Results indicated that the binding energy had the sequence of E b( 110) > E b( 113) > E b( 102) > E b( 104) > E b( 202). ATMP adsorption chance on each calcite surface was similar on low concentration while the adsorption chance on calcite surface( 102) and( 202) was more on higher concentrations; the relationship of binding energy and the configuration parameters( energy gap( ΔE),dipole monent( μ) and Van der Waals volume( V VDW)) of the adsorbed ATMP was E b = 1. 207- 0. 226ΔE-0. 638μ- 0. 574 V VDW( R2= 0. 995).更多还原