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OALib Journal期刊
ISSN: 2333-9721
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循环冷却水中atmp与方解石表面相互作用的机制
DOI: 10.3969/j.issn.1671-7627.2014.01.019, PP. 102-106
Keywords: 阻垢剂,方解石,分子模拟
Abstract:
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eb(110)>eb(113)>eb(102)>eb(104)>eb(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vvdw)的关系为eb=1.207-0.226δe-0.638μ-0.574vvdw(r2=0.995)。
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