摘要循环冷却水系统的结垢大大降低传热效率，增加能耗，与当今倡导的节能减耗、 节水减排等理念背道而驰，因此换热设备除垢是涉及国民经济众多产业的一个急需解 决的问题。添加阻垢剂是目前常用的循环水阻垢方法。84437

本论文运用了分子动力学(MD)方法研究了五种循环水系统中常用的含 N 有机膦 系阻垢剂：AMP（氨基亚甲基膦酸）、NDP（氨基二亚甲基膦酸)、NTMP（氨基三 亚甲基膦酸)、EDTMP（乙二胺四亚甲基膦酸)、TDTMP（丁二胺四亚甲基膦酸)对 BaSO4 的四个主要生长面的阻垢作用机理。通过计算模拟这五种阻垢剂与 BaSO4 垢的 相互作用，结果显示：五种目标分子与硫酸钡的四个主要生长晶面相互之间的作用主 要是向外界放热，之间的结合能都小于零，在作用过程之中，静电相互作用占主导地 位，范德华作用力总是比静电相互作用小很多。如果想要得到更好的阻垢效果，那么 在阻垢剂分子中需要更多的膦酸基团个数，在将结合能进行平衡修正之后的结果显示 阻垢剂分子对硫酸钡垢的阻垢效果强弱顺序为 TDTMP > EDTMP > NTMP > NDP > AMP。与此同时，作用机理研究结果还表明，酸钡垢晶面的稳定性排序为(0 1 0) > (21 0) > (0 1 1) > (1 0 0)，说明晶面生长速率和稳定性是相反的。

毕业论文关键词：循环水；BaSO4；有机膦系阻垢剂；阻垢机理

Abstract Scaling of circulating cooling water system greatly reduces the heat transfer efficiency, increases the energy consumption, it drew further apart from energy saving and consumption reduction, water saving and emission reduction and any other ideas。 So, heat exchange equipments’ descaling is an urgent problem involved in many industries of the national economy。 At present, adding scale inhibitor is used frequently to resist scales。

In this paper, the molecular dynamics (MD) method is used to study the scale inhibition performance and its action mechanism of five kinds of scale inhibitor containing N organic phosphorus to four main growth surface of BaSO4, which are commonly used in the industrial circulating cooling water system。 The interaction between these five scale inhibitors and BaSO4 scale showed that the binding energy of the target molecule and the four main growth planes of the barium sulfate are all negative, the  interaction  is exothermic process, mainly electrostatic interaction plays a dominant role, the impact is far greater than the Fan Dehua force。 If you want to get a better scale inhibition effect, there should be more phosphoric acid groups in the scale inhibitor molecule, the total binding energy showed that the scale inhibition effect of the organic phosphorus molecule on the barium sulfate scale was TDTMP > EDTMP > NTMP > NDP > AMP 。 At the same time, the effect mechanism of the results also showed that, the stability of the crystal surface is sorted to (0 1 0) > (2 1 0) > (0 1 1) > (1 0 0), it also showed that the growth rate and stability of the crystal face are opposite。

Keywords: Circulating water; BaSO4; Scale inhibitor of organic phosphorus; Scale inhibition mechanism

目 录

第一章 绪论 1

1。1 课题背景及意义 1

1。2 工业循环冷却水 1

1。2。1 冷却水系统 1

1。2。2 冷却水水质及其特点 2

1。2。3 水垢的形成 3