含N有机膦系阻垢剂与碳酸钙相互作用的MD研究
毕业论文关键词：循环冷却水；有机膦分子；阻垢机理；分子动力学
Abstract In this paper, the use of molecular dynamics (MD) simulation of industrial circulatingcooling water five kind of commonly used organophosphorus compounds: diaminomethylene diphosphate (NDP), amino trimethylene phosphonic acid (NTMP),ethylenediamine tetramethylene phosphoric acid (EDTMP) and hexamethylene diaminetetramethylene phosphate HDTMP and ethylene triamine pentamethylene phosphate(DTPMP)scale inhibition mechanism.The interaction of scale inhibitor and calcium carbonate crystal form showed that thetarget molecule and the calcite surface formed a strong adsorption. From the bindingenergy data, the main electrostatic interaction is dominant, the impact is much greater thanthe Fan Dehua force. The total binding energy showed that the scale inhibition effect oforganic phosphate molecules on the strength of calcium carbonate scale is DTPMP >HDTMP > EDTMP > NTMP > > NDP. The more the number of phosphate groups is found,the greater the relative binding energy is, the better the scale inhibition effect is. The samenumber of scale inhibitor molecules, the longer the carbon chain, the effect is relativelygood. From the interaction details can be seen, the oxygen atom of the calcium ions and thesurface of the crystal phosphate groups formed strong electrostatic interaction, occupy theoriginally free state CO32-on the crystal surface active growth space, hinder the normalgrowth of lattice, thus inhibiting the formation of crystal. At the same time, the effectivedistance between the O atom and the surface of the crystal was measured. It was found thatthe Ca2+ ion Jian Changxiang was close to the actual Ca-O ion, and the Ca-O ion bondformed between the crystal surface and the inhibitor added.The main growth surface of the target molecule and the CaCO3 crystal was studied bythe same method and condition. The results showed that the other 4 molecules except NDPcould be in different degrees with the CaCO3 crystal form. Obtained according to amodified merge data and phosphate molecules on CaCO3 scale inhibition action of strongDTPMP > HDTMP > EDTMP > NTMP > NDP. at the same time, compared with differentcrystal surfaces with phosphoric acid molecules, the binding energy, crystal face more unstable, more prone to lattice conversion, grow faster.
Keywords: circulating cooling water; an organic phosphorus molecules; inhibitionmechanism; molecular dynamics
目录
第一章绪论1
1.1课题研究的意义-1
1.2工业循环冷却水系统-1