(中南大學(xué) 化學(xué)化工學(xué)院，長(zhǎng)沙 410083)
摘 要: 選用五元雜環(huán)類化合物作為探針?lè)肿樱?I>αK=1.40，t=75 ℃，c(Na2O)=140 g/L，攪拌速度140 r/min，晶種添加量為80 g/L實(shí)驗(yàn)條件下，研究添加劑用量和種類對(duì)鋁酸鈉溶液種分過(guò)程分解率和產(chǎn)品氫氧化鋁粒度分布的影響，并結(jié)合Materials Studio軟件中的Dmol3程序?qū)μ结樂(lè)肿雍颂恰⑺臍淇反己退臍溥秽M(jìn)行幾何優(yōu)化計(jì)算，計(jì)算優(yōu)化幾何構(gòu)型、總能量、原子凈電荷數(shù)等。結(jié)果表明，隨著探針?lè)肿与s環(huán)上羥基個(gè)數(shù)的增加，添加劑對(duì)鋁酸鈉溶液種分過(guò)程的作用由明顯的促進(jìn)作用轉(zhuǎn)變成明顯的抑制作用，探針?lè)肿又醒踉觾綦姾蓴?shù)的絕對(duì)值越大，則對(duì)溶液分解的抑制作用越強(qiáng)。
關(guān)鍵字: 五元雜環(huán)類添加劑；探針?lè)肿樱讳X酸鈉溶液；分解率；粒度分布
seeded precipitation of sodium aluminate solution
（School of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China）
Abstract:Five-membered heterocycles additives were adopted as probe molecule in seeded precipitation process. The effect of the dosage and type of addtives on the decomposition ratio of sodium aluminate solution and particle size distribution (PSD) of gibbsite was investigated, on the condition of initial αK 1.40, temperature 75 ℃, sodium hydroxide concentration 160 g/L, agitation speed 140 r/min and the quantity of crystal seed 80 g/L. The molecular geometries, total energy, net atomic charges etc. of Ribose, THFA and THF were obtained using Dmol3 procedure of software Materials Studio. The results indicate that the effect of the additives changes from promoting effect to inhibitory effect when the number of hydroxyl increases. The inhibitory effect is obviously when the absolute value of oxygen atomic charge increases.
Key words: five-membered heterocycles additive; probe molecule; sodium aluminate solution; decomposition rate; particle size distribution
