摘要
采用修正的附着能(AE)模型预测了3-硝基-1,2,4-三唑-5酮(NTO)在真空和溶剂中的晶体形貌。研究了溶剂水、甲醇对重结晶晶体形貌控制的影响。结果表明,在真空中,NTO晶体的(100)和(001)晶面方向分子键合能量最低,是最重要的生长面,(010)晶面为极性生长面。受分子间氢键的影响,水中各晶面受抑制作用大小为(010)>(100)>(001),甲醇中为(010)>(100)≈(001)。由NTO晶体附着能和对溶剂分子的吸附作用可知,真空中晶貌由晶面法线方向的分子键链强度决定,在水、甲醇中还受极性基团同溶剂分子形成氢键的强弱、方向控制。
The modified attachment energy(AE)model was used to predicat crystal morphology in vacuum and solvent of 3-nitro-1,2,4-triazol-5-one(NTO).The influence of water and methanol on recrystallized crystal of NTO was studied.The results show that in vacuum,molecular binding energy in(100)and(001)surfaces of NTO crystal is lowest,(100)and(001)are the most important surfaces,and the(010)surface is polar growing surface.Due to the influence of H-bond,the inhibition of surfaces decreases in the order:(010)>(100)>(001)in water,and(010)>(100)≈(001)in methanol.According to the attachment energy of NTO crystal and its adsorption to solvent molecules,the crystal morphology in vacuum is controlled by strength of molecular bond in normal directions of surfaces.The crystal morphology in water and methanol is controlled by strength of molecular bond in normal directions of surfaces,and directions and strength of H-bind formed by polar group and solvent molecules.
出处
《火炸药学报》
EI
CAS
CSCD
北大核心
2014年第1期53-57,共5页
Chinese Journal of Explosives & Propellants
基金
火炸药青年基金(批准号:08020401-4)
