α-5,5'-联四唑-1,1'-二氧氨盐的晶体形貌理论模拟

Theoretical simulation of crystal morphology of ammonium salt of α-5,5′-bistetrazole-1,1′-diolate

利用Materials studio 6.0软件Morphology模块中的Growth Morphology方法进行α-5,5’-联四唑-1,1’-二氧氨盐(α-ABTOX)晶体形态的模拟,得到形态学上重要的生长晶面、各晶面的附着能、表面原子分布及表面电荷等参数。在Forcite模块Compass力场下模拟了α晶形的ABTOX(α-ABTOX)在丙酮、N,N-二甲基甲酰胺(DMF)、二甲基亚砜(DMSO)、乙醇、水等5种不同溶剂中的晶体生长形貌,结果表明,α-ABTOX在丙酮和DMF溶液中模拟得到的晶体为柱状,而在DMSO溶液中为长针状,在水中为无锥角的梭子状,在乙醇溶液中为正方形。

The Growth Morphology method in the Morphology module of Materials studio 6.0 software was used to simulate the crystal morphology of ammonium salt of α-5,5′-bistetrazole-1,1′-diolate (α-ABTOX).The morphologically important parameters such as the growth crystal surface,the adhesion energy of each crystal surface,the surface atomic distribution,the surface charge and so on were obtained.The crystal growth morphologies of the α-crystalline form of ABTOX (α-ABTOX) in five different solvents,including acetone,N,N-dimethyl formamide (DMF),dimethyl sulfoxide (DMSO),ethanol,water and so on were simulated under the Compass force field in the Forcite module.The results show that the crystals obtained by simulation of α-ABTOX in acetone and DMF solutions are columnar,while in DMSO solution they are long needles,in water they are pikes with no cone angle,and in ethanol solution they aresquare.