预测HMX在溶液生长下的晶习

Predicting the Habits of Solution-Grown HMX Crystal

附着能模型预测环四亚甲基四硝胺(HMX)在真空中的生长晶习面为(0 1 1)、(1 1-1)、(1 0 0)、(1 0-2)和(0 2 0)。本文运用分子动力学模拟碳酸丙烯酯(PC)溶剂对环四亚甲基四硝胺(HMX)真空生长晶习的影响,并采用修正的附着能模型预测其在溶液中的生长晶习;利用冷却结晶法析出环四亚甲基四硝胺晶体,并用光学显微镜表征晶习,将实验得到的晶习与预测的晶习进行比较,发现理论预测和实际生长习性吻合的非常好。

Attachment energy model predicted growth habits containing （011 ）, （ 11 - 1 ）, （ 1 0 0）, （ 1 0 - 2 ） and （0 2 0） of octahydro - 1,3, 5, 7 - tetranitro - 1,3,5, 7 - tetrazocine （HMX） crystal. The moleculer dynamic was applied to simulate the influence of propylene carbonate solvent on habit face. The corrected attachment energy model was adopted to predict growth habits in the solvent. HMX crystal was produced with cooling crystallization method, and the habits of crystal by the optical microscope. Comparing the habits from calculation and one from experiment, they were found to provide a good match.