摘要
采用Ｌｅｎｎａｒｄ—Ｊｏｎｅｓ（１２—６—１）势函数计算出二苯甲酮晶格能为１０５．６ｋＪ／ｍｏｌ，与实测值１０２．４ｋＪ／ｍｏｌ基本一致。用晶体生长形态学理论计算了二苯甲酮晶体的木征形态，与等温熔体生长实验结果相吻合。过冷度△Ｔ＝０．２～１．０℃范围内晶体形态变化很小，说明等温熔体生长法能够反映有机晶体的本征形态。
Our State Key Laboratory of Solidification Processing has been and is aware of important similar activities going on all over the world. To our best knowledge, we are the first to report with certainty on the fundamental morphology (F. M. ) of benzophenone crystal.It is well known that F. M. determined from crystal grown from solution is not dependable. Even if F. M. is determined from crystal grown from vapor phase, there is still uncertainty about its validity because the existence of a thin liquid layer may cause changes in crystal morphology. In the course of our research we discover that a rarely mentioned method,the Constant-Temperature -Melt method, can enable us to determine F. M. with certainty. The main conclusions are as follows:(1) The lattice energy of benzophenone crystal calculated with the Lennard -Jones 12-6-1 potential function is 105. 6kJ/mol, which agrees very well with the experimental result of 102. 4kJ/mol.(2) The crystal morphology of benzophenone grown by Constant-Temperature-Melt method is consistent with the numerical Tesults obtained after intricate calculations on the basis of Es,hkl criterion (Table 3 and Fig. 2). This shows that F. M. is obtained with certainty.(3) The small distinction of { 111 } face size between the results of experiment and theoretical calculation is due to the adsorption of inclusions.(4) Within the range of 0. 2℃￣1.0℃, the undercooling has little influence on the cryStal morphology.
出处
《西北工业大学学报》
EI
CAS
CSCD
北大核心
1996年第2期204-207,共4页
Journal of Northwestern Polytechnical University
基金
航空科学基金
关键词
形态学
晶体生长
晶体形态
二苯甲酮
fundamental morphology, crystal growth, benzophenone
