Research on Screening of TKX-50 Cocrystal Formers
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摘要:为了筛选TKX-50共晶的配体,提出采用分子间位点配对的方法。首先验证了分子间位点配对的方法适用于盐类共晶配体的筛选,然后分别计算了TKX-50分子晶体和13种含能分子晶体的最大分子间位点配对能,根据计算结果对配体进行筛选,得出TNX、RDX、D炸药3种晶体不能与TKX-50形成共晶,剩余10种晶体则可能与TKX-50形成共晶的结论。
Abstract:In order to screen TKX-50 cocrystal formers, the method of intermolecular site pairing energy was proposed. On the basis of previous studies, the method of intermolecular site pairing was verified, therefore, the maximum intermolecular site pairing energy of TKX-50 molecular crystals and 13 energetic molecular crystals, were calculated by intermolecular site pairing method. The formers were screened according to the calculation results, and then it is concluded that the three crystals of TNX, RDX and D explosives can not form cocrystal with TKX-50, and the remaining 10 crystals may form cocrystal with TKX-50.
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