Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, People's Republic China.
J Mol Model. 2013 Jun;19(6):2391-7. doi: 10.1007/s00894-013-1786-z. Epub 2013 Feb 15.
The solubility parameters of TNAD, HMX, RDX, DINA, DNP propellants were predicted by molecular dynamics (MD) simulation in order to evaluate the miscibility of TNAD and the other four propellants. The results show that the order of miscibility is TNAD/DINA > TNAD/DNP > TNAD/RDX > TNAD/HMX from the analysis of miscibility. The densities and binding energies of TNAD/propellants blends were further investigated. The results indicate that the better the miscibility between TNAD and the propellants, the smaller the variation of the density rate. The larger the intermolecular interaction, the better the miscibility between components. The analysis of radial distribution function shows that the main interaction ways between TNAD and other energetic components are short-range interactions.
采用分子动力学（MD）模拟预测了 TNAD、HMX、RDX、DINA、DNP 推进剂的溶解度参数，以评估 TNAD 与其他四种推进剂的混溶性。结果表明，从混溶性分析可知，混溶性顺序为 TNAD/DINA＞TNAD/DNP＞TNAD/RDX＞TNAD/HMX。进一步研究了 TNAD/推进剂混合物的密度和结合能。结果表明，TNAD 与推进剂之间的混溶性越好，密度变化率越小。分子间相互作用越大，组分之间的混溶性越好。径向分布函数的分析表明，TNAD 与其他含能组分之间的主要相互作用方式是短程相互作用。
