A molecular dynamics study of 1,1-diamino-2,2-dinitroethylene (FOX-7) crystal using a symmetry adapted perturbation theory-based intermolecular force field
A molecular dynamics study of 1,1-diamino-2,2-dinitroethylene (FOX-7) crystal using a symmetry adapted perturbation theory-based intermolecular force field
复制标题
DOI：
10.1039/c1cp21342c
复制
发表时间：
2011-01-01
影响因子：
3.3
通讯作者：
Szalewicz, Krzysztof
中科院分区：
文献类型：
--
作者：
Taylor, DeCarlos E.;Rob, Fazle;Szalewicz, Krzysztof
基于Kohn-Sham密度泛函理论（SAPT（DFT））对FOX-7分子的描述，采用对称性微扰理论，建立了FOX-7分子的二聚体势能函数.在增广双zeta基组中计算了1008个二聚体构型的相互作用能，并拟合到库仑加白金汉exp-6形式的原子-原子分子间势能函数。利用该势函数对FOX-7晶体进行了等温-等应力分子动力学模拟，研究了FOX-7晶体的结构和热/压响应。模拟的结构是非常好的协议与实验和计算的热/压力响应的晶体显示出显着的各向异性相对于结晶方向，与实验观察。结果表明，SAPT（DFT）是一种很好的研究含能分子晶体分子间相互作用势的方法。
A dimer potential energy function for 1,1-diamino-2,2-dinitroethylene (FOX-7) has been developed using symmetry adapted perturbation theory based on a Kohn-Sham density functional theory description of the monomers [SAPT(DFT)]. Interaction energies of 1008 dimer configurations were computed in an augmented double zeta basis set and fitted to an atom-atom intermolecular potential energy function of Coulomb plus Buckingham exp-6 form. The potential was used in isothermal-isostress molecular dynamics simulations to study the structure and thermal/pressure response of FOX-7 crystal. The simulated structure is in very good agreement with experiment and the computed thermal/pressure response of the crystal shows significant anisotropy with respect to crystallographic direction, in-line with experimental observations. It is concluded that SAPT(DFT) is an excellent method for development of intermolecular potentials for energetic molecular crystals.