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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Investigations of the Intermolecular Forces between RDX and Polyethylene by Force-Distance Spectroscopy and Molecular Dynamics Simulations
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Investigations of the Intermolecular Forces between RDX and Polyethylene by Force-Distance Spectroscopy and Molecular Dynamics Simulations

机译：力-距离谱法和分子动力学模拟研究RDX与聚乙烯之间的分子间力

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摘要

The development of novel nanoenergetic materials with enhanced bulk properties requires an understanding of the intermolecular interactions occurring between molecular components. We investigate the surface interactions between 1,3,5-trinitro-1,3,5- triazacyclohexane (RDX) and polyethylene (PE) crystals on the basis of combined use of molecular dynamics (MD) simulations and force-distance spectroscopy, in conjunction with Lifshitz macroscopic theory of van der Waals forces between continuous materials. The binding energy in the RDX-PE system depends both on the degree of PE crystallinity and on the RDX crystal face. Our MD simulations yield binding energies of approximately 132 and 120 mJ/m2 for 100% amorphous and 100% crystalline PE on RDX (210), respectively. The average value is about 36% greater than our experimental value of 81 ± 15 mJ/m~2 for PE (~48% amorphous) on RDX (210). By comparison, Liftshitz theory predicts a value of about 79 mJ/m2 for PE interacting with RDX. Our MD simulations also predict larger binding energies for both amorphous and crystalline PE on RDX (210) compared to the RDX (001) surface. Analysis of the interaction potential indicates that about 60% of the binding energy in the PE-RDX system is due to attractive interactions between H_(PE)-O_(RDX) and C_(PE)-N_(RDX) pairs of atoms. Further, amorphous PE shows a much longer interaction distance than crystalline PE with the (210) and (001) RDX surfaces due to the possibility of larger polymer elongations in the case of amorphous PE as strain is applied. Also, we report estimates of the binding energies of energetic materials RDX and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) with PE, propylene, polystyrene, and several fluorinecontaining polymers using Lifshitz theory and compare these with reported MD calculations.
机译：具有增强的整体性质的新型纳米能量材料的开发需要了解分子组分之间发生的分子间相互作用。我们在结合使用分子动力学（MD）模拟和力-距离光谱学的基础上，研究了1,3,5-三硝基-1,3,5-三氮杂环己烷（RDX）和聚乙烯（PE）晶体之间的表面相互作用与Lifshitz宏观范德华力理论在连续材料之间的结合。 RDX-PE系统中的结合能既取决于PE结晶度，又取决于RDX晶面。我们的MD模拟得出RDX（210）上100％非晶态和100％晶态PE的结合能分别约为132和120 mJ / m2。平均值比RDX（210）上PE（〜48％非晶态）的实验值81±15 mJ / m〜2大36％。相比之下，Liftshitz理论预测PE与RDX相互作用的值约为79 mJ / m2。我们的MD模拟还预测，与RDX（001）表面相比，RDX（210）上非晶和结晶PE的结合能更大。相互作用势的分析表明，PE-RDX系统中约60％的结合能是由于H_（PE）-O_（RDX）和C_（PE）-N_（RDX）原子对之间的吸引相互作用所致。此外，由于在施加应变的情况下，在非晶态PE的情况下，较大的聚合物伸长的可能性，非晶态PE显示出比晶体PE与（210）和（001）RDX表面的相互作用距离更长的相互作用距离。此外，我们报告了含能材料RDX和八氢-1,3,5,7-四硝基-1,3,5,7-四唑嗪（HMX）与PE，丙烯，聚苯乙烯和几种含氟聚合物的结合能的估计值Lifshitz理论，并将其与报告的MD计算进行比较。

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