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首页> 外文期刊>RSC Advances >Modelling water diffusion in plasticizers: development and optimization of a force field for 2,4-dinitroethylbenzene and 2,4,6-trinitroethylbenzene
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Modelling water diffusion in plasticizers: development and optimization of a force field for 2,4-dinitroethylbenzene and 2,4,6-trinitroethylbenzene

机译：增塑剂中的水分扩散：2,4-二硝基乙苯和2,4,6-三乙基苯的力场的开发和优化

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摘要

A classical all-atom force field has been developed for 2,4,6-trinitroethylbenzene and 2,4-dinitroethylbenzene and applied in molecular dynamics simulations of the two pure and two mixed plasticizer systems. Bonding parameters and partial charges were derived through electronic and geometry optimization of the single molecules. The other required parameters were derived from values already available in the literature for generic nitro aromatic compounds, which were adjusted to reproduce to a high level of accuracy the densities of 2,4-dinitroethylbenzene, 2,4,6-trinitroethylbenzene and the energetic plasticizers K10 and R8002. This force field has been applied to both K10 and R8002, which when used as plasticizers form an energetic binder with nitrocellulose. Nitrocellulose decomposes in storage, under varying conditions, but in particular where it may become increasingly dry. Following the derivation of the force field, we have therefore applied it to calculate water diffusion coefficients for each of the different materials at 298 K and 338 K, thereby providing a starting point for understanding water behaviour in a nitrocellulose binder.
机译：已经开发了一种经典的全原子力领域，用于2,4,6-三乙基苯和2,4-硝基乙苯苯苯，并应用于两个纯和两个混合增塑剂系统的分子动力学模拟。通过单分子的电子和几何优化来源粘合参数和部分电荷。其他所需参数源自已经可用的普通硝基芳族化合物中已经可用的值，其被调整为再现为高精度的2,4-硝基乙苯，2,4,6-三乙基苯和能量增塑剂的密度。 K10和R8002。该力场已经施加到K10和R8002两者，当用作增塑剂时形成具有硝酸纤维素的能量粘合剂。硝酸纤维素在不同条件下储存分解，但特别是在它可能越来越干燥的情况下。因此，在力场的推导之后，我们已经将其应用于以298k和338k计算每个不同材料的水扩散系数，从而提供用于理解硝酸纤维素粘合剂中的水行为的起点。

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  • 来源
    《RSC Advances》 |2018年第11期|共12页
  • 作者

    Richards Lisa A.; Nash Anthony; Willetts Andrew; Entwistle Chris; de Leeuw Nora H.;

  • 作者单位

    UCL Dept Chem 20 Gordon St London WC1H 0AJ England;

    Univ Oxford Dept Physiol Anat &

    Genet South Pk Rd Oxford OX1 3QX England;

    Atom Weap Estab Reading RG7 4PR Berks England;

    Atom Weap Estab Reading RG7 4PR Berks England;

    UCL Dept Chem 20 Gordon St London WC1H 0AJ England;

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