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首页> 外文期刊>Crystal growth & design >Molecular Interpretation of Mechanical Behavior in Four Basic Crystal Packing of Isoniazid with Homologous Cocrystal Formers
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Molecular Interpretation of Mechanical Behavior in Four Basic Crystal Packing of Isoniazid with Homologous Cocrystal Formers

机译：同源钴成型剂四种基础晶体填料力学行为的分子解释

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摘要

Conformation of homologous cocrystal formers (hCCFs, (HOOC-(CH2)(n)-COOH, n = 1 to 6 and 8)) led to differential intermolecular interactions with Isoniazid (INZ) forming four types of basic molecular packing. These molecular packing types are defined based on their H-bonded basic structural motifs. Their mechanical behavior was systematically evaluated using nanoindentation and correlating them to "in-die" Heckel analysis, "out-of-die" bulk compaction, and stress-strain relationship. Counterintuitively, the known structural feature crystallographic slip planes exhibited relatively lower plasticity and plastic energy in INZ:SUC (succinic acid), and higher elastic modulus (E), mechanical hardness (H), and apparent mean yield pressure. Similar behavior was observed for isostructural crystal packing of INZ:ADP (adipic acid). On the other hand, superior plasticity was achieved in INZ:GLT (glutaric acid) and INZ:MLN (malonic acid), leading to a larger bonding area. However, its tabletability was lower. Conversely, stiffer molecular crystals INZ:SUC and INZ:ADP provided higher tensile strength having higher E, H and apparent mean yield pressure. Despite being low symmetry molecular solids, substantial correlation was found with anticipation that the preferred orientation of molecular planes provides a close approximation of their bulk compression and consolidation behavior. This study demonstrated that molecular level crystal structure governs the linkage between particle level nanomechanical attributes and bulk level deformation behavior.
机译：同源茂密甲板（HCCFS，（HOOC-（CH2）（N）-COOH，N = 6和6））的构象LED与形成四种碱性分子包装的异微分相互作用。这些分子包装类型基于其H键合的基本结构基序来定义。使用纳米凸缘系统地系统地评估其力学行为，并将它们与“in-Die”Heckel分析相关，“ud-Die”散装压实和应力 - 应变关系。逆行地，已知的结构特征晶体滑架在inz：suc（琥珀酸）中具有相对较低的可塑性和塑性能量，以及更高的弹性模量（e），机械硬度（h）和表观平均屈服压力。 inz：ADP（己二酸）的IsoStrontuctuctuctuct填料观察到类似的行为。另一方面，Inz：glt（戊酸）和inz：mln（丙酸酯）中实现了优异的可塑性，导致较大的粘合区域。但是，它的平衡性较低。相反，富有的分子晶体Inz：Suc和Inz：ADP提供了更高的抗拉强度，具有较高的E，H和表观平均屈服压力。尽管对称性分子固体较低，但预期的情况下发现了显着的相关性，即分子平面的优选取向提供了它们的散装压缩和固结行为的近似近似。本研究表明，分子水平晶体结构控制粒子级纳米力学属性和散装水平变形行为之间的连锁。

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  • 来源
    《Crystal growth & design》 |2020年第2期|共13页
  • 作者

    Yadav Jay Prakash; Yadav Ram Naresh; Uniyal Piyush; Chen Hongbo; Wang Chenguang; Sun Changquan Calvin; Kumar Navin; Bansal Arvind K.; Jain Sanyog;

  • 作者单位

    NIPER Dept Pharmaceut Sas Nagar 160062 Punjab India;

    Indian Inst Technol IIT Ropar Ctr Mat Sci &

    Energy Engn Dept Mech Engn Rupnagar 140001 Punjab India;

    Indian Inst Technol IIT Ropar Ctr Mat Sci &

    Energy Engn Dept Mech Engn Rupnagar 140001 Punjab India;

    Univ Minnesota Pharmaceut Mat Sci &

    Engn Lab Dept Pharmaceut Coll Pharm Minneapolis MN 55455 USA;

    Univ Minnesota Pharmaceut Mat Sci &

    Engn Lab Dept Pharmaceut Coll Pharm Minneapolis MN 55455 USA;

    Univ Minnesota Pharmaceut Mat Sci &

    Engn Lab Dept Pharmaceut Coll Pharm Minneapolis MN 55455 USA;

    Indian Inst Technol IIT Ropar Ctr Mat Sci &

    Energy Engn Dept Mech Engn Rupnagar 140001 Punjab India;

    NIPER Dept Pharmaceut Sas Nagar 160062 Punjab India;

    NIPER Dept Pharmaceut Sas Nagar 160062 Punjab India;

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  • 正文语种 eng
  • 中图分类 晶体学;
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