The integrated DL_POLY/DL_FIELD/DL_ANALYSER software platform for molecular dynamics simulations for exploration of the synthonic interactions in saturated benzoic acid/hexane solutions
The integrated DL_POLY/DL_FIELD/DL_ANALYSER software platform for molecular dynamics simulations for exploration of the synthonic interactions in saturated benzoic acid/hexane solutions
复制标题
用于分子动力学模拟的集成 DL_POLY/DL_FIELD/DL_ANALYSER 软件平台，用于探索饱和苯甲酸/己烷溶液中的合成相互作用
DOI：
10.1080/08927022.2018.1560441
复制
发表时间：
2019
影响因子：
2.1
通讯作者：
Rosbottom I
中科院分区：
文献类型：
--
作者：
Rosbottom I
达雷斯伯里实验室的三个独立开发的分子动力学软件包，即DL_FIELD（DL_F），DL_POLY和DL_ANALYSER，已被集成，形成一个有效的计算基础设施，以调查详细的溶液化学饱和苯甲酸在己烷溶液。这些软件的功能被证明，在与Synthonic工程工具和密度泛函理论（DFT）计算相结合，以评估的程度溶质-溶质分子间的相互作用，在解决方案中镜像的晶体结构中的电子。结果表明，大部分COOH基团形成OH... O氢键，这是一个典型的OH... O同源二聚体和三元氢键簇的组合。观察到π-π堆积相互作用的形成，但数量远远少于观察到的OH... O相互作用。从MD轨迹中提取的多个苯甲酸聚集体的IR光谱的DFT模拟通过将模拟峰与实验峰匹配，从而识别负责这些峰的确切键合模式，提供了对先前公布的IR数据的进一步深入分析。这项研究表明了多尺度和多技术方法探索从溶液到晶体结构的分子过渡途径的价值。
Three separately developed software Molecular Dynamics packages at Daresbury Laboratory, namely DL_FIELD (DL_F), DL_POLY and DL_ANALYSER, have been integrated to form an efficient computational infrastructure to investigate the detailed solution chemistry of saturated benzoic acid in hexane solutions. These software capabilities are demonstrated, in combination with the Synthonic Engineering tools and density functional theory (DFT) calculations, to assess the extent that the solute-solute intermolecular synthonic interactions in solution mirrors the synthons in the crystal structure. The results show that the majority of the COOH groups are forming OH … O H-bonds, which are a combination of classic OH … O homo-dimers and three membered H-bonding clusters. The formation of pi-pi stacking interactions is observed, but in far fewer numbers than observed for the OH … O interactions. The DFT simulations of the IR spectra of the multiple benzoic acid aggregates extracted from the MD trajectories provides further in-depth analysis of previously published IR data, by matching simulated peaks to the experimental peaks, hence identifying the exact bonding modes that are responsible for such peaks. This study demonstrates the value of a multi-scale and multi-technique approach to exploring the molecular transition pathway from solution to crystal structure.