塑性和液态琥珀腈的综合分子动力学模拟:结构、动态和介电特性。

IF 3.1 2区 化学 Q3 CHEMISTRY, PHYSICAL
Manel Canales, Ioannis Skarmoutsos, Elvira Guardia
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引用次数: 0

摘要

在恒温恒压条件下进行了分子动力学模拟,以研究琥珀腈在几种热力学状态下的塑性和液态的结构、动力学和介电性能。该研究采用了六位联合原子模型,力场包含分子内扭转项,能准确描述高和反构象。对径向分布函数的分析表明,琥珀腈在熔点以下采用体心立方排列,在液相中则过渡到较不有序的状态。此外,通过研究亚甲基键与模拟立方体对角线之间的排列,发现在塑性相中存在明显的方向偏好。对构象状态的研究表明,琥珀腈分子主要采用顺式构象,这种构象的寿命比反式构象的寿命长。光谱密度分析突出显示了不同分子位点的不同峰值,揭示了高顺构象和反式构象之间的显著差异。弯曲角和扭转角的相关函数以及连接不同原子的矢量显示了对内部运动的敏感性,反式构象的内部运动明显更快。反式构象和高斯构象之间衰减率的差异凸显了高斯-反式转换的影响。从总偶极矩推导出的静态介电常数主要受高斯构象的影响。此外,还计算了与距离相关的柯克伍德因子,结果显示了短距离内的反平行排列。最后,介电弛豫时间和静态介电常数值与实验数据进行了比较。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
A comprehensive molecular dynamics simulation of plastic and liquid succinonitrile: Structural, dynamic, and dielectric properties.

Molecular dynamics simulations at constant temperature and pressure were carried out to investigate the structural, dynamical, and dielectric properties of succinonitrile in its plastic and liquid phases at several thermodynamic states. A six-site united atom model was employed with a force field incorporating an intramolecular torsional term that accurately describes gauche and trans conformers. Analysis of the radial distribution function showed that succinonitrile adopts a body-centered cubic arrangement below its melting point, transitioning to a less ordered state in the liquid phase. In addition, examination of alignments between methylene bonds and the diagonals of the simulating cubic box revealed pronounced directional preferences in the plastic phase. The study of conformational states suggested that succinonitrile molecules predominantly adopt gauche conformations, which exhibit longer lifetimes than trans conformers. Spectral density analysis highlighted distinct peaks for different molecular sites, revealing significant differences between gauche and trans conformers. The correlation functions of bending and torsional angles, as well as vectors joining different atoms, illustrated a sensitivity to internal motions, which were notably faster for trans conformers. Differences in decay rates between trans and gauche conformers underscored the influence of gauche-trans transitions. The static dielectric constant, which has been derived from the total dipole moment, was primarily influenced by the contribution of the gauche conformers. In addition, the distance-dependent Kirkwood factor was computed, revealing antiparallel alignment at short distances. Finally, the dielectric relaxation time and the static dielectric constant values were compared with experimental data.

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来源期刊
Journal of Chemical Physics
Journal of Chemical Physics 物理-物理:原子、分子和化学物理
CiteScore
7.40
自引率
15.90%
发文量
1615
审稿时长
2 months
期刊介绍: The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance. Topical coverage includes: Theoretical Methods and Algorithms Advanced Experimental Techniques Atoms, Molecules, and Clusters Liquids, Glasses, and Crystals Surfaces, Interfaces, and Materials Polymers and Soft Matter Biological Molecules and Networks.
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