MOLECULAR SIMULATIONS OF DEEP EUTECTIC SOLVENTS: A PERSPECTIVE ON STRUCTURE, DYNAMICS, AND PHYSICAL PROPERTIES
MOLECULAR SIMULATIONS OF DEEP EUTECTIC SOLVENTS: A PERSPECTIVE ON STRUCTURE, DYNAMICS, AND PHYSICAL PROPERTIES
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低共熔溶剂的分子模拟：结构、动力学和物理性质的视角
DOI：
10.1002/9781119625933.ch4
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发表时间：
2022
影响因子：
--
通讯作者：
Acevedo, Orlando
中科院分区：
文献类型：
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作者：
Velez, Caroline;Acevedo, Orlando
本章提供了基本的背景，新手建模选择的模拟技术用于模拟深Eu 3+溶剂（DES）。它描述了用于获得重要的物理，热力学，运输和结构性能的散装DES系统，包括目前的模拟模型的优点和缺点的评估方法。本章讨论了模拟基于DES的系统的未来方向。对DES的从头算研究的主要推力领域之一是为这些系统中观察到的低熔点及其对物理化学性质的影响提供物理解释。分子模拟与实验研究相结合，在阐明DES的结构-性质关系方面发挥了至关重要的作用。遵循牛顿运动定律的经典分子动力学模拟使用力场来计算系统的势能作为其原子坐标的函数。
This chapter provides the essential background to a novice modeler on the choice of simulation techniques used to model Deep Eutectic Solvents (DESs). It describes methods used to obtain important physical, thermodynamic, transport, and structural properties of bulk DES systems including an evaluation of the strengths and drawbacks of the current simulation models. The chapter discusses future directions for simulating DES‐based systems. One of the major thrust areas of ab initio investigations on DESs has been to provide a physical explanation for the observed low melting point in these systems and its effects on their physicochemical properties. Molecular simulations have played a crucial role in conjunction with experimental investigations in elucidating the structure–property relationships of DESs. Classical molecular dynamics simulations that obey Newton's laws of motion use force fields to calculate the potential energy of a system as a function of their atomic coordinates.