School of Chemical Sciences, National Institute of Science Education & Research-Bhubaneswar, An OCC of Homi Bhabha National Institute, P.O.Jatni, Khurda, Odisha, 752050, India.
School of Chemical Sciences, National Institute of Science Education & Research-Bhubaneswar, An OCC of Homi Bhabha National Institute, P.O.Jatni, Khurda, Odisha, 752050, India.
J Mol Graph Model. 2022 Jun;113:108152. doi: 10.1016/j.jmgm.2022.108152. Epub 2022 Feb 16.
All-atom molecular dynamics simulations have been employed to study deep eutectic solvents (DESs) consisting of thymol or naphthol as hydrogen bond donor (HBD) and menthol as hydrogen bond acceptor (HBA). Radial and spatial distribution functions demonstrate the presence of specific interactions between the components in both systems. The highest percentage of strong H-bond was found in the pair having the phenolic systems as HBD and menthol as HBA. The number of hydrogen bonds formed between various components decreases with an increase in temperature. Self diffusivity of the non-ionic DESs is higher than that of ionic DESs. Liquid - vapor interfaces of all the systems are enriched with HBAs.
采用全原子分子动力学模拟研究了由麝香草酚或萘酚作为氢键供体（HBD）和薄荷醇作为氢键受体（HBA）组成的深共晶溶剂（DES）。径向和空间分布函数表明，在这两个体系中，各组分之间存在特定的相互作用。在具有酚体系作为 HBD 和薄荷醇作为 HBA 的对中，发现了最高百分比的强 H-键。随着温度的升高，不同组分之间形成的氢键数量减少。非离子 DES 的自扩散系数高于离子 DES。所有体系的液-汽界面都富含 HBA。
