Electrostatic potential gap at the interface between triethylamine and water phases studied by molecular dynamics simulation
Electrostatic potential gap at the interface between triethylamine and water phases studied by molecular dynamics simulation
复制标题
DOI：
10.1016/j.cplett.2007.09.077
复制
发表时间：
2007-11-05
影响因子：
2.8
通讯作者：
Okazaki, Susumu
中科院分区：
文献类型：
--
作者：
Kajimoto, Shinji;Yoshii, Noriyuki;Okazaki, Susumu
对临界溶解温度较低的三乙胺(TEA)与水混合物两相共存状态的界面性质进行了分子动力学计算。采用了两种初始构型。一种是两相共存状态，另一种是茶与水分子的随机混合态。经过几纳秒的平衡计算，密度分布收敛到相同的平衡两相共存状态。在平衡状态下，两种分子的取向都是各向异性的，这使得这两个相之间形成了静电势隙。(C)2007 Elsevier B.V.保留所有权利。
Molecular dynamics calculations were carried out in order to investigate the interfacial properties of the two-phase coexistence state of the triethylamine (TEA) and water mixture, which is known to have a lower critical soluble temperature. Two kinds of initial configuration were adopted. One was a two-phase coexistence state and the other was a random mixed state of TEA and water molecules. After an equilibration calculation of several nanoseconds, the density profiles converged to the same equilibrated two-phase coexistence state. In the equilibrated state, anisotropic orientations were observed for both molecules, which makes an electrostatic potential gap between these phases. (c) 2007 Elsevier B.V. All rights reserved.