Schravendijk Pim, van der Vegt Nico, Delle Site Luigi, Kremer Kurt
Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany.
Chemphyschem. 2005 Sep 5;6(9):1866-71. doi: 10.1002/cphc.200400591.
We present a multiscale modeling approach for studying interactions of organic molecules with metal surfaces in explicit water. The approach is based on combining adsorption energies of isolated molecules on transition metal surfaces calculated by ab initio density functional methods and classical molecular dynamics simulations using atomistically detailed force fields. The interaction of benzene with Ni(111) and Au(111) surfaces was studied. It is shown that a strong affinity of water for the hydrophilic surfaces makes benzene adsorption on Au thermodynamically unfavorable, while on Ni there is no preference. The work presented here serves as a first step in modeling the interactions of larger organic molecules with metal surfaces.
我们提出了一种多尺度建模方法，用于研究有机分子与处于显式水环境中的金属表面之间的相互作用。该方法基于将通过从头算密度泛函方法计算得到的孤立分子在过渡金属表面的吸附能，与使用原子尺度详细力场的经典分子动力学模拟相结合。研究了苯与Ni(111)和Au(111)表面的相互作用。结果表明，水对亲水性表面的强亲和力使得苯在金表面的吸附在热力学上不利，而在镍表面则没有偏好。本文所做的工作是对更大有机分子与金属表面相互作用进行建模的第一步。
