Water-silica force field for simulating nanodevices
Water-silica force field for simulating nanodevices
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DOI：
10.1021/jp063896o
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发表时间：
2006-11-02
影响因子：
3.3
通讯作者：
Schulten, Klaus
中科院分区：
文献类型：
--
作者：
Cruz-Chu, Eduardo R.;Aksimentiev, Aleksei;Schulten, Klaus
无定形二氧化硅是一种无机材料，是许多纳米技术应用的核心，如纳米电子学、微流体和纳米孔传感器。为了利用分子动力学（MD）模拟来研究生物分子与二氧化硅相互作用的行为，我们基于无定形二氧化硅表面的宏观润湿特性，开发了一个与CHARMM力场和TIP3P水模型兼容的力场。水滴在二氧化硅表面的接触角可作为调节分子间相互作用的标准。利用所得力场研究了水通过二氧化硅纳米孔的渗透，说明了表面形貌和分子间参数对渗透动力学的影响。我们发现，非晶表面的微小建模对于MD研究至关重要，因为表面原子的特殊排列控制着二氧化硅和水之间敏感的静电相互作用。
Amorphous silica is an inorganic material that is central for many nanotechnology appplications, such as nanoelectronics, microfluidics, and nanopore sensors. To use molecular dynamics (MD) simulations to study the behavior of biomolecules interacting with silica, we developed a force field for amorphous silica surfaces based on their macroscopic wetting properties that is compatible with the CHARMM force field and TIP3P water model. The contact angle of a water droplet on a silica surface served as a criterion to tune the intermolecular interactions. The resulting force field was used to study the permeation of water through silica nanopores, illustrating the influence of the surface topography and the intermolecular parameters on permeation kinetics. We find that minute modeling of the amorphous surface is critical for MD studies, since the particular arrangement of surface atoms controls sensitively electrostatic interactions between silica and water.