Leal José Fernando P, Azevedo David L, Del Nero Jordan
Pós-Graduação em Física, Universidade Federal do Pará, Belém, PA 66075-110, Brazil.
J Nanosci Nanotechnol. 2011 Jun;11(6):4934-7. doi: 10.1166/jnn.2011.4141.
In this work we investigate a system composed by a bundle of carbon nanotube (BuCNT) confronted with fatty acid surrounded. The system consists of a rigid open nanotube and the oleic acid (OA) working as probe relaxing due the interaction with BuCNT. The OA has in his form an asymmetric shape with COOH termination provoking a close BuCNT interaction mainly by van der Waals (vdW) force field. The simulations were performed by classical molecular dynamics coupled with quantum mechanics Hartree-Fock simulations with standard parameterizations. Our results show that these BuCNT are dynamically stable and it shows a preferential interaction position with OA resulting in two features: (i) when the OA terminated with CH2 is closer to open extremity of BuCNT, the OA is repelled; and (ii) when the OA terminated with COOH is closer to open extremity of BuCNT, the OA is encapsulated by them. These simulations can be utilized as a tool for the constructions of efficient molecular sieves.
在这项工作中，我们研究了一个由一束碳纳米管（BuCNT）与周围脂肪酸构成的系统。该系统由一个刚性开放纳米管和作为探针的油酸（OA）组成，由于与BuCNT的相互作用，OA会发生弛豫。OA呈不对称形状，其COOH端引发了与BuCNT主要通过范德华（vdW）力场的紧密相互作用。模拟是通过经典分子动力学与具有标准参数化的量子力学Hartree-Fock模拟相结合进行的。我们的结果表明，这些BuCNT是动态稳定的，并且它与OA显示出优先相互作用位置，产生两个特征：（i）当以CH2结尾的OA靠近BuCNT的开放端时，OA被排斥；（ii）当以COOH结尾的OA靠近BuCNT的开放端时，OA被它们包封。这些模拟可作为构建高效分子筛的工具。
