Molecular dynamics simulations of self-assembly and nanotube formation by amphiphilic molecules in aqueous solution: a coarse-grain approach

Goundla Srinivas; Michael L Klein

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Molecular dynamics simulations of self-assembly and nanotube formation by amphiphilic molecules in aqueous solution: a coarse-grain approach

机译：两亲分子在水溶液中自组装和纳米管形成的分子动力学模拟：粗粒方法

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Self-assembly of a nanotube forming molecule, hexa-peri-hexabenzocoronene (hbc), in aqueous solution is studied using a coarse-grain (CG) force-field in molecular dynamics (MD) simulations. The simulations yield details of the pre-aggregation regime, which is generally inaccessible to experimental studies. The simulations also provide insights into the self-assembly mechanism, revealing how the aggregates formed in the initial stages of self-assembly grow in size to form a columnar structure. At later stages self-organization results in the formation of a twisted ribbon-like structure that remains stable for the duration of the simulation. This twisted ribbon-like structure is probably an intermediate in the formation of a nanotubular object.

机译：在分子动力学（MD）模拟中，使用粗粒（CG）力场研究了水溶液中纳米管形成分子六-peri-六苯并二氢呋喃（hbc）的自组装。模拟产生了预聚集方案的详细信息，这通常是实验研究无法获得的。这些模拟还提供了对自组装机制的见解，揭示了在自组装初期形成的聚集体如何增大尺寸以形成柱状结构。在以后的阶段中，自组织导致扭曲的带状结构的形成，该结构在模拟过程中保持稳定。这种扭曲的带状结构可能是形成纳米管物体的中间产物。

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《Nanotechnology》 |2007年第20期|共9页
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Goundla Srinivas; Michael L Klein;
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Molecular dynamics simulations of self-assembly and nanotube formation by amphiphilic molecules in aqueous solution: a coarse-grain approach

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