Computer simulation of a Langmuir trough experiment carried out on a nanoparticulate array
Computer simulation of a Langmuir trough experiment carried out on a nanoparticulate array
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在纳米颗粒阵列上进行朗缪尔槽实验的计算机模拟
DOI：
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发表时间：
2001
期刊：
影响因子：
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通讯作者：
N. Quirke
中科院分区：
文献类型：
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作者：
N. I. Fenwick;F. Bresme;N. Quirke
我们已经使用分子动力学模拟和热力学参数来分析的压力-面积曲线所产生的压缩的单层纳米颗粒在液-气界面。由分子动力学模拟产生的压力-面积等温线显示了使用朗缪尔槽技术获得的实验等温线的共同特征。表面压力呈现“拐点”，这是表面塌陷开始的信号。计算机模拟单层的目视检查，沿着从Langmuir槽实验的自由能模型得到的理论结果，表明颗粒单层在压缩下膨胀。这一结果与最近的实验工作在液-液界面的胶体。
We have used molecular dynamics simulation and thermodynamic arguments to analyze the pressure-area curve resulting from the compression of a monolayer of nanoparticulates at a liquid–vapor interface. The pressure–area isotherm produced by molecular dynamics simulation shows characteristics common to experimental isotherms obtained using the Langmuir-trough technique. The surface pressure exhibits a “knee,” which signals the onset of surface collapse. Visual inspection of the computer simulated monolayers, along with theoretical results from a free energy model of the Langmuir-trough experiment, suggests that the monolayer of particulates buckles under compression. This result is in agreement with recent experimental work on colloids at liquid–liquid interfaces.