膜中稳定孔的模拟：系统尺寸依赖性和线张力。
Simulations of stable pores in membranes: system size dependence and line tension.
作者信息
Tolpekina T V, den Otter W K, Briels W J
机构信息
Computational Dispersion Rheology, Faculty of Science and Technology, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands.
出版信息
J Chem Phys. 2004 Oct 22;121(16):8014-20. doi: 10.1063/1.1796254.
Amphiphilic bilayers with a pore were simulated using a coarse grained model. By stretching the bilayer to 70% beyond its equilibrium surface area, we established the phase diagram of pores, identifying regions where pores are stable, metastable, or unstable. A simple theoretical model is proposed to explain the phase diagram, and to calculate the critical and equilibrium relative stretches. Interestingly, these are found to scale with the inverse cubic root of the number of amphiphiles in the bilayer, thus explaining the order of magnitude difference between the simulated and the measured values. Three different methods are used to calculate a line tension coefficient of (3.5-4.0) x 10(-11) J/m, in good agreement with experimental data.
使用粗粒化模型模拟了带有孔隙的两亲性双层膜。通过将双层膜拉伸至超出其平衡表面积70%，我们建立了孔隙的相图，确定了孔隙稳定、亚稳或不稳定的区域。提出了一个简单的理论模型来解释相图，并计算临界和平衡相对拉伸。有趣的是，发现这些与双层膜中两亲分子数量的立方根倒数成比例，从而解释了模拟值和测量值之间的数量级差异。使用三种不同方法计算出线张力系数为(3.5 - 4.0)×10⁻¹¹ J/m，与实验数据吻合良好。
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