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'Water-free' computer model for fluid bilayer membranes

机译:流体双层膜的“无水”计算机模型

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We use a simple and efficient computer model to investigate the physical properties of bilayer membranes. The amphiphilic molecules are modeled as short rigid trimers with finite range pair interactions between them. The pair potentials have been designed to mimic the hydrophobic interactions, and to allow the simulation of the membranes without the embedding solvent as if the membrane is in vaccum. We find that upon decreasing the area density of the molecules the membrane undergoes a solid-fluid phase transition, where in the fluid phase the molecules can diffuse within the membrane plane. The surface tension and the bending modulus of the fluid membranes are extracted from the analysis of the spectrum of thermal undulations. At low area densities we observed the formation of pores in the membrane through which molecules can diffuse from one layer to the other. The appearance of the pores is explained using a simple model relating it to the area dependence of the free energy.
机译:我们使用简单有效的计算机模型来研究双层膜的物理性质。两亲分子被建模为短的刚性三聚体,它们之间具有有限的范围对相互作用。对电位已被设计为模仿疏水相互作用,并允许在没有包埋溶剂的情况下模拟膜,就像膜是真空的一样。我们发现在降低分子的面积密度时,膜经历固-液相变,其中在液相中,分子可以在膜平面内扩散。流体膜的表面张力和弯曲模量是从热波动光谱的分析中提取的。在低区域密度下,我们观察到膜中形成了孔,分子可以通过孔从一层扩散到另一层。使用与自由能的面积相关性相关的简单模型来解释孔的外观。

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