The functions of colloids, such as membranes and vesicles, are dictated by interfacial properties which are determined by an interplay of physical interactions and processes spanning multiple spatiotemporal scales. The multiscale characteristics of membranes and vesicles can be resolved by the hybrid molecular dynamics-lattice Boltzmann technique. This technique enables the resolution of particle dynamics along with long range electrostatic and hydrodynamic interactions. We have examined the feasibility of an implementation of the hybrid technique in conjunction with a Martini-based implicit solvent coarse-grained force field to capture the molecular and interfacial characteristics of membranes and vesicles. For simplicity, we have examined two types of vesicles whose molecular components have different sustained interactions with the solvent. One of the vesicles encompassed phospholipids and the other vesicle was composed of phospholipids and poly ethylene glycol (PEG)-grafted lipids. The molecular and interfacial characteristics of the phospholipid vesicle and PEGylated, or hairy, vesicles are found to be in good agreement with earlier experimental, computational and theoretical findings. These results demonstrate that the multiscale hybrid technique used with a Martini-based implicit solvent coarse-grained model is suitable for capturing the molecular and interfacial characteristics of membranes and vesicles. Furthermore, other implicit solvent coarse-grained models can be used in conjunction with the hybrid molecular dynamics-lattice Boltzmann technique to examine the molecular and interfacial characteristics of membranes and vesicles. Our study demonstrates the potential of the hybrid technique in capturing multiscale interfacial characteristics of intra- and inter-colloid interactions in suspensions under different flow conditions, and their relation to molecular properties. In addition, this technique can be applied to design colloids with multiscale characteristics which yield desired interactions with other colloids and responses to external stimuli.

中文翻译：

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研究囊泡分子和界面特征的多尺度方法†

胶体的功能，例如膜和囊泡，是由界面特性决定的，界面特性是由跨越多个时空尺度的物理相互作用和过程的相互作用所决定的。膜和囊泡的多尺度特征可以通过混合分子动力学-格子玻尔兹曼技术来解决。这项技术可以解决粒子动力学问题以及远距离的静电和流体动力学相互作用。我们已经检查了结合基于马丁尼的隐式溶剂粗粒度力场来捕获膜和囊泡的分子和界面特征的混合技术的可行性。为简单起见，我们检查了两种类型的囊泡，它们的分子成分与溶剂具有不同的持续相互作用。一个囊泡包含磷脂，另一个囊泡由磷脂和聚乙二醇（PEG）接枝的脂质组成。发现磷脂囊泡和聚乙二醇化的或有毛的囊泡的分子和界面特征与较早的实验，计算和理论发现非常吻合。这些结果表明，与基于Martini的隐式溶剂粗粒度模型一起使用的多尺度混合技术适用于捕获膜和囊泡的分子和界面特征。此外，可以将其他隐式溶剂粗粒度模型与混合分子动力学-格子Boltzmann技术结合使用，以检查膜和囊泡的分子和界面特征。我们的研究证明了混合技术在捕获不同流动条件下悬浮液中胶体间和胶体间相互作用的多尺度界面特征中的潜力，以及它们与分子特性的关系。另外，该技术可以应用于设计具有多尺度特征的胶体，该胶体产生与其他胶体的期望的相互作用以及对外部刺激的响应。