石墨表面与非离子、长链和T型表面活性剂润湿性的粗粒化MARTINI模型分子动力学模拟
Coarse-graining MARTINI model for molecular-dynamics simulations of the wetting properties of graphitic surfaces with non-ionic, long-chain and T-shaped surfactants
摘要：
我们报告的分子动力学调查的润湿性能的石墨表面的各种解决方案的浓度为1-8重量%的市售的非离子表面活性剂与长的亲水链，线性或T形。这些是长度高达160的表面活性剂[1]。事实证明，这样的系统的分子动力学模拟要求的溶剂颗粒，可以达到不严重损害计算效率，只有通过采用粗粒度的模型。具有可极化水的马提尼力场提供了一个特别适合于我们系统参数化的框架。一般来说，它优于其他粗粒度模型的优点是可以探索更快的长时间尺度和更广泛的适用性。虽然精度有时受到质疑，纯水的润湿性能的结果是在良好的协议与相应的原子系统和理论预测。另一方面，各种表面活性剂水溶液的本体性质表明胶束形成过程太强。出于这个原因，一个典型的实验配置是更好地接近通过制备液滴与表面活性剂在接触线附近的初始状态安排。交叉比较是可能的和有启发性的，但从模拟中获得的平衡conantt角高估了实验结果。尽管如此，我们的研究结果可以为表面活性剂的初步评估和筛选提供指导。[See pdf文件全文摘要]
英文摘要：
We report on a molecular dynamics investigation of the wetting properties of graphitic surfaces by various solutions at concentrations 1-8 wt% of commercially available non-ionic surfactants with long hydrophilic chains, linear or T-shaped. These are surfactants of length up to 160 [Å]. It turns out that molecular dynamics simulations of such systems ask for a number of solvent particles that can be reached without seriously compromising computational efficiency only by employing a coarse-grained model. The MARTINI force field with polarizable water offers a framework particularly suited for the parameterization of our systems. In general, its advantages over other coarse-grained models are the possibility to explore faster long time scales and the wider range of applicability. Although the accuracy is sometimes put under question, the results for the wetting properties by pure water are in good agreement with those for the corresponding atomistic systems and theoretical predictions. On the other hand, the bulk properties of various aqueous surfactant solutions indicate that the micellar formation process is too strong. For this reason, a typical experimental configuration is better approached by preparing the droplets with the surfactants arranged in the initial state in the vicinity of contact line. Cross-comparisons are possible and illuminating, but equilibrium contanct angles as obtained from simulations overestimate the experimental results. Nevertheless, our findings can provide guidelines for the preliminary assessment and screening of surfactants. [See pdf file for full abstract]
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