Novel Supramolecular Structures of Laterally Confined Amphiphilic Molecules

本项目的研究目标是了解侧向限制(边或壁)如何决定表面活性物质的吸附特性和表面活性物质聚集体的形态。为此，研究、理解和预测侧向约束对吸附表面活性剂热力学性质的影响是至关重要的。这个项目探索了纳米图案的大小如何影响限制下的表面活性物质的吸附和自组装结构。将使用光刻技术制造大小和类型可控的图案，并将确定吸附表面活性剂层的数量和形态。实验数据将被用来启动分子模拟研究。全原子分子动力学将被用来询问表面活性剂的吸附结构。耗散粒子动力学(DPD)模拟将使用全原子模拟的结果进行参数化，以计算吸附聚集体的吸附等温线和预测新相，用于比较和解释实验测量量，预测奇异的组装形态，并指导后续的实验验证。由于横向限制可以为聚集体带来丰富的新相，这项研究将为纳米结构表面的制造提供变革性的见解。此外，表面活性剂在不规则固体表面的吸附决定了许多实际应用的结果，从矿物浮选到石油钻井作业，而对吸附在粗糙表面上的表面活性剂聚集体的形态知之甚少。该项目预计将在多个层面上产生教育影响。来自俄克拉荷马科学与数学学校(OSSM)和诺曼高中的高中生将在暑期积极参与这个项目。一个独特的博客(即万维网期刊)将记录研究生从事研究的经历，并向广大公众展示科学家的“人性化”面孔。该博客将在本项目产生的所有论文中被引用，并将从私人投资机构的网站上访问。通过向公众展示这项研究是如何“从头到尾”进行的，该博客有望鼓励未来的学生从事STEM学科的职业生涯。

The research objective of this project is to understand how lateral confinement (either by edges or walls) determines the characteristics of surfactant adsorption and the morphology of surfactant aggregates. To this end it is crucial to study, understand, and predict the effects of lateral confinement on the thermodynamic properties of adsorbed surfactants. This project explores how nanopattern size affects surfactant adsorption and self-assembled structures under confinement. Patterns of controlled size and type will be manufactured using lithographic techniques and both the amount and morphology of the adsorbed surfactant layer will be determined. Experimental data will be employed to initialize molecular simulation studies. All-atom molecular dynamics will be employed to interrogate the structure of adsorbed surfactants. Dissipative particle dynamics (DPD) simulations, parameterized using the results of all-atom simulations, will be performed to calculate adsorption isotherms and predict novel phases for the adsorbed aggregates for comparing and interpreting experimentally-measured quantities, for predicting exotic assembly morphologies, and for guiding subsequent experimental verification.Because lateral confinement could induce a wealth of novel phases for the aggregates, this research will provide transformative insights towards the manufacture of nanostructured surfaces. Further, surfactant adsorption on irregular solid surfaces dictates the outcome of a number of practical applications ranging from mineral flotation to oil-drilling operations and very little is known regarding the morphology of surfactant aggregates adsorbed on rough surfaces. This project is expected to yield educational impacts on multiple levels. High-school students from the Oklahoma School for Science and Mathematics (OSSM) and Norman High School will actively participate to this project during the summer. A unique blog (i.e., a world-wide-web journal) will document the graduate student's experiences working on research and present a "human" face of scientists to the broad public. The blog will be referenced in all papers resulting from this project, and it will be accessible from the PIs' web sites. By presenting to the public how the research is carried out "from start-to-finish," the blog is expected to stimulate future students into undertaking a career in STEM disciplines.