Water reorientation and proton transport at the nanoconfined water/amorphous oxide interface

该项目由美国国家科学基金会化学部的环境化学科学项目资助，罗格斯大学的Stephen H. Garofalini教授研究了在对环境至关重要的亲水界面（如二氧化硅和纳米限水之间）上质子传输的基本问题。在我们的日常生活中有很多这样的例子。这些例子包括：低成本的水净化方法，用于储能的电池，用于触摸屏设备和太阳能电池板的玻璃，以及水泥和建筑材料。通过参与这项研究，研究生和本科生能够将他们的教育扩展到使用计算方法在环境化学中的应用。Garofalini教授目前与来自代表性不足群体的本科生一起进行计算研究。该大学的阿雷斯蒂研究项目为本科生提供与教师一起进行研究的支持，并为该项目的其他学生提供了职位。该研究旨在确定界面附近的质子转移机制以及毗邻h30 +离子的第一和第二壳水的结构和作用。无定形二氧化硅表面结构和界面附近较高密度的水的作用影响了水的取向和质子转移。研究了纳米孔尺寸和含水饱和度对输运的影响。利用分子动力学计算机模拟，结合反作用力场和从头计算，本研究提供了亲水界面和纳米承压水之间相互作用的原子解释。除了环境应用外，研究结果还为进一步扩展到其他纳米限制溶液中提供了基础，其中界面起着重要作用。这些研究包括：用于低成本水净化方法的离子传输、用于储能的新型水溶液中的离子传输、催化剂中的质子交换、用于触摸屏设备和太阳能电池板的玻璃的应力腐蚀开裂，以及水泥和建筑材料中矿物生长或溶解的局部pH值。

This project, funded by the Environmental Chemical Sciences Program in the Chemistry Division at the National Science Foundation, Professor Stephen H. Garofalini of Rutgers University addresses fundamental questions regarding proton transport at the environmentally-important hydrophilic interfaces such as between silica and nanoconfined water. There are many examples of these types of interactions in our everyday lives. These examples include: low cost water purification methods, batteries for energy storage, glasses used in touch-screen devices and solar panels, and cements and building materials. By participating in this research, graduate and undergraduate students are able to expand their education to applications in environmental chemistry using computational methods. Professor Garofalini currently works with undergraduates from underrepresented groups performing computational studies. Additional students from the University's Aresty Research Program, which provides support for undergraduates to perform research with faculty, are offered positions on this project.The research seeks to determine the proton transfer mechanisms near interfaces as well as the structure and role of the first and second shell waters adjacent to the H3O+ ion. The roles of an amorphous silica surface structure and the higher density of water adjacent to the interface effects water reorientations and proton transfer. The as effect of nanopore size and water saturation on transport is also being studied. Using molecular dynamics computer simulations that employ reactive force fields combined with ab-initio calculations, this research provides an atomistic explanation of interactions between hydrophilic interfaces and nanoconfined water. In addition to environmental applications, the results provide a fundamental basis for further expansion into other nanoconfined solutions where the interface plays an important role. These include, enabling studies of ion transport for low cost water purification methods, ion transport in new aqueous electrolytes for energy storage, proton exchange in catalysts, stress corrosion cracking of glasses used in touch-screen devices and solar panels, and local pH on mineral growth or dissolution in cements and building materials.