Multiscale Investigations of Species Capture from Dilute Solution

在将生物质转化为可再生生物燃料的过程中，一个重要的中间步骤是从油水混合物中回收用作燃料的稀释有机分子。这种分离必须以最大的能源效率进行，以最大限度地提高从该过程中回收的净能量。同样，水中的有机物必须很少，才能最大限度地增加生物燃料的产量。水的净化将使能源部门能够重复使用水。这项提议将利用功能表面上的低能量吸附，通过对功能表面的化学组成如何影响采收率的基本见解，有效地从油水混合物中去除有机物。该项目将结合分子模拟和实验研究，探索从水中吸附醋酸和愈创木酚的分子机制，这两种有机物可以作为生物质转化为生物燃料的复杂混合物的模型。这些模型化合物被选择来专门探索短距离和长距离的分子相互作用。除了标准的吸附和层析方法外，核磁共振光谱还将监测结合和扩散的动力学。分子模拟将通过实验测量来验证，然后用来研究静电和疏水相互作用对选择性吸附的作用。其结果将是开发预测性设计规则，以创造新型混合功能化材料。外展工作将支持和扩大K-12和本科生在STEM劳动力中追求职业生涯的渠道。从水中回收稀释的生物衍生有机物的战略将影响能源、农业和环境部门，学生将接受培训，领导应对能源-水挑战的科学解决方案。

In the conversion of biomass to renewable biofuels, an important intermediate step is the recovery of dilute organic molecules that will serve as the fuel from an oil-water mixture. This separation must be done with utmost energy efficiency, to maximize the net energy recovered from the process. Similarly, very little of the organics must be left in the water, to maximize the amount of biofuels produced. Purification of the water would enable the energy sector to reuse the water. This proposal will use low-energy adsorption on functional surfaces to efficiently remove organics from oil-water mixtures by developing fundamental insights into how the chemical composition of functional surfaces impacts recovery. This project will couple molecular simulations and experimental studies to probe the molecular mechanisms for adsorption of acetic acid and guaiacol from water, two organics which serve as models for the complex mixture in conversion of biomass to biofuels. These model compounds were chosen to specifically probe short versus long range molecular interactions. In addition to standard adsorption and chromatographic methods, NMR spectroscopy will monitor the dynamics of binding and diffusion. Molecular simulations will be validated by the experimental measurements, and then used to examine the roles of electrostatic and hydrophobic interactions on selective adsorption. The outcome will be to develop predictive design rules to create novel hybrid functionalized materials. Outreach efforts will support and expand the pipeline of K-12 and undergraduate students to pursue careers in the STEM workforce. Strategies to recover dilute biologically derived organics from water will impact the energy, agriculture, and environmental sectors, with students trained to lead scientific solutions to energy-water challenges.