报告题目：Amino Acids Adsorption on Graphene Oxide, Titanium Dioxide and their Nanocomposite

报 告 人：黄亮亮 副教授(University of Oklahoma)

报告时间： 2016年9月28日（周三）下午3:00

报告地点：嘉定园区学术活动中心307房间

报告摘要：

It is well known that the behavior of near-surface molecules can be fine tuned by a combination of surface geometry, surface chemistry and the solution effects such as pH and concentration. A knowledge of these effects and a strategic optimization are important in many applications: examples include biochemical sensing and separation, cell imaging, in vitro and in vivo targeted drug delivery, cancer therapy, toxic species removal from air, remediation of soils and ground water.
As the fundamental biomolecular building blocks, amino acids are excellent simple models for understanding the interactions of biomaterials with surfaces and interfaces. In this work, we combine multi-scale modeling techniques to study the behavior of amino acids on graphene oxide (GO), titanium dioxide (TiO2) and their nanocomposite (GO/TiO2). By ab initio density functional theory (DFT) method and reactive molecular dynamics (RxMD) simulations, we calculate amino acid interaction with these model systems. Specific focuses have been placed on: (a) the surface functionalization of GO, that is, a comparison between pristine graphene and realistic atomistic GO models1 will be discussed; (b) the facet reactivity of TiO2 and the solution effect, following our previous results2 where water demonstrates significantly different properties on various TiO2 facets. The GO/TiO2 nanocomposite and the enhancement towards amino acid adsorption and diffusion will be also discussed. Parallel experimental studies, such as Fourier transform infrared spectroscopy, gas chromatography and mass spectrometry, thermal analysis, X-ray diffraction and potentiometric titration measurements, will be discussed and compared with the theoretical results.