Our understanding about the state, structure and dynamics of water in the confined environments such as cytosol or electrolyte of aqueous battery remain largely limited. Dynamic vibrational spectroscopy techniques are among the most insightful tools for probing the interfacial water dynamics. The interpretation of the spectroscopy signals for these complex molecular systems, on the other hand, remains a non-trivial issue which can benefit from the theoretical modeling. We’ve therefore picked a series of typical ions, amphiphilic small molecules as well as proteins and carefully studied the water dynamics at their interfaces and the reflections on dynamic vibrational spectroscopy. Theoretical approaches including cyclic Markovian chain model are used to understand the apparently abnormal water behaviors therein. Based on these theoretical simulations, we attempt to address several important issues about the solute effect on interfacial water, including 1) ion specificity in their effects on water dynamics, 2) spatial range of solute effects, 3) micro-heterogeneity in the solutions and 4) coupling of water-protein dynamics in the jammed intercellular spaces.
Wei Zhuang graduated from the University of Science and Technology of China in 2000. He received his Ph.D. in 2007 from the University of California at Irvine under the supervision of Prof. Shaul Mukamel. From 2007 to 2009, he carried out postdoctoral research in the group of Prof. David Chandler at the University of California Berkeley. He started his independent career in 2010 at Dalian Institute of Chemical Physics, Chinese Academy of Sciences. In 2016, he moved to Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences. His research interests lie in statistical mechanics and theoretical nonlinear spectroscopy, and more specifically focus on the theoretical studies of ion effect, water dynamics at molecular interfaces as well as ultrafast spectroscopy of solution systems.
Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai