Structural evolution of water-in-propylene carbonate mixtures revealed by polarized Raman spectroscopy and molecular dynamics

碳酸丙烯酯 拉曼光谱 溶剂化 氢键 化学 分子动力学 溶剂 分子 水模型 化学物理 碳酸盐 水溶液 分析化学(期刊) 物理化学 电化学 计算化学 有机化学 物理 光学 电极
作者
Jessica B. Clark,Tai Bowling-Charles,Shamma Jabeen Proma,Biswajit Biswas,David T. Limmer,Heather C. Allen
出处
期刊:Physical Chemistry Chemical Physics [Royal Society of Chemistry]
卷期号:25 (35): 23963-23976 被引量:3
标识
DOI:10.1039/d3cp02181e
摘要

The liquid structure of systems wherein water is limited in concentration or through geometry is of great interest in various fields such as biology, materials science, and electrochemistry. Here, we present a combined polarized Raman and molecular dynamics investigation of the structural changes that occur as water is added incrementally to propylene carbonate (PC), a polar, aprotic solvent that is important in lithium-ion batteries. Polarized Raman spectra of PC solutions were collected for water mole fractions 0.003 ≤ χwater ≤ 0.296, which encompasses the solubility range of water in PC. The novel approach taken herein provides additional hydrogen bond and solvation characterization of this system that has not been achievable in previous studies. Analysis of the polarized carbonyl Raman band in conjunction with simulations demonstrated that the bulk structure of the solvent remained unperturbed upon the addition of water. Experimental spectra in the O-H stretching region were decomposed through Gaussian fitting into sub-bands and comparison to studies of dilute HOD in D2O. With the aid of simulations, we identified these different bands as water arrangements having different degrees of hydrogen bonding. The observed water structure within PC indicates that water tends to self-aggregate, forming a hydrogen bond network that is distinctly different from the bulk and dependent on concentration. For example, at moderate concentrations, the most likely aggregate structures are chains of water molecules, each with two hydrogen bonds.
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