Hydration Properties of HnPO4n-3 (n=0-3) From Ab Initio Molecular Dynamics Simulations

被引:5
作者
Borah, Sangkha [1 ,2 ]
机构
[1] Okinawa Inst Sci & Technol Grad Univ, Onna, Okinawa 9040412, Japan
[2] Indian Inst Technol Guwahati, Dept Phys, Gauhati 781039, Assam, India
关键词
HYDROGEN-BOND DYNAMICS; AQUEOUS-SOLUTION; PHOSPHATE ION; STRUCTURAL DIFFUSION; PHOSPHORIC-ACID; CHARGE-TRANSFER; HYDROXIDE IONS; DENSITY; SOLVATION; WATER;
D O I
10.1021/acs.jpcb.0c01769
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
For a comprehensive and detailed microscopic understanding of the hydration properties of primary aqueous phosphorus species of valence states V (viz., H3PO4, H2PO4-, HPO42-, and PO43-), a series of extensive ab initio molecular dynamics simulations is conducted at ambient temperature. In each of these cases, the spatially resolved, three-dimensional hydration shells are computed, allowing for a direct microscopic visual understanding of the hydration shells around the species. Since these species are excellent agents for the formation of hydrogen bonds (H-bonds) in water, which determine a wide range of their structural, dynamic, and spectroscopic features, a detailed analysis of the qualitative and quantitative aspects of the H-bonds, including their lifetime calculations, is performed. Vibrational density of states (VDOS) is calculated for each of the species in solute phases, resolved for each H-bonding site, and compared against the gas-phase normal modes of H3PO4 for the purpose of understanding the signatures of the peaks in VDOS plots and, in particular, the effects of solvation and H-bonding mechanisms. The results are well in line with available experimental data and other recent computer-aided studies in the literature.
引用
收藏
页码:5454 / 5464
页数:11
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