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First-Principle Molecular Dynamics Investigation of Waterborne As-V Species
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2018-03-01 00:00:00 , DOI: 10.1021/acs.jpcb.7b12482 Sangkha Borah 1 , P. Padma Kumar 1
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2018-03-01 00:00:00 , DOI: 10.1021/acs.jpcb.7b12482 Sangkha Borah 1 , P. Padma Kumar 1
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The toxicity, mobility, and geochemical behaviors of arsenic are known to vary enormously with its speciation and oxidation states. The present work details results on the basis of ab initio molecular dynamics analysis of various waterborne As-V species, namely, H3AsO4, H2AsO4–, HAsO42–, and AsO43–. The nature of hydrogen bonding of these species with water and its influence on the solvent structure and relaxation behavior are discussed. Useful microscopic insights on the structural and spectroscopic signatures of the species in aqueous media are reported. Comparison of normal-mode frequencies of the species in gas phases to the vibrational density of states in solution provides insights on the influences of solvation and H bonding. The results are compared with the previous experimental and simulation studies, where available.
中文翻译：
水性As-V物种的第一性原理分子动力学研究
众所周知，砷的毒性，迁移率和地球化学行为会随着其形态和氧化态而发生巨大变化。本工作基于从头算分子动力学分析各种水性As-V物质（即H 3 AsO 4，H 2 AsO 4 –，HAsO 4 2–和AsO 4 3–）的详细结果。。讨论了这些物质与水的氢键键合性质及其对溶剂结构和弛豫行为的影响。报告了在水介质中该物种的结构和光谱特征的有用的微观见解。将气相中物种的正常模式频率与溶液中态的振动密度进行比较，可以洞悉溶剂化和氢键的影响。将结果与以前的实验和模拟研究（如果有）进行比较。
更新日期：2018-03-01
中文翻译：
水性As-V物种的第一性原理分子动力学研究
众所周知，砷的毒性，迁移率和地球化学行为会随着其形态和氧化态而发生巨大变化。本工作基于从头算分子动力学分析各种水性As-V物质（即H 3 AsO 4，H 2 AsO 4 –，HAsO 4 2–和AsO 4 3–）的详细结果。。讨论了这些物质与水的氢键键合性质及其对溶剂结构和弛豫行为的影响。报告了在水介质中该物种的结构和光谱特征的有用的微观见解。将气相中物种的正常模式频率与溶液中态的振动密度进行比较，可以洞悉溶剂化和氢键的影响。将结果与以前的实验和模拟研究（如果有）进行比较。
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