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Born–Oppenheimer Molecular Dynamics Simulations of a Bromate Ion in Water Reveal Its Dual Kosmotropic and Chaotropic Behavior
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2018-02-09 00:00:00 , DOI: 10.1021/acs.jpcb.7b09300 Bikramjit Sharma 1 , Amalendu Chandra 1
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2018-02-09 00:00:00 , DOI: 10.1021/acs.jpcb.7b09300 Bikramjit Sharma 1 , Amalendu Chandra 1
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The solvation structure and dynamics of a bromate (BrO3–) ion in water are studied by means of Born–Oppenheimer molecular dynamics simulations at two different temperatures using the Becke–Lee–Yang–Parr functional with Grimme D3 dispersion corrections. The bromate ion possesses a pyramidal structure, and it has two types of solvation sites, namely, the bromine and oxygen atoms. We have looked at different radial and orientational distributions of water molecules around the bromate ion and also investigated their hydrogen bonding properties. The solvation structure of the bromate ion is also compared with that of the iodate (IO3–) ion, which is structurally rather similar to the bromate ion and was found to have some unusual solvation properties in water. It is found that the bromate ion follows a similar trend as that followed by the iodate ion as far as the solvation structure is concerned. However, the effect of the former on surrounding water is found to be much weaker than that of the latter. On the dynamical side, we have looked at diffusion, residence dynamics, and also the orientational and hydrogen bond relaxation of water molecules around the BrO3– ion and compared them with those of the bulk. Dynamical results are presented for both H2O and D2O around the BrO3– ion. Interpretation of the dynamical results in terms of structure-making (kosmotropic)/-breaking (chaotropic) properties of the BrO3– ion reveals that the bromine atom of this ion acts as a water structure breaker, whereas the three oxygens act as water structure makers. Thus, in spite of being a single ion, the bromate ion has dual characteristics and the experimentally observed kosmotropic ability of this ion is actually a trade-off between a chaotropic site (the bromine atom) and three kosmotropic sites (three oxygen atoms) that are present in the ion.
中文翻译：
水中溴酸根离子的Born–Oppenheimer分子动力学模拟揭示了其双亲性和离液性行为
溴酸盐（BRO的溶剂化结构和动态3 - ）离子在水中，通过在使用贝克利阳-帕尔用格力莫D3分散校正功能两种不同温度下的Born-奥本海默分子动力学模拟的方法研究了 溴酸根离子具有锥体结构，并且具有两种类型的溶剂化位点，即溴原子和氧原子。我们研究了溴酸根离子周围水分子的不同径向和方向分布，并研究了它们的氢键性质。还比较了溴酸根离子和碘酸根的溶剂化结构（IO 3 –）离子，在结构上与溴酸根离子相当，发现在水中具有一些不同寻常的溶剂化性质。已经发现，就溶剂化结构而言，溴酸根离子遵循与碘酸根离子相似的趋势。但是，发现前者对周围水的影响比后者要弱得多。在动力学方面，我们已经看过扩散，滞留动力学，并且是围绕的BrO水分子的取向和氢键松弛3 -离子，并与本体的进行了比较。给出了BrO 3周围H 2 O和D 2 O的动力学结果–离子。在结构制造（离液序列低）计的动力学结果的解释/ -所述的BrO的断裂（离液序列高）属性3 -离子显示，该离子的溴原子充当水结构断路器，而三个氧作为水结构制造商。因此，尽管是单一离子，但溴酸根离子具有双重特征，并且该离子的实验观察到的同调能力实际上是在离液性位点（溴原子）和三个离液性位点（三个氧原子）之间的权衡。离子中存在
更新日期：2018-02-09
中文翻译：
水中溴酸根离子的Born–Oppenheimer分子动力学模拟揭示了其双亲性和离液性行为
溴酸盐（BRO的溶剂化结构和动态3 - ）离子在水中，通过在使用贝克利阳-帕尔用格力莫D3分散校正功能两种不同温度下的Born-奥本海默分子动力学模拟的方法研究了 溴酸根离子具有锥体结构，并且具有两种类型的溶剂化位点，即溴原子和氧原子。我们研究了溴酸根离子周围水分子的不同径向和方向分布，并研究了它们的氢键性质。还比较了溴酸根离子和碘酸根的溶剂化结构（IO 3 –）离子，在结构上与溴酸根离子相当，发现在水中具有一些不同寻常的溶剂化性质。已经发现，就溶剂化结构而言，溴酸根离子遵循与碘酸根离子相似的趋势。但是，发现前者对周围水的影响比后者要弱得多。在动力学方面，我们已经看过扩散，滞留动力学，并且是围绕的BrO水分子的取向和氢键松弛3 -离子，并与本体的进行了比较。给出了BrO 3周围H 2 O和D 2 O的动力学结果–离子。在结构制造（离液序列低）计的动力学结果的解释/ -所述的BrO的断裂（离液序列高）属性3 -离子显示，该离子的溴原子充当水结构断路器，而三个氧作为水结构制造商。因此，尽管是单一离子，但溴酸根离子具有双重特征，并且该离子的实验观察到的同调能力实际上是在离液性位点（溴原子）和三个离液性位点（三个氧原子）之间的权衡。离子中存在
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