Sources of the deficiencies in the popular SPC/E and TIP3P models of water
Sources of the deficiencies in the popular SPC/E and TIP3P models of water
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DOI：
10.1063/1.3548869
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发表时间：
2011-02-07
影响因子：
4.4
通讯作者：
Baranyai, Andras
中科院分区：
文献类型：
--
作者：
Kiss, Peter T.;Baranyai, Andras
受Vega等人[J. Phys. Condens. Matter 20，153101（2008）]关于水的相图的结果，以及Kiss和Baranyai [J. Chem. Phys. 131，204310（2009）]关于气相团簇的性质的结果，我们在环境液态水中对SPC/E和TIP 3 P相互作用模拟的结构进行了比较研究。SPC/E和TIP 3 P模型的气相团簇显示错误的结构，而TIP 4P型模型，无论是极化或不极化，提供定性正确的结果。SPC/E和TIP 3 P的三聚体在气相中是平面的，与实验和TIP 4P型模型相反。本研究的目的是了解气相中SPC/E和TIP 3 P特征的这些错误几何形状的痕迹是否也可以在液相中发现。为此，我们选择了由相邻的水分子在液体中形成的三聚体，并计算了它们的几何特征。我们确定了所选三聚体中分子的HO键与OO矢量和OOO平面的法向矢量形成的角度。我们的研究结果表明，尽管高温，SPC/E和TIP 3 P水包含更多的平面排列比其他TIP 4P型模型。虽然本研究中呈现的结构差异很小，但它们是可准确检测的。这些结果削弱了SPC/E或TIP 3 P模型即使在液相中获得的研究的可靠性。(C)2011年美国物理学会。[doi：10.1063/1.3548869]
Motivated by the results of Vega et al. [J. Phys. Condens. Matter 20, 153101 (2008)] about the phase diagram of water, and by the results of Kiss and Baranyai [J. Chem. Phys. 131, 204310 (2009)] about the properties of gas-phase clusters, we carried out a comparative study of the structure modeled by SPC/E and TIP3P interactions in ambient liquid water. The gas-phase clusters of SPC/E and TIP3P models show erroneous structures, while TIP4P-type models, either polarizable or not, provide qualitatively correct results. The trimers of SPC/E and TIP3P are planar in gas phase, contrary to experimental and TIP4P-type models. The aim of this study was to see whether traces of these false geometries characteristic to SPC/E and TIP3P in gas phase can also be found in the liquid phase. For this purpose we selected trimers formed by adjacent neighbors of water molecules in the liquid and calculated their geometrical features. We determined angles formed by the HO bonds of the molecules with OO vectors and with the normal vector of the OOO plane in the selected trimers. Our results showed that, despite high temperature, the SPC/E and TIP3P water contains larger number of planar arrangements than other TIP4P-type models. Although structural differences presented in this study are small, they are accurately detectable. These results weaken the reliability of studies obtained by the SPC/E or TIP3P models even in the liquid phase. (C) 2011 American Institute of Physics. [doi:10.1063/1.3548869]