论文标题
基于介电和电磁光谱属性的水的灵活模型
Flexible model of water based on the dielectric and electromagnetic spectrum properties : TIP4P/$ε$ Flex
论文作者
论文摘要
红外光谱被用作实验数据目标，以改善TIP4P/$ $ε$，在所有键和谐波电位u（θ）中添加谐波电位u（R）和水分子的氢原子形成的角度。分子的柔韧性赋予水分子在不同的温度和压力，它们的结构以及散装液体中变化的能力，偶极矩的分布。这种分布有助于更好地再现刚性模型无法描述的实验数据。 3和4个地点的刚性水模型具有描述所有实验性能的局限性，这是因为无法围绕不同热力学阶段偶极矩分布偶极矩的方式。将新的Flexible TIP4P/$ε$ FLEX水模型与TIP4P和OPC型号的改进模型进行了比较。
The Infrared Spectrum is used as an experimental data target, to improved the TIP4P/$ε$, adding harmonic potential U(r) in all bonds and harmonic potential U(θ) in the angle formed by the hydrogens and oxygen atoms of the water molecule. The flexibility in the molecule gives the ability of the water molecules to change, around different temperatures and pressures, their structure and in the bulk liquid the distribution of the dipole moment. This distribution helps to reproduce better the experimental data that the rigid models can not describe. The rigid water models of 3 and 4 sites have limitations to describe all the experimental properties, and is because can not take on how the dipole moment is distributed of dipole moment around the different thermodynamics phases. The new flexible TIP4P/$ε$ Flex water model is compared to the improve models of TIP4P and OPC model.
