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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Atom-Bond Electronegativity Equalization Method Fused into Molecular Mechanics.II.A Seven-Site Fluctuating Charge and Flexible Body Water Potential Function for Liquid Water
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Atom-Bond Electronegativity Equalization Method Fused into Molecular Mechanics.II.A Seven-Site Fluctuating Charge and Flexible Body Water Potential Function for Liquid Water

机译：原子键合电负性均衡方法融合到分子力学中.II。液态水的七位波动电荷和柔性水势函数

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摘要

The ABEEM-7P model,which is a transferable,intermolecular-potential seven-points approach including fluctuating charges and flexible body,is based on the combination of the atom-bond electronegativity equalization(ABEEM)and molecular mechanics(MM).This model has been successfully explored in regard to the properties of gas-phase small water clusters in reasonable agreement with available experiments and other water models.This model is further tested by comparing the calculated energetic,structural,and dynamic properties of liquid water over a range of temperatures(260-348 K)with available experimental results and those from other water models.Molecular dynamics simulations of liquid water with ABEEM-7P were performed using the Tinker MM program.All simulations were conducted in the microcanonical NVE ensemble or canonical NVT ensemble,using 216 water molecules in a cubic simulation cell furnished with periodic boundary and minimum image conditions,and the density of the solvent was set to the experimental value for the temperature of interest.The ABEEM-7P potential gives a reasonable experimental reproduction of the intramolecular O-H bond length and H-O-H bond angle in the liquid at room temperature.The ABEEM-7P model presents the quantitative charges of O atoms,H atoms,O-H bonds,and lone-pair electrons per monomer water in the liquid and their changing in response to different ambient environment from 260 K to 348 K.Especially,ABEEM-7P applies the parameter k_(lp,H)(R_(lp,H))to explicitly describe short-range interaction of the hydrogen bond in the hydrogen-bond interaction region.The computed ABEEM-7P properties of the liquid-phase water at room temperature,such as average dipole moment,static dielectric constant,heats of vaporization,radial distribution function,and diffusion constant,are fairly consistent with the available experimental results.The ABEEM-7P model also performs well for the temperature dependence of liquid properties:the static dielectric constant and the heats of vaporization by ABEEM-7P decrease as the temperature increases,in good agreement with the experimental values.
机译：ABEEM-7P模型是一种可转移的分子间七点方法，包括波动电荷和柔性体，是基于原子键电负性均衡（ABEEM）和分子力学（MM）的组合而建立的。已与现有实验和其他水模型合理地成功地探索了气相小水团簇的性质。通过比较在一定温度范围内计算出的液态水的能量，结构和动态性质，对该模型进行了进一步测试（260-348 K）具有可用的实验结果和其他水模型的结果。使用Tinker MM程序对ABEEM-7P进行的液态水分子动力学模拟。所有模拟均在微规范NVE集成或规范NVT集成中进行，使用具有周期性边界和最小图像条件的三次模拟池中有216个水分子，且溶剂的密度为t为目标温度的实验值.ABEEM-7P势能在室温下合理地再现液体中分子内OH键的长度和HOH键的角度.ABEEM-7P模型提供了O原子的定量电荷，H原子，OH键和液体中每个单体水的孤对电子，并且它们响应于从260 K到348 K的不同环境变化。特别是，ABEEM-7P应用参数k_（lp，H）（R_ （lp，H））来明确描述氢键相互作用区域中氢键的短程相互作用。室温下液相水的ABEEM-7P特性计算值，例如平均偶极矩，静态介电常数，汽化热，径向分布函数和扩散常数与可用的实验结果相当一致。ABEEM-7P模型对于液体性质的温度依赖性也表现良好：静态介电常数温度升高，蚂蚁和ABEEM-7P蒸发的热量减少，与实验值吻合良好。

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