TIP4P水模型的纵向波矢和频率相关介电常数
Longitudinal wavevector- and frequency-dependent dielectric constant of the TIP4P water model
摘要：
本文提出了一种自洽计算极性体系相互作用位点模型的波矢和频率依赖介电常数的计算机自适应理论。一个纵向分量的介电常数进行评估的TIP4P水模型在一个非常宽的尺度的波数和频率使用分子动力学模拟。它示出的介电常数的值，计算在精确的相互作用网站的描述，不同的特征的方式从那些通常用于计算机实验中的点偶极子近似。它还表明，天平动振荡，存在于形状的纵向随时间变化的偏振波动在小和中等波矢值，消失，但更大的波数。的TIP4P水和Stockmayer模型的介电常数的波矢和频率行为之间的比较。同时考虑了外部电荷的静电屏蔽和水中纵向电激励的阻尼。一个特殊的调查是致力于在自由运动制度的介电量的时间依赖性。
英文摘要：
A computer adapted theory for self-consistent calculations of the wavevector- and frequency-dependent dielectric constant for interaction site models of polar systems is proposed. A longitudinal component of the dielectric constant is evaluated for the TIP4P water model in a very wide scale of wavenumbers and frequencies using molecular dynamics simulations. It is shown that values for the dielectric permittivity, calculated within the exact interaction site description, differ in a characteristic way from those obtained by the point dipole approximation which is usually used in computer experiment. It is also shown that the libration oscillations, existing in the shape of longitudinal time-dependent polarization fluctuations at small and intermediate wavevector values, vanish however for bigger wavenumbers. A comparison between the wavevector and frequency behaviour of the dielectric constant for the TIP4P water and the Stockmayer model is made. The static screening of external charges and damping of longitudinal electric excitations in water are considered as well. A special investigation is devoted to the time dependence of dielectric quantities in the free motion regime.
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