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首页> 外文期刊>The Journal of Chemical Physics >Entropy, diffusivity and the energy landscape of a waterlike fluid
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Entropy, diffusivity and the energy landscape of a waterlike fluid

机译:像水一样的流体的熵,扩散率和能量分布

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Molecular dynamics simulations and instantaneous normal mode (INM) analysis of a fluid with core-softened pair interactions and waterlike liquid-state anomalies are performed to obtain an understanding of the relationship between thermodynamics, transport properties, and the potential energy landscape. Rosenfeld scaling of diffusivities with the thermodynamic excess and pair correlation entropy is demonstrated for this model. The INM spectra are shown to carry information about the dynamical consequences of the interplay between length scales characteristic of anomalous fluids, such as bimodality of the real and imaginary branches of the frequency distribution. The INM spectral information is used to partition the liquid entropy into two contributions associated with the real and imaginary frequency modes; only the entropy contribution from the imaginary branch captures the nonmonotonic behavior of the excess entropy and diffusivity in the anomalous regime of the fluid.
机译:对具有核软化对相互作用和类似水的液态异常的流体进行分子动力学模拟和瞬时常模(INM)分析,以了解热力学,输运性质和势能态之间的关系。该模型证明了具有热力学过量和对相关熵的扩散率的Rosenfeld缩放。所示的INM谱图携带有关异常流体特征的长度尺度之间相互作用的动力学后果的信息,例如频率分布的实部和虚部的双峰性。 INM频谱信息用于将液体熵分为与实数和虚数频率模式相关的两个贡献;只有来自虚分支的熵贡献捕获了流体异常状态下过量熵和扩散率的非单调行为。

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