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arXiv 2204.12969cond-mat.stat-mechcond-mat.soft
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赝硬球自扩散热力学状态的依赖性

Dependence on the thermodynamic state of self-diffusion of pseudo hard-spheres

L. Marchioni, M. A. Di Muro, M. Hoyuelos

摘要:

分析了与赝硬球势相互作用的粒子质点系中的自扩散$D$。与溶剂的偶联由Langevin恒温器表示,其特征在于阻尼时间$t_d$。提出了$D=D_0 φ$的假设,其中$D_0$是小浓度扩散系数,$φ$是代表随着浓度增加相互作用的热力学函数。分子动力学模拟表明,不同的噪声强度值修改$D_0$,但不修改$φ$。该结果与$φ$是热力学函数的假设一致,因为阻尼和噪声的存在不会改变热力学状态。

英文摘要:

Self-diffusion, $D$, in a system of particles that interact with a pseudo hard sphere potential is analyzed. Coupling with a solvent is represented by a Langevin thermostat, characterized by the damping time $t_d$. The hypotheses that $D=D_0 φ$ is proposed, where $D_0$ is the small concentration diffusivity and $φ$ is a thermodynamic function that represents the effects of interactions as concentration is increased. Molecular dynamics simulations show that different values of the noise intensity modify $D_0$ but do not modify $φ$. This result is consistent with the assumption that $φ$ is a thermodynamic function, since the thermodynamic state is not modified by the presence of damping and noise.

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