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Transport properties of the rough hard sphere fluid

机译:粗糙硬球流体的传输特性

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Results are presented of a systematic study of the transport properties of the rough hard sphere fluid. The rough hard sphere fluid is a simple model consisting of spherical particles that exchange linear and angular momenta, and energy upon collision. This allows a study of the sole effect of particle rotation upon fluid properties. Molecular dynamics simulations have been used to conduct extensive benchmark calculations of self-diffusion, shear and bulk viscosity, and thermal conductivity coefficients. As well, the validity of several kinetic theory equations have been examined at various levels of approximation as a function of density and translational-rotational coupling. In particular, expressions from Enskog theory using different numbers of basis sets in the representation of the distribution function were tested. Generally Enskog theory performs well at low density but deviates at larger densities, as expected. The dependence of these expressions upon translational-rotational coupling was also examined. Interestingly, even at low densities, the agreement with simulation results was sometimes not even qualitatively correct. Compared with smooth hard sphere behaviour, the transport coefficients can change significantly due to translational-rotational coupling and this effect becomes stronger the greater the coupling. Overall, the rough hard sphere fluid provides an excellent model for understanding the effects of translational-rotational coupling upon transport coefficients.
机译:提出了对硬硬球体流体的输运特性进行系统研究的结果。粗糙的硬球形流体是一个简单的模型,由交换线性和角动量以及碰撞时的能量的球形颗粒组成。这允许研究粒子旋转对流体特性的唯一影响。分子动力学模拟已用于进行自扩散,剪切和本体粘度以及导热系数的广泛基准计算。同样,已经在密度和平移-旋转耦合的函数的各种近似水平上检验了几个动力学理论方程的有效性。特别地,测试了使用分布函数表示中使用的基数不同的Enskog理论的表达式。通常,Enskog理论在低密度下表现良好,但在较大密度下会出现偏差,这是预期的。还检查了这些表达对平移-旋转偶联的依赖性。有趣的是,即使在低密度下,与仿真结果的一致性有时甚至在质上都不正确。与平稳的硬球行为相比,由于平移-旋转耦合,传输系数会发生显着变化,并且耦合越大,这种影响就越强。总体而言,粗糙的硬球形流体为理解平移-旋转耦合对输运系数的影响提供了一个极好的模型。

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