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Theoretical and numerical investigations of inverse patchy colloids in the fluid phase

机译:反向斑块胶体的理论和数值研究   流体相

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摘要

We investigate the structural and thermodynamic properties of a new class ofpatchy colloids, referred to as inverse patchy colloids (IPCs) in their fluidphase via both theoretical methods and simulations. IPCs are nano- or micro-meter sized particles with differently charged surface regions. We extendconventional integral equation schemes to this particular class of systems: ourapproach is based on the so-called multi-density Ornstein-Zernike equation,supplemented by the associative Percus-Yevick approximation (APY). To validatethe accuracy of our framework, we compare the obtained results with dataextracted from $NpT$ and $NVT$ Monte Carlo simulations. In addition, othertheoretical approaches are used to calculate the properties of the system: thereference hypernetted-chain (RHNC) method and the Barker-Hendersonthermodynamic perturbation theory. Both APY and RHNC frameworks provideaccurate predictions for the pair distribution functions: APY results are inslightly better agreement with MC data, in particular at lower temperatureswhere the RHNC solution does not converge.
机译:我们通过理论方法和模拟研究了新型的斑片状胶体在其液相中的结构和热力学性质,称为逆斑片状胶体(IPC)。 IPC是具有不同电荷表面区域的纳米或微米大小的颗粒。我们将常规积分方程方案扩展到此类特定的系统:我们的方法基于所谓的多密度Ornstein-Zernike方程,并辅以Percus-Yevick联合逼近(APY)。为了验证我们框架的准确性,我们将获得的结果与从$ NpT $和$ NVT $蒙特卡洛模拟中提取的数据进行比较。此外,还使用其他理论方法来计算系统的属性:参考超网链(RHNC)方法和Barker-Henderson热力学扰动理论。 APY和RHNC框架都提供了对分布函数的准确预测:APY结果与MC数据略有更好的一致性,尤其是在RHNC解决方案无法收敛的较低温度下。

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