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Effects of patch size and number within a simple model of patchy colloids

机译:简单的斑片状胶体模型中斑片大小和数目的影响

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We report on a computer simulation and integral equation study of a simple model of patchy spheres, each of whose surfaces is decorated with two opposite attractive caps, as a function of the fraction χ of covered attractive surface. The simple model explored-the two-patch Kern-Frenkel model-interpolates between a square-well and a hard-sphere potential on changing the coverage χ. We show that integral equation theory provides quantitative predictions in the entire explored region of temperatures and densities from the square-well limit χ=1.0 down to χ≈0.6. For smaller χ, good numerical convergence of the equations is achieved only at temperatures larger than the gas-liquid critical point, where integral equation theory provides a complete description of the angular dependence. These results are contrasted with those for the one-patch case. We investigate the remaining region of coverage via numerical simulation and show how the gas-liquid critical point moves to smaller densities and temperatures on decreasing χ. Below χ≈0.3, crystallization prevents the possibility of observing the evolution of the line of critical points, providing the angular analog of the disappearance of the liquid as an equilibrium phase on decreasing the range for spherical potentials. Finally, we show that the stable ordered phase evolves on decreasing χ from a three-dimensional crystal of interconnected planes to a two-dimensional independent-planes structure to a one-dimensional fluid of chains when the one-bond-per-patch limit is eventually reached.
机译:我们报告了一个简单的斑驳球模型的计算机模拟和积分方程研究,斑驳球的每个表面都装饰有两个相对的吸引帽,它们是覆盖吸引力表面分数χ的函数。探索了简单模型-两补丁Kern-Frenkel模型-在改变覆盖率χ的情况下在方阱势和硬球势之间进行插值。我们表明,积分方程理论在整个探索的温度和密度区域提供了定量预测,从平方井限χ= 1.0到χ≈0.6。对于较小的χ,仅在高于气液临界点的温度下才能实现方程的良好数值收敛,其中积分方程理论提供了角度依赖性的完整描述。这些结果与单补丁案例的结果相反。我们通过数值模拟研究了剩余的覆盖区域,并显示了气液临界点如何随着χ的减小而向较小的密度和温度移动。低于χ≈0.3时,结晶会阻止观察临界点线的演变,从而在减小球形电势范围时提供液体消失的角模拟作为平衡相。最后,我们表明,当每键一键极限为时,稳定的有序相随着χ的减小而演化,从互连平面的三维晶体到二维独立平面的结构,再到一维链状流体。最终达成。

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