期刊
SOFT MATTER
卷 11, 期 48, 页码 9342-9354出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5sm01832c
关键词
-
类别
资金
- National Science Foundation [1247945]
- Welch Foundation [F-1696]
- Gulf of Mexico Research Initiative
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [1247945] Funding Source: National Science Foundation
Inverse methods of statistical mechanics are becoming productive tools in the design of materials with specific microstructures or properties. While initial studies have focused on solid-state design targets (e.g., assembly of colloidal superlattices), one can alternatively design fluid states with desired morphologies. This work addresses the latter and demonstrates how a simple iterative Boltzmann inversion strategy can be used to determine the isotropic pair potential that reproduces the radial distribution function of a fluid of amorphous clusters with prescribed size. The inverse designed pair potential of this ideal cluster fluid, with its broad attractive well and narrow repulsive barrier at larger separations, is qualitatively different from the so-called SALR form most commonly associated with equilibrium cluster formation in colloids, which features short-range attractive (SA) and long-range repulsive (LR) contributions. These differences reflect alternative mechanisms for promoting cluster formation with an isotropic pair potential, and they in turn produce structured fluids with qualitatively different static and dynamic properties. Specifically, equilibrium simulations show that the amorphous clusters resulting from the inverse designed potentials display more uniformity in size and shape, and they also show greater spatial and temporal resolution than those resulting from SALR interactions.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据