Huang Shanghui, Quevillon Michael J, Kyhl Soren, Whitmer Jonathan K
Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, USA.
Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, USA.
J Chem Phys. 2020 Apr 7;152(13):134901. doi: 10.1063/1.5144984.
Controlling the assembly of colloidal particles into specific structures has been a long-term goal of the soft materials community. Much can be learned about the process of self-assembly by examining the early stage assembly into clusters. For the simple case of hard spheres with short-range attractions, the rigid clusters of N particles (where N is small) have been enumerated theoretically and tested experimentally. Less is known, however, about how the free energy landscapes are altered when the inter-particle potential is long-ranged. In this work, we demonstrate how adaptive biasing in molecular simulations may be used to pinpoint shifts in the stability of colloidal clusters as the inter-particle potential is varied. We also discuss the generality of our techniques and strategies for application to related molecular systems.
控制胶体颗粒组装成特定结构一直是软材料领域的长期目标。通过研究早期组装成簇的过程，可以了解到很多关于自组装过程的信息。对于具有短程吸引力的硬球这种简单情况，理论上已经列举了N个粒子（N较小）的刚性簇并进行了实验测试。然而，当粒子间势是长程的时候，关于自由能景观如何改变则了解较少。在这项工作中，我们展示了分子模拟中的自适应偏置如何用于确定随着粒子间势的变化胶体簇稳定性的转变。我们还讨论了我们的技术和策略在相关分子系统中的应用普遍性。
