From canyons to valleys: Numerically continuing sticky-hard-sphere clusters to the landscapes of smoother potentials
From canyons to valleys: Numerically continuing sticky-hard-sphere clusters to the landscapes of smoother potentials
复制标题
从峡谷到山谷：数值上连续的粘性硬球簇到更平滑潜力的景观
DOI：
10.1103/physreve.101.042608
复制
发表时间：
2020
影响因子：
2.4
通讯作者：
Holmes-Cerfon, Miranda
中科院分区：
文献类型：
--
作者：
Trubiano, Anthony;Holmes-Cerfon, Miranda
我们研究了具有短程吸引相互作用的粒子的能量景观，随着相互作用范围的增加。从“粘性”硬球的局部最小值集开始，即，只有当它们的表面完全接触时，它们才相互作用，我们使用数值延拓来随着势的范围的增加而演化局部最小值（簇），使用Lennard-Jones和莫尔斯相互作用势族。随着距离的增加，集群合并，直到在长距离上只剩下一个或两个集群。我们比较了不同的潜力，并发现，对于短期和中期范围内，高达约30%的颗粒直径，连续的集群是几乎相同的，无论是内部和跨家庭的潜力。对于更长的范围，集群变化显着，与家庭之间的变化比家庭内的潜力。我们分析了合并事件背后的机制，发现大多数重排发生时，一对非键合粒子的范围内的潜力。对于非谐波簇出现例外，即，那些在其Hessian中具有零特征值的，其经历更全局的重排。
We study the energy landscapes of particles with short-range attractive interactions as the range of the interactions increases. Starting with the set of local minima forhard spheres that are “sticky,” i.e., they interact only when their surfaces are exactly in contact, we use numerical continuation to evolve the local minima (clusters) as the range of the potential increases, using both the Lennard-Jones and Morse families of interaction potentials. As the range increases, clusters merge, until at long ranges only one or two clusters are left. We compare clusters obtained by continuation with different potentials and find that for short and medium ranges, up to about 30% of particle diameter, the continued clusters are nearly identical, both within and across families of potentials. For longer ranges, the clusters vary significantly, with more variation between families of potentials than within a family. We analyze the mechanisms behind the merge events and find that most rearrangements occur when a pair of nonbonded particles comes within the range of the potential. An exception occurs for nonharmonic clusters, i.e., those that have a zero eigenvalue in their Hessian, which undergo a more global rearrangement.