论文标题
晶格Boltzmann自我提供手性活跃液滴的模拟
Lattice Boltzmann simulations of self-propelling chiral active droplets
论文作者
论文摘要
活性物质描述了其成分的材料,其成分是通过连续的能量消耗从平衡中驱动的,例如从ATP驱动。由于成分的可定向特征,主动悬浮液可以达到液体晶体顺序,理论上可以描述为活性液晶。它们固有的非平衡动力学会引起一系列新的引人注目的效果,在大多数情况下,使用晶格Boltzmann模型(LB)将其表征为数值模拟。在许多活跃的生物系统中,手性都起着重要的作用。诸如DNA,肌动蛋白或微管之类的生物分子形成螺旋结构,在足够高的密度和没有活性力的情况下,它们倾向于自组装成扭曲的胆固性相。因此,了解手性与活动之间相互作用的结果是一个重要且及时的问题。在研究一滴手性物质的3D中,我们发现了一种新的运动模式的证据,其中表面拓扑缺陷的旋转运动以风扇状的方式排列。由于基本的手性,由此产生的常规推进运动是一种惊人的现象,也可以用于实际应用中。在进行研究中,使用平行(MPI)实施了晶格Boltzmann模型以及可用的HPC资源,至关重要。我们已经使用了不同的HPC簇,其中包括这些ROCAS。这使我们能够在不同的计算基础架构上进行缩放测试。
Active matter describes materials whose constituents are driven out of equilibrium by continuous energy consumption, for instance from ATP. Due to the orientable character of the constituents, active suspensions can attain liquid crystalline order and can be theoretically described as active liquid crystals. Their inherently nonequilibrium dynamics causes a range of new striking effects, that in most cases have been characterized with numerical simulations, using lattice Boltzmann models (LB). In many active biological systems chirality plays an important role. Biomolecules such as DNA, actin, or microtubules form helical structures which, at sufficiently high density and in the absence of active forces, tend to self-assemble into twisted cholesteric phases. Understanding the outcome of the interplay between chirality and activity is therefore an important and timely question. Studying a droplet of chiral matter in 3D, we have found evidence of a new motility mode, where the rotational motion of surface topological defects, that arrange in a fan-like pattern. The resulting regular propulsive motion due to the underlying chirality is a striking phenomenon that can be also used in practical applications. The use of a parallel (MPI) implementation of lattice Boltzmann models, and available HPC resources, have been of fundamental importance in conducting the study. We have used different HPC clusters and among these RECAS. This allowed us to conduct a scaling test performed on different computational infrastructures.