MetaParticles：具有可调与响应特性的计算工程纳米粒子
MetaParticles: Computationally engineered nanomaterials with tunable and responsive properties
AI总结：
本文提出MetaParticles柔性粒子通用模型，用弹簧连接Lennard-Jones珠子表示粒子，通过布朗动力学模拟揭示其力学性能随尺寸、排列和应力区域变化，并展现不同变形机制，为生物医学和仿生超材料设计奠定基础。
摘要：
在模拟中，粒子传统上被视为具有可变尺寸、形状和相互作用参数的刚性平台。虽然这种表示适用于刚性核心平台，但由软平台（例如胶束、聚合物、弹性体、脂质）组成的粒子在施加外部应力时不可避免地会发生变形。我们引入了一种用于柔性粒子的通用模型，称之为MetaParticles（MP）。这些粒子具有可调特性，能够响应施加的张力并发生变形。一个metaparticle被表示为一组由类弹簧势相互连接的Lennard-Jones珠子。我们模拟了一系列具有不同尺寸和对称性的metaparticles，对其施加外部应力，随后在应力释放后进行弛豫。各个珠子的位置和取向通过布朗动力学进行传播。模拟结果表明，metaparticles的力学性能随尺寸、珠子排列方式和施加应力区域而变化，并且表现出类似弹性体对外部应力的响应。此外，metaparticles通过不同机制发生变形，即小型MP一步改变形状，而较大的MP则遵循多步变形路径，并伴随珠子内部重排。该模型是朝着开发与理解具有可适应特性的粒子迈出的第一步，这些粒子在生物医学应用和仿生超材料设计中具有潜在用途。
英文摘要：
In simulations, particles are traditionally treated as rigid platforms with variable sizes, shapes and interaction parameters. While this representation is applicable for rigid core platforms, particles consisting of soft platforms (e.g. micelles, polymers, elastomers, lipids) inevitably deform upon application of external stress. We introduce a generic model for flexible particles which we call MetaParticles (MP). These particles have tunable properties, can respond to applied tension and can deform. A metaparticle is represented as a collection of Lennard-Jones beads interconnected by spring-like potentials. We model a series of metaparticles of variable sizes and symmetries, which we subject to external stress followed by relaxation upon stress release. The positions and the orientations of the individual beads are propagated by Brownian dynamics. The simulations show that the mechanical properties of the metaparticles vary with size, bead arrangement and area of applied stress, and share an elastomer-like response to applied stress. Furthermore, metaparticles deform following different mechanisms, i.e., small MPs change shape in one step, while larger ones follow a multi-step deformation pathway, with internal rearrangements of the beads. This model is the first step towards the development and understanding of particles with adaptable properties with biomedical applications and in the design of bioinspired metamaterials.
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