非离子微凝胶的数值模拟研究进展
Numerical modelling of non-ionic microgels: an overview
摘要：
微凝胶是复杂的大分子。这些胶体尺寸的聚合物网络具有内部自由度，并且取决于制成它们的聚合物，可以获得对环境（温度、pH、盐浓度等）变化的响应性。除了在许多实际应用中有价值外，微凝胶在解决基础物理问题方面也非常重要。因此，这些过去的几年里已经看到了快速发展的协议，用于合成微凝胶，和越来越多的研究已经致力于调查他们的整体性质。然而，从数值的角度来看，图片是更分散的，作为固有的多尺度性质的微凝胶，其批量行为至关重要地取决于微观细节，不能在一个单一的粗粒化水平处理。在这里，我们提出了一个概述的方法和模型，已经提出来描述非离子微凝胶在不同的长度尺度，从原子到单粒子水平。我们特别关注单体解析模型，因为这些模型具有正确的细节水平，可以捕获微凝胶最重要的特性，即响应性和柔软性。我们建议，这些微观的描述，如果足够现实的话，可以作为出发点，开发更粗粒度的表示需要调查散装悬浮液的行为。
英文摘要：
Microgels are complex macromolecules. These colloid-sized polymer networks possess internal degrees of freedom and, depending on the polymer(s) they are made of, can acquire a responsiveness to variations of the environment (temperature, pH, salt concentration, etc.). Besides being valuable for many practical applications, microgels are also extremely important to tackle fundamental physics problems. As a result, these last years have seen a rapid development of protocols for the synthesis of microgels, and more and more research has been devoted to the investigation of their bulk properties. However, from a numerical standpoint the picture is more fragmented, as the inherently multi-scale nature of microgels, whose bulk behaviour crucially depends on the microscopic details, cannot be handled at a single level of coarse-graining. Here we present an overview of the methods and models that have been proposed to describe non-ionic microgels at different length-scales, from the atomistic to the single-particle level. We especially focus on monomer-resolved models, as these have the right level of details to capture the most important properties of microgels, responsiveness and softness. We suggest that these microscopic descriptions, if realistic enough, can be employed as starting points to develop the more coarse-grained representations required to investigate the behaviour of bulk suspensions.
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