Due to the asymmetry of surface properties and shape features

Janus particles exhibit unique mechanical

optical

electrical

magnetic and amphiphilic properties

thereby demonstrating broad prospects for applications with respect to the construction of complex-assembled structures and the design of novel functional materials.In this review

recent progress on the rational design

tailored superstructures

and functionalities of self-assembling systems with Janus particles is systematically summarized

focusing on the perspective of simulation and theoretical analyses.From the aspects of the precise construction of the assembled structures and corresponding dynamic responses

entropy-driven regulation of the interfacial structures

nonequilibrium assembling dynamics

and the simulation and prediction of functionalities of the building blocks of Janus particles

the thermodynamic and kinetic mechanisms of the hierarchical assembled structures of Janus particles are elucidated

and the functionalities and potential applications of the polymer-matrix composites are introduced.Further

it is pointed out that the rational design of the asymmetric properties and the delicate control of the thermodynamic equllibrium of composites of Janus particles are the key to developing correspondingly novel functional materials.The future development and challenges of Janus particles are described finally.