Xianbo Huang | Searcharxiv

arXiv2026

Chain conformations in adsorbed layer during polymer capillary imbibition

We conducted molecular dynamics simulations to investigate chain conformations in adsorbed layers during polymer capillary imbibition. While the imbibition length adheres to the classical Lucas-Washburn equation, a notable deviation in mobile bead density emerges under strong confinement, consistent with \emph{in situ} dielectric spectroscopy experiments. The proportion of loop structures within adsorbed layers progressively increases during capillary infiltration, attributed to the relaxation of initially stretched chains toward equilibrium configurations. Furthermore, systematic analysis revealed that chain relaxation dynamics exhibit length-dependent retardation, especially under high confinement. The characteristic desorption time demonstrates chain-length dependence in quantitative agreement with scaling predictions.

cond-mat.soft↗

arXiv2024

Dimensional Analysis Theory and Molecular Dynamics Simulation of Polypropylene Melt Flow during Injection Molding Process

Flow marks are common surface defects that occur in injection-molded products. Their formation may be related to the flow process of the melt in the mold. Through dimensional analysis, we have discovered that the geometric shape of the flow field is controlled by specific dimensionless quantities. These quantities can be summarized as follows: geometric dimensionless quantities related to the shape of the mold, material dimensionless quantities related to the melt and mold materials, and physical dimensionless quantities related to the flow. When the geometric shape of the mold changes proportionally, with the melt and mold material fixed, and the initial temperature of the melt and mold fixed, the geometric shape of the flow field will be solely controlled by the Weissenberg number Wi. If Wi is kept constant, changing the injection speed, changing the relaxation time of the polypropylene melt, or scaling the mold will result in similar geometric shapes of the flow field. If the size of the mold is not changed, the geometric shape of the flow field will be the same. Since the dimensionless equation represents a similar system of all sizes, we verified the above conclusion through molecular dynamics simulations at a smaller scale. After further improvement of the micro simulation system, there is a possibility of visualizing the formation process of flow marks. This would greatly aid in the advancement of theory and the elimination of flow marks in production and experiments. This work also illustrates that the methodology of dimensional analysis plus molecular dynamics simulation may be applied to a wider range of other systems, scaling down large systems and thus significantly reducing their computational effort.

cond-mat.soft↗