分子动力学模拟聚电解质在聚苯乙烯微球表面的吸附

Molecular Dynamics Simulation of Adsorption of Polyelectrolyte on the Polystyrene Microspheres

使用Materials Studio软件分别模拟阳离子聚电解质PDADMAC在PS微球表面和磺化PS微球表面的吸附。比较两个体系吸附平衡后的构型,发现PDADMAC可以更加舒展、均匀地吸附在磺化PS微球表面。并分别计算了PS-PDADMAC、磺化PS-PDADMAC体系的相互作用能,EPS-PDADMAC和EPS-SO3-PDADMAC的值分别在160kJ/mol和-90kJ/mol左右波动。模拟结果表明,PDADMAC在磺化PS微球表面吸附是一个自发过程,并且二者可以形成稳定的体系。

Adsorptions of cation polyelectrolyte （PDADMAC） onto the polystyrene microspheres and sulfonated polystyrene microspheres were simulated by the Materials Studio software respectively. The configurations of the PDADMAC after adsorption balance were compared, which indicates that the absorbed PDADMAC molecular on the sulfouated polystyrene microspheres was unfolded and homogenous. Interaction energies corresponding to these two systems were also calculated. The values of EPS-PDADMAC and EPS-SO3-PDADMAC are around 160kJ/mol and -90kJ/mol, respectively. The simulation result shows that the adsorption of PDADMAC on the sulfonated polystyrene microspheres is performed spontaneously, and the sulfonated PS and PDADMAC can form a stable system.