Solubility and diffusion coefficient in polymer of disperse dyes in supercritical carbon dioxide

测定了分散染料在超临界CO2中的溶解度和分散染料在聚合物中的扩散系数，并利用热力学模型进行了关联。对超临界流体中的扩散系数进行了分子模拟。澄清了溶解度的温度和压力依赖性，并估计了在超临界二氧化碳中扩散到聚合物的活化能。提出了用非平衡态分子动力学计算互扩散系数的方法。

Solubilities of disperse dyes in supercritical carbon dioxide and diffusion coefficients of disperse dyes to polymer in supercritical carbon dioxide were measured and correlated by thermodynamic models. Molecular simulation for diffusion coefficients in supercritical fluids were carried out. The temperature and pressure dependences of solubility were clarified and the activation energy of diffusion to polymer in supercritical carbon dioxide was estimated. The method for mutual diffusivity by non-equilibrium molecular dynamics was proposed.