結合第一原理計算與實驗快速篩選合適超臨界流體染色製程之分散性染料

The supercritical fluid dyeing technology has drawn a great deal of attention by garment and textile industry because of the following advantages: producing no contaminated waste water, no longer required drying processes after dyeing, easily to recover and reuse carbon dioxide and excess dyes, substantially shorterdyeing time, and so on. However, this technology has not yet been widely used nowadays. Except for higher capital cost, the main reason is that relatively fewer dyes are available for supercritical fluid dyeing process when compared to traditional water dyeing process. This significantly limits the applicability of supercritical fluid dyeing process. According to our literature review, whether the dye is evenly distributed in the dyeing tank is affected by the process operating temperature and pressure, the solubility and diffusivity of the dye in the supercritical fluid, the stirring and fluid flow field in the dyeing tank. It is believed that both the distribution of the dye in the dyeing tank and the interaction between the dye and fabric influence the results of dyeing processes. The biennialresearch project aims to apply the first-principles thermodynamic model to predict dye solubility in supercritical carbon dioxide and use experimental measurements to verify the solubility predictions from the model. We expect to provide a fast and reliable way to estimate dye solubility in supercritical fluids for the industry through combining the first-principles thermodynamics model and experimental measurement. In addition, the first-principles thermodynamic model is used to investigate the interaction between dyes and polymers (or textile fibers) and compared to the supercritical fluid dyeing results in the literature, in order to explore the effect of interaction between dyes and polymers on the dyeing results. We expect to identify key clues for the design and screening of suitable dyes for supercritical fluid dyeing technology.