科研之友
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摘要
Within the framework of classical density functional theory, the thermodynamic driving forces for CO2 microbubble nucleation have been quantitatively evaluated in the foaming of polypropylene containing amorphous and crystalline structures. After the addition of fluorinated polyhedral oligomeric silsesquioxane particles into the polypropylene matrix, we construct different composite surfaces with nanoscale roughness for bubble nucleation. Meanwhile, as the dissolved CO2 molecules increase, the corresponding CO2/PP binary melts can be formulated in the systems. Due to the roughness effect coupled with the weak interactions of particle-PP, PP chains in the binary melts are depleted from the surfaces, leading to a significant enhancement of osmotic pressure in depletion regions. During the foaming process, a large number of dissolved CO2 molecules are squeezed into the regions, thus local supersaturations are dramatically improved, and the energy barriers for bubble nucleation are dramatically reduced. Moreover, when the nanocomposite surfaces display ordered nanoscale patterns, the energy barriers can be further reduced to their respective minimum values, and the bubble number densities reach their maximum. Accordingly, the bubble number densities can be enhanced by 4 or 5 orders of magnitude for bubbles nucleated on the crystalline or amorphous PP nanocomposite surface. In contrast, when the foaming pressure is increased from 15 to 20 MPa, the elevated bubble number density in the foaming PP matrix is less than one order of magnitude. As a result, the enhancement of local supersaturation induced by the controlled nanoscale roughness is much more effective than that of bulk supersaturation given by high pressure.
