论文标题
评论结晶纤维素的纳米级润湿
Comment on Nanoscale Wetting of Crystalline Cellulose
论文作者
论文摘要
在最近的出版物中，Trentin等人采用了广泛使用的水的TIP3P模型，利用分子动力学（MD）模拟来对纤维素的不同多晶型纤维素的润湿进行理论研究。在这里，我们表明，模拟中采用的特定水模型的选择对结果有关键的影响，这是作者所忽略的。特别是，水的TIP3P模型具有不切实际的表面张力值，这会损害该模型进行的润湿研究。诸如TIP4P2005之类的复杂模型稍微复杂，可以正确重现水的表面张力。结果，使用低张紧TIP3P模型的纤维素润湿的MD模拟结果显示，在情况下，更现实的TIP4P2005水模型预测了水滴在纤维素上的形成。
In a recent publication, Trentin et al employed Molecular Dynamics (MD) simulations for the theoretical study of the wetting of the different polymorphs of cellulose by water, using the widely employed TIP3P model of water. Here we show that the selection of the particular water model employed in the simulations has a critical impact in the results, a point overlooked by the authors. In particular, the TIP3P model of water has an unrealistically low value of the surface tension which compromises wetting studies made with this model. Slightly more complex models such as TIP4P2005 correctly reproduce the surface tension of water. As a consequence, the results of MD simulations of cellulose wetting using the low-tension TIP3P model show full wetting in situations that the more realistic TIP4P2005 water model predicted the formation of a water droplet onto cellulose.
