Thermal Protection Materials Branch and ‡AMA, Inc., Thermal Protection Materials Branch, NASA Ames Research Center , Moffett Field, California 94035, United States.
J Phys Chem B. 2017 Apr 6;121(13):2852-2863. doi: 10.1021/acs.jpcb.7b00327. Epub 2017 Mar 24.
Ab initio techniques are used to study the interaction of ethylene glycol and water with a phenolic polymer. The water bonds more strongly with the phenolic OH than with the ring. The phenolic OH groups can form hydrogen bonds between themselves. For more than one water molecule, there is a competition between water-water and water-phenolic interactions. Ethylene glycol shows the same effects as those of water, but the potential energy surface is further complicated by CH-phenolic interactions, different conformers of ethylene glycol, and two OH groups on each molecule. Thus, the ethylene glycol-phenolic potential is more complicated than the water-phenolic potential. The results of the ab initio calculations are compared to those obtained using a force field. These calibration studies show that the water system is easier to describe than the ethylene glycol system. The calibration studies confirm the reliability of force fields used in our companion molecular dynamics study of a phenolic polymer in water and ethylene solutions.
运用从头计算技术研究了乙二醇和水与酚醛聚合物的相互作用。水与酚羟基的结合比与环的结合要强。酚羟基之间可以形成氢键。对于超过一个水分子，水分子间的相互作用与水分子与酚羟基间的相互作用存在竞争。乙二醇表现出与水相同的效果，但由于 CH-酚羟基相互作用、乙二醇的不同构象和每个分子上的两个 OH 基团，使得乙二醇-酚羟基的势能面更加复杂。因此，乙二醇-酚羟基的势能比水-酚羟基的势能更为复杂。将从头计算的结果与使用力场得到的结果进行了比较。这些校准研究表明，水体系比乙二醇体系更容易描述。校准研究证实了我们在水和乙二醇溶液中进行的酚醛聚合物分子动力学研究中使用的力场的可靠性。
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