Wax Inhibition by Comb-like Polymers: Support of the Incorporation−Perturbation Mechanism from Molecular Dynamics Simulations

无定形固体 分子动力学 石蜡 结晶 材料科学 化学工程 化学物理 相图 分子 化学 结晶学 有机化学 相(物质) 计算化学 工程类
作者
Yun Hee Jang,Mario Blanco,Jefferson L. Creek,Yongchun Tang,William A. Goddard
出处
期刊:Journal of Physical Chemistry B [American Chemical Society]
卷期号:111 (46): 13173-13179 被引量:71
标识
DOI:10.1021/jp072792q
摘要

Deposition of wax on a cold surface is a serious problem in oil production. Progress in developing more effective wax inhibitors has been impeded by the lack of an established mechanism connecting the molecular structure to inhibitor efficiency. Some comb-like polymers having long alkyl side chains are known to decrease the rate of wax formation. Among several possible mechanisms, we investigate here the incorporation−perturbation mechanism. According to this mechanism, the inhibitor molecules in oil are preferentially partitioned (incorporation) toward the wax-rich (amorphous) wax deposits (soft wax), which then serves as a perturbation to slow down the ordering transition of soft amorphous wax into more stable but problematic hard wax crystals. Indeed, molecular dynamics simulations on an effective inhibitor molecule in both the oil phase and in the amorphous wax phase support the idea that the oil-to-wax partition of the inhibitor is energetically favorable. With the inhibitor molecule embedded, the structure of wax crystal is disturbed, significantly decreasing the order and significantly lowering the cohesive energy density relative to that of the pure wax crystal, supporting the slower transition from soft wax to hard wax. Thus, in the presence of an effective wax inhibitor, crystallization (formation of hard wax) is slowed dramatically, so that there is time to flush out the soft wax with a high-pressure flow inside the pipeline. This suggests design principles for developing improved wax inhibitors.
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