CECAM, Centre Européen de Calcul Atomique et Moléculaire, École Polytechnique Fédérale de Lausanne, Batochime - Avenue Forel 2, Lausanne, 1015, Switzerland.
Straetmans High TAC GmbH, Hamburg, Germany.
Phys Chem Chem Phys. 2022 May 18;24(19):11992-12001. doi: 10.1039/d2cp00504b.
The homogeneous covering of amphiphillic polymer molecules onto metallic surfaces is of great importance for corrosion inhibitor applications. Lyophillic side chains grafted onto a lyophobic backbone act as anchors that allow the molecule to absorb at the metallic surface preventing the exposure with the solvent. Coarse-grained simulations are used to study the sorption and conformation behaviour of amphiphillic grafted polymers for corrosion inhibition. The backbone insolubility is found to play a key role in the sorption and conformation behaviour in the dilute limit. For finite concentrations, moderate backbone solubility and moderate molecule concentrations achieve optimal surface coverage, while highly a lyophobic backbone leads to bulk-like structures as a consequence of aggregation.
两亲性聚合物分子在金属表面的均匀覆盖对于腐蚀抑制剂的应用非常重要。接枝在疏水性主链上的亲水性侧链作为锚,使分子能够在金属表面吸收,防止与溶剂接触。使用粗粒化模拟来研究用于腐蚀抑制的两亲性接枝聚合物的吸附和构象行为。发现疏水性主链的不溶性在稀溶液极限中的吸附和构象行为中起着关键作用。对于有限浓度,适度的主链溶解度和适度的分子浓度可实现最佳的表面覆盖,而高度疏水性的主链则由于聚集而导致类似体相的结构。