Leonhard K, Prausnitz J M, Radke C J
Lehrstuhl für Technische Thermodynamik, Schinkelstrasse 8, 52062 Aachen, Germany.
Langmuir. 2006 Mar 28;22(7):3265-72. doi: 10.1021/la052535h.
Lattice Monte Carlo simulations describe the adsorption of protein-like heteropolymer chains at an oil/water interface. The heteropolymers are designed sequences of 27 and 64 amino acid-type lattice sites taken from a 20-letter alphabet. We use our recently suggested energy scale to model oil and water. We investigate the effect of the oil parameters on adsorption properties of a single chain and on the aggregation of adsorbed chains while keeping the water parameters fixed to their optimum values found previously. By varying the oil parameters, we can cause a large range of adsorption behavior: from no adsorption to reversible adsorption to irreversible adsorption. We compare adsorption at a liquid/solid interface to that at a liquid/liquid interface. A liquid interface leads to stronger adsorption and denaturation than a solid interface with the same water and oil interaction parameters. We propose "optimal" oil parameters and use them to study multichain adsorption at a liquid interface.
晶格蒙特卡罗模拟描述了类蛋白质杂聚物链在油/水界面的吸附情况。这些杂聚物是从20个字母的字母表中选取的由27个和64个氨基酸型晶格位点组成的设计序列。我们使用最近提出的能量标度来模拟油和水。在保持水参数固定为先前找到的最佳值的同时，我们研究了油参数对单链吸附特性以及吸附链聚集的影响。通过改变油参数，我们可以引发大范围的吸附行为：从无吸附到可逆吸附再到不可逆吸附。我们将液/固界面的吸附与液/液界面的吸附进行了比较。在相同的水和油相互作用参数下，液体界面比固体界面导致更强的吸附和变性。我们提出了“最佳”油参数，并使用它们来研究液体界面的多链吸附。
