Department of Theoretical Chemistry, Institute of Chemical Sciences, Faculty of Chemistry, MCS University, 20031 Lublin, Poland.
Int J Mol Sci. 2022 Oct 24;23(21):12802. doi: 10.3390/ijms232112802.
Wetting phenomena in a lattice model of particles having two chemically different halves (A and B) and being in contact with solid substrates have been studied with Monte Carlo methods. The energy of the interaction between a pair of neighboring particles has been assumed to depend on the degree to which the AA, AB and BB regions face each other. In this work, we have assumed that uAA=-1.0 and considered three series of systems with uAB=uBB, uAB=0 and uBB=0. The phase behavior of bulk systems has been determined. In particular, it has been shown that at sufficiently low temperatures the bulk systems order into the superantiferromagnetic (SAF) phase, or into the antiferromagnetic (AF) phase, depending on the magnitudes of AA, AB and BB interaction energies, uAA, uAB and uBB. The SAF structure occurs whenever ϵ=uAA+uBB-2uAB is lower than zero and the AF structure is stable when ϵ is greater than zero. The wetting behavior has been demonstrated to depend strongly on the structure of the bulk condensed phase, the interactions between fluid particles and the strength of the surface potential. In all series, we have found the dewetting transition, resulting from the limited stability of different ordered structures of surface phases. However, in the systems that exhibit the gas-liquid transition in the bulk, the reentrant wetting transition has been observed at sufficiently high temperatures. The mechanism of dewetting and reentrant wetting transitions has been determined. Moreover, we have also demonstrated, how the dewetting transition in the series with uAB=0 is affected by the wall selectivity, i.e., when the interaction between the parts A and B of fluid particles and the solid is different.
已经使用蒙特卡罗方法研究了具有两个化学不同半部分(A 和 B)并与固体基底接触的粒子的格子模型中的润湿现象。假设相邻粒子对之间的相互作用能取决于 AA、AB 和 BB 区域彼此相对的程度。在这项工作中,我们假设 uAA=-1.0,并考虑了三个系列的系统,其中 uAB=uBB、uAB=0 和 uBB=0。已经确定了体相系统的相行为。特别是,已经表明,在足够低的温度下,体相系统会进入超反铁磁(SAF)相或反铁磁(AF)相,具体取决于 AA、AB 和 BB 相互作用能 uAA、uAB 和 uBB 的大小。当 ϵ=uAA+uBB-2uAB 小于零时会出现 SAF 结构,而当 ϵ 大于零时 AF 结构是稳定的。已经证明,润湿行为强烈依赖于体相凝聚相的结构、流体粒子之间的相互作用以及表面势的强度。在所有系列中,我们都发现了由于表面相不同有序结构的有限稳定性而导致的去湿转变。然而,在 bulk 中表现出气液转变的系统中,在足够高的温度下观察到了再润湿转变。已经确定了去湿和再润湿转变的机制。此外,我们还表明了在 uAB=0 的系列中,去湿转变如何受到壁选择性的影响,即当流体粒子的 A 和 B 部分与固体之间的相互作用不同时。