Department for the Modeling of Physico-Chemical Processes, Maria Curie-Skłodowska University, Lublin, Poland.
J Chem Phys. 2011 Aug 7;135(5):054703. doi: 10.1063/1.3617413.
Density functional approach is applied to study the phase behavior of Lennard-Jones(12,6) fluid in pillared slit-like pores. Our focus is in the evaluation of phase transitions in fluid adsorbed in the pore of a fixed width. If the length of pillars is sufficiently large, we observe additional phase transitions of the first and second order due to the symmetry breaking of the distribution of chain segments and fluid species with respect to the slit-like pore center. Re-entrant symmetry changes and additional critical, critical end points and tricritical points then are observed. The scenario of phase changes is sensitive to the energy of fluid-solid interaction, the amount, and the length of the pillars. Quantitative trends and qualitative changes of the phase diagrams topology are examined depending on the values of these parameters.
密度泛函方法被应用于研究在支柱狭缝状孔中 Lennard-Jones(12,6)流体的相行为。我们的重点是评估固定宽度孔中吸附的流体的相变。如果支柱的长度足够大，我们会观察到由于链段和流体物种相对于狭缝状孔中心的分布的对称性破缺而导致的第一和第二级相变。然后观察到重新进入的对称变化以及附加的临界、临界点和三叉点。相变化的情况对流体-固体相互作用的能量、支柱的数量和长度敏感。根据这些参数的值，检查了相图拓扑的定量趋势和定性变化。
