The phase behavior and interfacial tension of ternary polymeric mixtures (polystyrene/polystyrene-b-poly(methyl methacrylate)/poly(methyl methacrylate), PS/PS-b-PMMA/PMMA) are investigated by dissipative particle dynamics (DPD) simulations.

We explored the effects of the repulsion parameter ($a_{AB}$) and chain length (N_HA or N_HB) of homopolymers on the interfacial properties of A_n/A_x/2B_xA_x/2/B_m ternary polymeric blends using dissipative particle dynamics (DPD) simulations. Our simulations show that: (i) The ternary blends exhibit the significant segregation at the repulsion parameter ($a_{AB}$ = 40). (ii) Both the interfacial tension and the density of triblock copolymer at the center of the interface increase to a plateau with increasing the homopolymer chain length, which indicates that the triblock copolymers with shorter chain length exhibit better performance as the compatibilizers for stabilizing the blends. (iii) For the case of N_HA = 4 (chain length of homopolymers A_n) and N_HB (chain length of homopolymers B_m) ranging from 16 to 64, the blends exhibit larger interfacial widths with a weakened correlation between bead A_n and B_m of homopolymers, which indicates that the triblock copolymer compatibilizers (A_x/2B_xA_x/2) show better performance in reducing the interfacial tension. The effectiveness of triblock copolymer compatibilizers is, thus, controlled by the regulation of repulsion parameters and the homopolymer chain length. This work raises important considerations concerning the use of the triblock copolymer as compatibilizers in the immiscible homopolymer blend systems.

Grand Canonical Monte Carlo (GCMC) simulation and Molecular Dynamics (MD) simulations were used to study the effects of temperature (310 K to 400 K), pressure (≤30 MPa) and water content (0 molecule/nm³ to 9 molecule/nm³) on the adsorption and diffusion behavior of CH₄ and C₂H₆ in 3 nm kaolinite slit under supercritical conditions. The obtained adsorption capacity, isosteric adsorption heat, concentration distribution and diffusion coefficient were analyzed and compared. The simulation results show that the adsorption capacity of C₂H₆ is higher under low pressure conditions, and the adsorption capacity of CH₄ is higher under high pressure conditions due to the small molecular radius and increased adsorption space. The addition of water molecules and the increase in temperature will reduce the adsorption capacity and isosteric adsorption heat of the two gases. We analyzed the changes in Langmuir volume and Langmuir pressure of the two gases under different temperature and water content conditions. The addition of water molecules and the increase in temperature will reduce the saturation adsorption capacity (which has a greater effect on C₂H₆) and the adsorption rate of the two gases in the kaolinite slit. The water molecules occupy the adsorption site of the gas molecules (limiting the diffusion of the gas molecules), which reduces the interaction between gas molecules and the wall surface, thus altering the distribution of the two gases in the slit. The increase in temperature will accelerate the oscillation of the gas molecules, increasing diffusion, and also leads to a reduction in the peak value of the adsorption peaks of the two gases.