Browsing by Author "Huang, Yisheng"

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    Chain conformations and phase separation in polymer solutions with varying solvent quality
    Huang, Yisheng; Cheng, Shengfeng (Wiley, 2021-10-02)
    Molecular dynamics simulations are used to investigate the conformations of a single polymer chain, represented by the Kremer-Grest bead-spring model, in a solution with a Lennard-Jones liquid as the solvent when the interaction strength between the polymer and solvent is varied. Results show that when the polymer-solvent interaction is unfavorable, the chain collapses as one would expect in a poor solvent. For more attractive polymer-solvent interactions, the solvent quality improves and the chain is increasingly solvated and exhibits ideal and then swollen conformations. However, as the polymer-solvent interaction strength is increased further to be more than about twice the strength of the polymer-polymer and solvent-solvent interactions, the chain exhibits an unexpected collapsing behavior. Correspondingly, for strong polymer-solvent attractions, phase separation is observed in the solutions of multiple chains. These results indicate that the solvent becomes effectively poor again at very attractive polymer-solvent interactions. Nonetheless, the mechanism of chain collapsing and phase separation in this limit differs from the case with a poor solvent rendered by unfavorable polymer-solvent interactions. In the latter, the solvent is excluded from the domain of the collapsed chains while in the former, the solvent is still present in the pervaded volume of a collapsed chain or in the polymer-rich domain that phase separates from the pure solvent. In the limit of strong polymer-solvent attractions, the solvent behaves as a glue to stick monomers together, causing a single chain to collapse and multiple chains to aggregate and phase separate.
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    A Molecular Dynamics Study of Sessile Droplet Evaporation
    Huang, Yisheng (Virginia Tech, 2024-01-02)
    We employ molecular dynamics simulations to investigate the evaporation process of nanosized droplets adsorbed on a substrate. Beads interacting with each other via Lennard-Jones (LJ) potentials are used to construct the simulation systems. The solid substrate contains 6 layers of beads forming a face-centered-cubic lattice. The bottom 3 layers are held rigid while the rest is kept at a constant temperature with a Langevin thermostat. A liquid droplet, consisting of LJ beads as well, is placed on top of the substrate. An appropriate amount of vapor beads are also supplied to the simulation box to help establish liquid-vapor equilibrium. To ensure adsorption, a stronger attraction is rendered between the droplet and a circular patch of 3 layers of beads at the center of the substrate surface while the rest of the substrate is made non-sticky for the fluid beads. During equilibration, the droplet and vapor are maintained at the same temperature as the thermalized substrate. After relaxation, the droplet adheres to the attractive patch as expected. Then a deletion zone is introduced into the top part of the vapor region. Fluid beads in this zone are removed at a given rate. To ensure that the evaporation dynamics and kinetics are properly captured, only the thermalized substrate is kept at the constant temperature during droplet evaporation. To carry out steady-state evaporation, the removed beads are reintroduced into a channel through the substrate and right below the droplet's center. These beads are then supplied to the droplet, compensating for the evaporation loss at the droplet surface. When the evaporation rate and the insertion rate are balanced, the system enters a steady state with the droplet undergoing continuous evaporation and its contact line pinned at the boundary of the attractive patch on the substrate. A one-to-one correspondence is found between the evaporation rate and the total number of fluid beads in the simulation box, as well as the contact angle of the droplet. Using this steady nonequilibrium system, we have mapped out the flow, temperature, and density fields inside and around the evaporating droplet as well as the local evaporation flux along the droplet surface with unprecedented resolutions. The results are used to test the existing theories on sessile droplet evaporation.