We performed implicit-solvent CG Langevin dynamics simulations in the isochoric-isothermal (NVT) ensemble using LAMMPS software package (54). The SPs and SMPs are represented as spheres with particle-particle interactions modeled using the colloid Lennard-Jones (LJ) potential (55), with particle-particle interaction strength, particle size and size dispersity, and particle masses chosen to reproduce the experimental structure of SP/SMP films. In the film geometry, we modeled particle-substrate interactions at the z = 0 surface of the simulation box with the 9-3 LJ potential, and we represented particle interactions with the water/air interface with a repulsive harmonic potential at the top of the simulation box. In the supraball geometry, we defined a spherical region of diameter Ds to mimic the outer surface of the emulsion droplet, and we modeled attractive interactions with this water/1-octanol interface with the 9-3 LJ potential. We chose the water/1-octanol particle-interface interaction strength, εP-I, to mimic the irreversible adsorption of particles to the interface; εP-I ranged from 54 to 278 kBT depending on the particle size and chemistry. All parameters governing the particle-particle and particle-interface interactions are listed in the Supplementary Materials, and schematics of the simulation box geometries are given in fig. S14.

For the film simulations, we performed a slow stage-wise increase in filling volume fraction η, as the simulation proceeded to mimic the increasing η in the film due to evaporation of water during the thin-film assembly process (mimicking an evaporation Pe ➔ 0). For the supraball simulations, we started from a randomized initial configuration at an initial η = 0.03 and then enabled the attractive particle-interface interactions and decreased Ds to model the shrinkage of the emulsion droplet as assembly proceeds. The rate of change of Ds was chosen to match the emulsion assembly Pe between simulation and experiments around Pe ~ 0.1. Full details of the simulation and analysis methodologies for the film and supraball simulations are given in the Supplementary Materials.

Note: The content above has been extracted from a research article, so it may not display correctly.



Q&A
Please log in to submit your questions online.
Your question will be posted on the Bio-101 website. We will send your questions to the authors of this protocol and Bio-protocol community members who are experienced with this method. you will be informed using the email address associated with your Bio-protocol account.



We use cookies on this site to enhance your user experience. By using our website, you are agreeing to allow the storage of cookies on your computer.