(253bk) Simulation-Based Design of Copolymer Sequence Using the Kinetic Monte Carlo Method
- Conference: AIChE Annual Meeting
- Year: 2016
- Proceeding: 2016 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
- Time: Monday, November 14, 2016 - 6:00pm-8:00pm
We developed a general KMC simulation framework that simulates free radical copolymerization, with the ability to keep track of the explicit sequence of polymer formed at any instant of the reaction, from which the statistics related to sequence distribution can be easily extracted, such as dyad or triad fractions and sequence length distribution . The efficiency of this simulation model is maximized, reducing the simulation time while keeping accurate results for polymer sequence distributions and other properties including molecular weight distribution and copolymer composition . The model was used for simulation based design for specific targets on sequence characteristics, and has the potential of being integrated into a simulation based optimization algorithm that searches for the required synthesis conditions for desired sequence properties.
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