- Access to high-performance computing resources that are compatible with our workflow
- Improvement of workflow to minimize need for manual intervention
- Suggestions for and training with alternative software that may improve accuracy and speed of calculations, and speed of workflow, as relevant to our work
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Student willing to learn basics of geometry optimization, simulated annealing, and determination of pore characteristics of porous materials via simulation. Software of use will be LAMMPS.
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Some hands-on experience
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The University at Albany, SUNY
Chemistry, Room 029
1400 Washington Ave.
Albany, New York. 12222
CR-Rensselaer Polytechnic Institute
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No
Already behind2Start date is flexible
6
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05/11/2022
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We are wrapping up experimental work on this class of polymers and hope to publish in early summer. Computational work will be featured in part or in whole as a second publication following our experimental work.
Polymer chemistry, porous materials, Monte Carlo simulation, DFT-based geometry optimization and annealing, periodic vs. amorphous systems, Materials Studio, scripting
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Unlike crystalline porous materials (MOFs, zeolites, etc.), porous polymers lack experimentally-derived structural models from which properties can be simulated. We are developing a route to simulating these polymers and deriving structure-property relationships based on simulation. We aim to follow success in the initial stages of our work by developing more sophisticated algorithms to computer-driven polymer modification (that is, without human intervention), leading to large datasets that can be used to discover structure-property relationships in these materials that would be too cumbersome to reveal with manual design.
Likely; we look forward to discussing options with project Mentor
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