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Formation of COF-5 in an Implicit Solvent Model

By Gr├╝nwald Group, Department of Chemistry

These three movies describe the formation of covalent organic framework, No. 5 (usually known as COF-5) in an implicit solvent model. The description for each of them is as follows:

  1. An extreme case in which the stacking interaction among molecules are turned off thus no COF structure formed after hundreds of nanoseconds.
  2. At experimental condition, the formation occurs through an event called "spinodal decomposition" which results in the creation of defective COF motifs spontaneously in the solution.
  3. A single case where the stacking interaction is scaled smaller so that the crystallization of COF-5 happens through the growth of a single, defect-free crystal, which is much desired in experiment.

System Status

last update: 02/17/18 6:13 pm
General Nodes
system cores % util.
ember 336/984 34.15%
kingspeak 760/864 87.96%
lonepeak 188/1100 17.09%
Restricted Nodes
system cores % util.
ash 6060/6060 100%
apexarch Status Unavailable
ember 1220/1220 100%
kingspeak 6528/6612 98.73%
lonepeak 400/400 100%

Cluster Utilization

Last Updated: 2/16/18