Final published version
Licence: CC BY
Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Mesoscale artificial synthesis of conjugated microporous polymers †
AU - Mollart, Catherine
AU - Ciborowski, Bartosz
AU - Trewin, Abbie
PY - 2023/12/1
Y1 - 2023/12/1
N2 - This work reports the mesoscale artificial synthesis of a conjugated microporous polymer, CMP-1, using a hybrid coarse-grained methodology. Whilst using a coarse grain approach does give a lower density and surface area when compared to the all-atom equivalent, this allowed a simulation cell volume scale-up of up to 64 times, and an overall speed-up factor of 44% when compared to the all-atom equivalent.
AB - This work reports the mesoscale artificial synthesis of a conjugated microporous polymer, CMP-1, using a hybrid coarse-grained methodology. Whilst using a coarse grain approach does give a lower density and surface area when compared to the all-atom equivalent, this allowed a simulation cell volume scale-up of up to 64 times, and an overall speed-up factor of 44% when compared to the all-atom equivalent.
KW - Biomedical Engineering
KW - Chemical Engineering (miscellaneous)
KW - Chemistry (miscellaneous)
KW - Energy Engineering and Power Technology
KW - Industrial and Manufacturing Engineering
KW - Materials Chemistry
KW - Process Chemistry and Technology
U2 - 10.1039/d3me00130j
DO - 10.1039/d3me00130j
M3 - Journal article
SP - 1456
EP - 1461
JO - Molecular Systems Design & Engineering
JF - Molecular Systems Design & Engineering
SN - 2058-9689
IS - 12
ER -