Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 118, Issue 7, Pages 1916-1924Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp409664d
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Funding
- National Science Foundation [DMR-0908781, DMR-1310258, OCI-0821527]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1310258] Funding Source: National Science Foundation
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Because of the complex connectivity of cross-linked polymers, generating structures for molecular simulations is a nontrivial task. In this work, a general methodology is presented for constructing post-cross-linked polymers by a new two-stage implementation of the Polymatic simulated polymerization algorithm, where linear polymers are first polymerized and then cross-linked. It is illustrated here for an example system of thermally cross-linked octene-styrene-divinylbenzene (OS-DVB) copolymers. In the molecular models, the degree of cross-linking is ranged from 0 to 100%, and the resulting structural and thermal properties are examined. The simulations reveal an increase in the free volume with higher cross-linking degrees. Shifts in the peaks of the structure factors, which are assigned to contributions from the backbone and side-chain atoms, correspond to the formation of larger free volume elements. Furthermore, the glass transition temperatures increase with higher degrees of cross-linking, while the thermal expansivity decreases. Comparisons with experimental results for similar systems are made when available. As demonstrated here, the presented methodology will provide an effective route to simulating post-cross-linked polymers for a variety of applications, which will enable an improved understanding of their structure-property relationships.
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