English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

The increased energy and power density required in modern electronics poses achallenge for designing new dielectric polymer materials with high energydensity while maintaining low loss at high applied electric fields. Recently,an advanced computational screening method coupled with hierarchical modellinghas accelerated the identification of promising high energy density materials.It is well known that the dielectric response of polymeric materials is largelyinfluenced by their phases and local heterogeneous structures as well asoperational temperature. Such inputs are crucial to accelerate the design anddiscovery of potential polymer candidates. However, an efficient computationalframework to probe temperature dependence of the dielectric properties ofpolymers, while incorporating effects controlled by their morphology is stilllacking. In this paper, we propose a scalable computational framework based onreactive molecular dynamics with a valence-state aware polarizable chargemodel, which is capable of handling practically relevant polymer morphologiesand simultaneously provide near-quantum accuracy in estimating dielectricproperties of various polymer systems. We demonstrate the predictive power ofour framework on high energy density polymer systems recently identifiedthrough rational experimental-theoretical co-design. Our scalable and automatedframework may be used for high-throughput theoretical screenings ofcombinatorial large design space to identify next-generation high energydensity polymer materials.

Computational framework for polymer synthesis to study dielectric properties using polarizable reactive molecular dynamics