Computational screening of organic polymer dielectrics for novel accelerator technologies

Pilania, Ghanshyam; Weis, Eric; Walker, Ethan M.; Gilbertson, Robert D.; Muenchausen, Ross E.; Simakov, Evgenya I.

doi:10.1038/s41598-018-27572-1

Title: Computational screening of organic polymer dielectrics for novel accelerator technologies

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Abstract

The use of infrared lasers to power accelerating dielectric structures is a developing area of research. Within this technology, the choice of the dielectric material forming the accelerating structures, such as the photonic band gap (PBG) structures, is dictated by a range of interrelated factors including their dielectric and optical properties, amenability to photo-polymerization, thermochemical stability and other target performance metrics of the particle accelerator. In this direction, electronic structure theory aided computational screening and design of dielectric materials can play a key role in identifying potential candidate materials with the targeted functionalities to guide experimental synthetic efforts. In an attempt to systematically understand the role of chemistry in controlling the electronic structure and dielectric properties of organic polymeric materials, here we employ empirical screening and density functional theory (DFT) computations, as a part of our multi-step hierarchal screening strategy. Our DFT based analysis focused on the bandgap, dielectric permittivity, and frequency-dependent dielectric losses due to lattice absorption as key properties to down-select promising polymer motifs. In addition to the specific application of dielectric laser acceleration, the general methodology presented here is deemed to be valuable in the design of new insulators with an attractive combination of dielectric properties.

Authors:

Pilania, Ghanshyam ^[1]; Weis, Eric ^[1]; Walker, Ethan M. ^[1]; Gilbertson, Robert D. ^[1]; Muenchausen, Ross E. ^[1]; Simakov, Evgenya I. ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Publication Date:: 2018-06-18

Research Org.:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA); LANL Laboratory Directed Research and Development (LDRD) Program

OSTI Identifier:: 1457310

Report Number(s):: LA-UR-18-20571
Journal ID: ISSN 2045-2322

Grant/Contract Number:: AC52-06NA25396

Resource Type:: Accepted Manuscript

Journal Name:: Scientific Reports

Additional Journal Information:: Journal Volume: 8; Journal ID: ISSN 2045-2322

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: English

Subject:: 47 OTHER INSTRUMENTATION; electronic properties and materials; electronic structure

Citation Formats


                    Pilania, Ghanshyam, Weis, Eric, Walker, Ethan M., Gilbertson, Robert D., Muenchausen, Ross E., and Simakov, Evgenya I. Computational screening of organic polymer dielectrics for novel accelerator technologies.  United States: N. p., 2018. 
Web.  doi:10.1038/s41598-018-27572-1.

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                    Pilania, Ghanshyam, Weis, Eric, Walker, Ethan M., Gilbertson, Robert D., Muenchausen, Ross E., & Simakov, Evgenya I. Computational screening of organic polymer dielectrics for novel accelerator technologies.  United States.  https://doi.org/10.1038/s41598-018-27572-1

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                    Pilania, Ghanshyam, Weis, Eric, Walker, Ethan M., Gilbertson, Robert D., Muenchausen, Ross E., and Simakov, Evgenya I. Mon .  
"Computational screening of organic polymer dielectrics for novel accelerator technologies".  United States.  https://doi.org/10.1038/s41598-018-27572-1.  https://www.osti.gov/servlets/purl/1457310.

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@article{osti_1457310,

  title        = {Computational screening of organic polymer dielectrics for novel accelerator technologies},

  author       = {Pilania, Ghanshyam and Weis, Eric and Walker, Ethan M. and Gilbertson, Robert D. and Muenchausen, Ross E. and Simakov, Evgenya I.},

  abstractNote = {The use of infrared lasers to power accelerating dielectric structures is a developing area of research. Within this technology, the choice of the dielectric material forming the accelerating structures, such as the photonic band gap (PBG) structures, is dictated by a range of interrelated factors including their dielectric and optical properties, amenability to photo-polymerization, thermochemical stability and other target performance metrics of the particle accelerator. In this direction, electronic structure theory aided computational screening and design of dielectric materials can play a key role in identifying potential candidate materials with the targeted functionalities to guide experimental synthetic efforts. In an attempt to systematically understand the role of chemistry in controlling the electronic structure and dielectric properties of organic polymeric materials, here we employ empirical screening and density functional theory (DFT) computations, as a part of our multi-step hierarchal screening strategy. Our DFT based analysis focused on the bandgap, dielectric permittivity, and frequency-dependent dielectric losses due to lattice absorption as key properties to down-select promising polymer motifs. In addition to the specific application of dielectric laser acceleration, the general methodology presented here is deemed to be valuable in the design of new insulators with an attractive combination of dielectric properties.},

  doi          = {10.1038/s41598-018-27572-1},

  journal      = {Scientific Reports},

  number       = ,

  volume       = 8,

  place        = {United States},

  year         = {2018},

  month        = {6}

}

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