Multiscale schemes for the predictive description and virtual engineering of materials.

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This report documents research carried out by the author throughout his 3-years Truman fellowship. The overarching goal consisted of developing multiscale schemes which permit not only the predictive description but also the computational design of improved materials. Identifying new materials through changes in atomic composition and configuration requires the use of versatile first principles methods, such as density functional theory (DFT). Using DFT, its predictive reliability has been investigated with respect to pseudopotential construction, band-gap, van-der-Waals forces, and nuclear quantum effects. Continuous variation of chemical composition and derivation of accurate energy gradients in compound space has been developed within a ... continued below

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35 p.

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von Lilienfeld-Toal, Otto Anatole September 1, 2010.

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Description

This report documents research carried out by the author throughout his 3-years Truman fellowship. The overarching goal consisted of developing multiscale schemes which permit not only the predictive description but also the computational design of improved materials. Identifying new materials through changes in atomic composition and configuration requires the use of versatile first principles methods, such as density functional theory (DFT). Using DFT, its predictive reliability has been investigated with respect to pseudopotential construction, band-gap, van-der-Waals forces, and nuclear quantum effects. Continuous variation of chemical composition and derivation of accurate energy gradients in compound space has been developed within a DFT framework for free energies of solvation, reaction energetics, and frontier orbital eigenvalues. Similar variations have been leveraged within classical molecular dynamics in order to address thermal properties of molten salt candidates for heat transfer fluids used in solar thermal power facilities. Finally, a combination of DFT and statistical methods has been used to devise quantitative structure property relationships for the rapid prediction of charge mobilities in polyaromatic hydrocarbons.

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35 p.

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  • Report No.: SAND2010-6251
  • Grant Number: AC04-94AL85000
  • DOI: 10.2172/991008 | External Link
  • Office of Scientific & Technical Information Report Number: 991008
  • Archival Resource Key: ark:/67531/metadc1013182

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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  • September 1, 2010

Added to The UNT Digital Library

  • Oct. 14, 2017, 8:36 a.m.

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  • Oct. 24, 2017, 2:36 p.m.

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von Lilienfeld-Toal, Otto Anatole. Multiscale schemes for the predictive description and virtual engineering of materials., report, September 1, 2010; United States. (digital.library.unt.edu/ark:/67531/metadc1013182/: accessed November 22, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.