Tags: density functional theory

Theses and Dissertations (1-16 of 16)

  1. Atomistic Studies of Structure-Property Relationships in Actinide and Transition Metal Alloys

    10 Jun 2021 | Contributor(s):: Startt, Jacob K.

    Advisors: Chaitanya Deo, Hamid Garmestani, Yan Wang, Farzad Rahnema, Preet Singh, Stephen RaimanIn this thesis, structure-property relationships are investigated for a series of nuclear material systems using density functional theory (DFT). Each chapter presents a unique problem within the field...

  2. Ethylene/Ethane Separation in Metal-Organic Framework by Computational Modeling

    10 Jun 2021 | Contributor(s):: You, Wenqin

    Advisors: David S Sholl, Krista S Walton, Ryan P. Lively, Matthew J. Realff, Eric VogelMetal-organic frameworks (MOFs) with open metal sites (OMS) are known tohave selectivity in olefin/paraffin separations because of p-p interactions between olefindouble bonds and OMS. This dissertation utilized...

  3. The Role of Interfaces and Defects on the Thermal Transport in Nano-Electronic Semiconducting Materials

    14 Jan 2020 | Contributor(s):: Yan, Zhequan

    Advisors: Satish Kumar, Zhuomin Zhang, Eric Vogel, Seung Soon Jang, Matthew McDowellAs the device dimension scales down and power dissipation increases in the electronic devices, the inefficient thermal management becomes challenging for the performance and reliability. Phonons are expected to be...

  4. Computational Study of Point Defects in Metal-Organic Frameworks

    16 Jan 2019 | Contributor(s):: Han, Chu

    Advisors: David S. Sholl, Angus P. Wilkinson, Thomas M. Orlando, Meilin Liu, David SherrillMetal-Organic Frameworks (MOFs) are a class of porous materials composed of metal clusters connecting by organic ligands and forming in one-, two-, or three- dimensional structures. The tunable pore sizes,...

  5. Towards Electronic Structure Calculations at the Exascale

    22 Aug 2016 | Contributor(s):: Pratapa, Phanisri Pradeep

    Advisors: Phanish Suryanarayana, Edmond Chow, John E. Pask, Glaucio H. Paulino, Arash YavariDevelopment of new materials needs better understanding of the behavior of materials at nanoscale which involves accurate simulation of atomic and electronic interactions. Electronic structure is...

  6. Materials and Methods for Atomistic Characterization of Emergent Nanoporous Adsorbents

    22 Aug 2016 | Contributor(s):: Camp, Jeffrey S.

    Advisors: David S. Sholl, Krista S. Walton, Rigoberto Hernandez, Sankar Nair, Ryan P. LivelyMetal organic frameworks (MOFs) are an emerging class of nanoporous materials that have shown promise in applications including gas storage, separations, and catalysis. The complexity and diversity of MOF...

  7. Electronic, Thermoelectric and Vibrational Properties of Silicon Nanowires and Copper Chalcogenides

    27 May 2016 | Contributor(s):: Zhuo, Keenan

    Advisors: Mei-Yin Chou, Andrew Zangwill, Uzi Landman, Zhigang Jiang, Xiao-Qian WangSilicon nanowires (SiNWs) and the copper chalcogenides, namely copper sulfide (Cu2S) and selenide Cu2Se, have diverse applications in renewable energy technology. For example, SiNWs which have direct band gaps...

  8. Characterization of Nano-Phase Segregation in Multicompartment Micelle and Its Applications: Computational Approaches

    07 Jan 2016 | Contributor(s):: Chun, Byeongjae

    Advisors: Seung Soon Jang, David S. Sholl, Sven H. Behrens, James C. Meredith, Christopher W. JonesComputational methodologies were employed to study a supramolecular micellar structure and its application, nanoreactor. This task was done through rigorous scale-up procedure using both atomistic...

  9. The Role of Glyoxylic Acid in the Chemistry of the Origin of Life

    07 Jan 2016 | Contributor(s):: Butch, Christopher J.

    Advisors: Charles L. Liotta, Charles A. Eckert, Thomas Orlando, Ramanarayanan Krishnamurthy, David S. Sholl, Facundo M. FernandezI present detailed mechanistic analysis on the chemistry of glyoxylate as it pertains to forming biologically relevant molecules on the Hadean Earth. Chemistry covered...

  10. First Principles Approach to Understanding Stability and Phase Transitions of Metal A(II)B(IV)hexafluorides

    23 Nov 2015 | Contributor(s):: Pueschel, Charles A.

    Advisors: David S. Sholl, Angus P. Wilkinson, Martin MaldovanM.S.

  11. First Principles Calculations of Thermodynamics of High Temperature Metal Hydrides for NGNP Applications

    21 Sep 2015 | Contributor(s):: Nicholson, Kelly Marie

    Advisors: David S. Sholl, Carson Meredith, Mark Styczynski, Michael Filler, Mo LiIn addition to their potential use at low to moderate temperatures in mobile fuel cell technologies, metal hydrides may also find application as high temperature tritium getterers in the U.S. DOE Next Generation...

  12. Multiple Phase Transition Path and Saddle Point Search in Computer Aided Nano Design

    21 Sep 2015 | Contributor(s):: He, Lijuan

    Advisors: Yan Wang, Graeme Henkelman, Seung Soon Jang, Ting Zhu, David L. McDowellFunctional materials with controllable phase transitions have been widely used in devices for information storage (e.g. hard-disk, CD-ROM, memory) and energy storage (e.g. battery, shape memory alloy). One of the...

  13. Density Functional Theory Study of Alcohol Synthesis Reactions on Alkali-Promoted Mo2C Catalysts

    08 Jun 2015 | Contributor(s):: Li, Liwei

    Advisors: David S. Sholl, Jean-Luc Bredas, Carsten Sievers, Pradeep K. Agrawal, Christopher W. JonesAs an important chemical raw material, alcohols can be used as fuels, solvents and chemical feedstocks to produce a variety of downstream products. With limited fossil fuel resources, alcohol...

  14. Modeling of Complex Molecules Adsorbed on Copper Surfaces

    12 Jan 2015 | Contributor(s):: Wei, Daniel S.

    Advisors: David S. Sholl, Carsten Sievers, Thomas Orlando, Dennis W. Hess, Michael A. FillerThere has been growing demands towards the efficient production of enantiopure compounds through either asymmetric synthesis or separation from racemic mixtures. Recent studies have examined numerous...

  15. Multiscale Modeling of Nanoporous Materials for Adsorptive Separations

    12 Jan 2015 | Contributor(s):: Kulkarni, Ambarish R.

    Advisors: David S. Sholl, Christopher W. Jones, Yoshiaki Kawajiri, Srinivas Garimella, Krista S. WaltonThe detrimental effects of rising CO2 levels on the global climate have made carbon abatement technologies one of the most widely researched areas of recent times. In this thesis, we first...

  16. Electronic Structure and Interlayer Coupling in Twisted Multilayer Graphene

    22 May 2014 | Contributor(s):: Xian, Lede

    Advisors: Mei-Yin Chou, Andrew Zangwill, Edward H. Conrad, Phillip N. First, Angelo BongiornoIt has been shown recently that high-quality epitaxial graphene (EPG) can be grown on the SiC substrate that exhibits interesting physical properties and has great advantages for varies device...