Tags: molecular dynamics

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  1. Bridging the Gap Between Quantum Mechanics and Experiments With Atomistic Materials Simulations Using Machine Learning

    15 Sep 2021 | Contributor(s):: Chapman, James Eric

    Advisors: Rampi Ramprasad, Andrew Medford, Chaitanya Deo, Seung Soon Jang, Le SongAs the exploration of materials trends further towards the atomic scale, understanding the dynamic processes that occur at such domains becomes increasingly important. These processes include the nucleation of...

  2. Computational Analysis of the Structure and Noncovalent Interactions of Nucleic Acids and Their Analogs

    10 Jun 2021 | Contributor(s):: Alenaizan, Asim

    Advisors: Charles D Sherrill, Nicholas V Hud, Thomas M Orlando, Jesse G McDaniel, James C GumbartIn recent years, no event has been more consequential than the emergence of the Covid-19 pandemic. Covid-19 has disrupted the globe at an unprecedented scale and has caused profound changes to our...

  3. Hydrogen Effects on Dislocation Structures and Interactions

    11 Jan 2021 | Contributor(s):: Costello, Luke L.

    Advisors: David L McDowell, Ting Zhu, Richard W Neu, Remi Dingreville, Gustavo CastelluccioHydrogen embrittlement (HE) is a complex process, in which the interactions of H atoms, vacancies, and dislocations lead to a macroscopic loss of ductility. Although this phenomenon is commonly observed,...

  4. Computational Modeling of Adsorption of Complex Molecules in Metal-Organic Frameworks

    11 Jan 2021 | Contributor(s):: Agrawal, Mayank

    Advisors: David Sholl, Sankar Nair, Krista Walton, Martin Maldovan, Seung Soon JangMetal-organic frameworks (MOFs) are nanoporous materials that have organic parts connected to metal nodes constructing a crystalline structures. MOFs are intrinsically flexible in nature, however, general practices...

  5. Multiscale Modeling of Multicompartment Micelles: Influence of Triblock and Tetrablock Polymer Architecture on Morphological Variation

    20 May 2020 | Contributor(s):: Callaway, Connor Patrick

    Advisors: Seung Soon Jang, Zhiqun Lin, Paul S Russo, Donggang Yao, Christopher W JonesMulticompartment micelles offer great potential for catalytic science, owing to their ability to sequester immobilized catalytic species into distinct chambers within the micelle. In multi-step reaction...

  6. Structure-Property Relationships From Molecular Simulation of Polymeric Matrix Composites

    21 Aug 2019 | Contributor(s):: Lohse, Alexander Mark

    Advisors: Karl Jacob, Edmond Chow, Surya Kalidindi, Jerry Qi, Donggang YaoThe use of composite materials has risen significantly over the past several decades as many industries begin to take advantage of the high specific strength, specific modulus, and tailorable mechanical properties that...

  7. 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,...

  8. Data-Driven PSP Linkages for Atomistic Datasets

    20 Aug 2018 | Contributor(s):: Gomberg, Joshua A.

    Advisors: Surya R. Kalidindi, David L. McDowell, Mo Li, Benjamin Haaland, Hamid GarmestaniFor a variety of materials, atomic-scale modeling techniques are commonly employed as a means of investigating fundamental properties, including both structural and chemical responses. While force-field...

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  10. Directed Self Assembly of Block Copolymers

    17 Aug 2017 | Contributor(s):: Nation, Benjamin

    Advisors: Clifford L. Henderson, Peter J. Ludovice, Carson Meredith, David Bucknall, Andrew J. MedfordBlock copolymer (BCP) directed self-assembly (DSA) is currently being explored as a potential method for producing smaller features in the integrated circuit fabrication industry. However, many...

  11. Modal Decomposition of Thermal Conductance

    07 Jun 2017 | Contributor(s):: Gordiz, Kiarash

    Advisors: Asegun Henry, Kurt Wiesenfeld, Samuel Graham, Shannon Yee, Martin MaldovanReliably and quantitatively calculating the conductance of phonons across an interface between two materials has been one of the major unresolved questions in thermal transport physics for the last century....

  12. Multiscale Modeling and Uncertainty Analysis of Mechanical Behavior of Nanostructural Metals

    07 Jun 2017 | Contributor(s):: Zeng, Zhi

    Advisors: Ting Zhu, David McDowell, Chaitanya Deo, Christopher Saldana, Hamid GarmestaniMetals with heterogeneous nanostructures hold great promise for achieving a synergy of ultra-high strength and ductility, thus overcoming the conventional strength-ductility tradeoff in nanostructured...

  13. Harnessing atomistic simulations to predict the rate at which dislocations overcome obstacles

    25 Mar 2017 | Contributor(s):: Apaar Shanker

    Paper by S. Saroukhani [http://dx.doi.org/10.1016/j.jmps.2016.02.016 Journal of the Mechanics and Physics of Solids 90 (2016) 203–214]Predicting the rate at which dislocations overcome obstacles is key to understanding themicroscopic features that govern the plastic flow of modern alloys....

  14. Materials Informatics for Simulated Atomic Data Sets

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  15. Computational Study of Polymer Membranes for Proton and Anion Exchange Membranes Fuel Cells

    11 Jan 2017 | Contributor(s):: Abu-Hakmeh, Khaldoon E.

    Advisors: Seung Soon Jang, Thomas Fuller, William Koros, Paul Kohl, Peter LudovicePolymer electrolyte membranes with novel molecular architectures were simulated to study their structure-property relationships. Two types of polymer electrolyte membranes were considered: proton and anion exchange...

  16. Introduction

    This project will focus on establishing “process-structure” linkages between density functional theory (DFT) based geometry optimizations and molecular dynamics (MD) simulations of water molecules...


  17. 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...

  18. Dependence of Mechanical Properties of Partially Oriented Polymeric Systems on Chemical Structure and Molecular Architecture

    22 Aug 2016 | Contributor(s):: Dong, Xin

    Advisors: Karl I. Jacob, David L. McDowell, Anselm C. Griffin, Donggang Yao, Arun GokhalePartially oriented polymeric structures such as semi-crystalline polymers and liquid crystalline polymers/elastomer cover a wide range of synthetic and natural polymeric materials. Owing to the significant...

  19. Atomistic Study of the Structure, Thermodynamics, and Morphological Evolution of Uranium-Zirconium Alloys

    22 Aug 2016 | Contributor(s):: Moore, Alexander P.

    Advisors: Chaitanya S Deo, Weston M Stacey, David L McDowell, Yan Wang, Hamid GarmestaniAn atomistic study of U-Zr alloys was conducted, a promising nuclear reactor metallic fuel. A semi-empirical modified embedded atom method (MEAM) potential was developed for application to the high temperature...

  20. Thermal Transport at Carbon Nanotube and Graphene Interfaces Using Atomistic Models

    27 May 2016 | Contributor(s):: Chen, Liang

    Advisors: Satish Kumar, Andrei Fedorov, Samuel Graham, Seung Soon Jang, Azad NaeemiPhonons are primary heat carriers in carbon nanotubes (CNTs) and graphene; a fundamental understanding of phonon transport in these nano-structures is required for the energy efficient design of their devices such...