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Journal of Computational Chemistry
Zhou, Xiaowang Z. ; Ward, Donald K. ; Foster, Michael E.
Carbon is the most widely studied material today because it exhibits special properties not seen in any other materials when in nano dimensions such as nanotube and graphene. Reduction of material defects created during synthesis has become critical to realize the full potential of carbon structures. Molecular dynamics (MD) simulations, in principle, allow defect formation mechanisms to be studied with high fidelity, and can, therefore, help guide experiments for defect reduction. Such MD simulations must satisfy a set of stringent requirements. First, they must employ an interatomic potential formalism that is transferable to a variety of carbon structures. Second, the potential needs to be appropriately parameterized to capture the property trends of important carbon structures, in particular, diamond, graphite, graphene, and nanotubes. Most importantly, the potential must predict the crystalline growth of the correct phases during direct MD simulations of synthesis to achieve a predictive simulation of defect formation. Because an unlimited number of structures not included in the potential parameterization are encountered, the literature carbon potentials are often not sufficient for growth simulations. We have developed an analytical bond order potential for carbon, and have made it available through the public MD simulation package LAMMPS. We demonstrate that our potential reasonably captures the property trends of important carbon phases. Stringent MD simulations convincingly show that our potential accounts not only for the crystalline growth of graphene, graphite, and carbon nanotubes but also for the transformation of graphite to diamond at high pressure. © 2015 Wiley Periodicals, Inc.
Zhou, Xiaowang Z. ; Zimmerman, Jonathan A. ; Ward, Donald K. ; Van Swol, Frank ; Martin, James E. ; Cruz-Campa, Jose L.; Zubia, David
Journal of Chemical Physics
Jones, Reese E. ; Ward, Donald K. ; Templeton, Jeremy A.
We present a Green-Kubo method to spatially resolve transport coefficients in compositionally heterogeneous mixtures. We develop the underlying theory based on well-known results from mixture theory, Irving-Kirkwood field estimation, and linear response theory. Then, using standard molecular dynamics techniques, we apply the methodology to representative systems. With a homogeneous salt water system, where the expectation of the distribution of conductivity is clear, we demonstrate the sensitivities of the method to system size, and other physical and algorithmic parameters. Then we present a simple model of an electrochemical double layer where we explore the resolution limit of the method. In this system, we observe significant anisotropy in the wall-normal vs. transverse ionic conductances, as well as near wall effects. Finally, we discuss extensions and applications to more realistic systems such as batteries where detailed understanding of the transport properties in the vicinity of the electrodes is of technological importance.
Physical Review B
Zhou, Xiaowang Z. ; Ward, Donald K. ; Zimmerman, Jonathan A. ; Cruz-Campa, Jose L. ; Martin, James E. ; Van Swol, Frank ; Zubia, David
Ward, Donald K. ; Jones, Reese E. ; Templeton, Jeremy A. ; Reyes, Karla R. ; Kane, M.C.
Jones, Reese E. ; Templeton, Jeremy A. ; Reyes, Karla R. ; Erickson, Kristopher J. ; Ward, Donald K.
Ward, Donald K. ; Doty, Fred P. ; Zimmerman, Jonathan A.
Foster, Michael E. ; Ward, Donald K. ; Zimmerman, Jonathan A.
McCarty, Kevin F. ; Ward, Donald K. ; Foster, Michael E. ; Schultz, Peter A.
Ward, Donald K. ; Doty, Fred P. ; Zimmerman, Jonathan A.
Ward, Donald K. ; Jones, Reese E. ; Templeton, Jeremy A. ; Lee, Jonathan L. ; Kane, M.C.
Ward, Donald K. ; Cruz-Campa, Jose L. ; Nielson, Gregory N.
Physical Review B
Martin, James E. ; Van Swol, Frank ; Ward, Donald K. ; Cruz-Campa, Jose L.
Kolasinski, Robert K. ; Whaley, Josh A. ; Ward, Donald K. ; Karnesky, Richard A. ; San Marchi, Christopher W.
Wong, Bryan M. ; Ward, Donald K.
Ward, Donald K. ; Doty, Fred P. ; Wong, Bryan M. ; Zimmerman, Jonathan A.
Ward, Donald K.
Ward, Donald K. ; Wong, Bryan M. ; Doty, Fred P. ; Zimmerman, Jonathan A. ; Cruz-Campa, Jose L. ; Nielson, Gregory N.
Cruz-Campa, Jose L. ; Spoerke, Erik D. ; Chan, Calvin C.K. ; Lu, Ping L. ; Rye, Michael J. ; Pimentel, Alejandro A. ; Salazar, Maria T. ; Michael, Joseph R. ; Nielson, Gregory N. ; Zhou, Xiaowang Z. ; Ward, Donald K. ; Sanchez, Carlos A. ; Aguirre, Brandon A.
Ward, Donald K.
Cruz-Campa, Jose L. ; Nielson, Gregory N. ; Zhou, Xiaowang Z. ; Ward, Donald K. ; Sanchez, Carlos A. ; Aguirre, Brandon A. ; Lu, Ping L. ; Rye, Michael J. ; Spoerke, Erik D. ; Chan, Calvin C.
Lee, Jonathan L. ; Jones, Reese E. ; Kung, Andy K. ; Salloum, Maher S. ; Templeton, Jeremy A. ; Ward, Donald K. ; Wong, Bryan M.
Cruz-Campa, Jose L. ; Nielson, Gregory N. ; Ward, Donald K. ; Wong, Bryan M. ; Doty, Fred P. ; Chavez, Jose J. ; Aguirre, Brandon A.
Cruz-Campa, Jose L. ; Nielson, Gregory N. ; Prieto, Heber P. ; Zhou, Xiaowang Z. ; Ward, Donald K. ; Sanchez, Carlos A. ; Aguirre, Brandon A. ; Lu, Ping L. ; Rye, Michael J. ; Spoerke, Erik D. ; Chan, Calvin C.
Doty, Fred P. ; Zhou, Xiaowang Z. ; Wong, Bryan M. ; Zimmerman, Jonathan A. ; Ward, Donald K. ; Li, Qiming L.
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