Dynamics Simulations of Adsorption of Natural Gas Mixtures in Graphene Nanocells

POSTER

Abstract

adsorption of natural gas (NG) in graphene nanocells is of significant interest for its potential use for energy storage. In most studies NG is assumed to be comprised of pure methane, its main component. However, this neglects that 10-30 percent of NG is made-up of as ethane, propane or heavier gases which may preferentially adsorb eventually reducing the storage capacity. In this studies we seek to understand the adsorption of NG mixtures by performing Molecular Dynamics (MD) simulations. Whereas most adsorption simulations are done with the computationally more efficient Grand Canonical Monte Carlo (GCMC) methods, MD offers advantages for the study of larger molecules where internal configurations changes are important. In addition, MD permits studying time-dependent processes such as diffusion, which can help determine the reversibility of irreversibility of the adsorption of the heavier molecules [1].

Authors

  • Drew Lemke

    Unversity of Missouri, Physics Department

  • Matt Bowers

    University of Notre Dame, University of Bari, Gran Sasso Science Institute, JINA and UND, UTK, LLNL, OU, INFN, TAMU, Universidad Complutense, Madrid, Lawrence Livermore National Laboratory, Division of Nuclear Physics, National Centre for Nuclear Research, Warsaw, Notre Dame University, University of Michigan, Michigan State University, Univ of Notre Dame, Weizmann Institute, Univ of Birmingham, Univ of Michigan, Oak Ridge National Laboratory, Argonne National Laboratory, The Hebrew University Jerusalem, Indiana University Purdue University Fort Wayne, Professor, University of Notre Dame, Assistant Professor, University of Notre Dame, PhD student, Associate Professor, University of Notre Dame, University of Richmond, University of Surrey, University of Richmond, University of Oslo, University of Wisconsin-La Crosse, University of Notre Dame, Department of Civil Engineering, University of Notre Dame, Department of Applied Computational Mathematics and Statistics, IUPUI Department of Physics, Indianapolis, IN, Ohio Northern University, Northern Kentucky University, Physics Department, Unversity of Missouri, Physics Department, REU Summer Intern, Sichuan University, Purdue University, Princeton University, Monmouth College, ETH, Switzerland, EPFL, Switzerland, Institut Laue-Langevin, France, Kent State University, University of Tennessee, Indiana University South Bend, University Of Notre Dame

  • Matt Bowers

    University of Notre Dame, University of Bari, Gran Sasso Science Institute, JINA and UND, UTK, LLNL, OU, INFN, TAMU, Universidad Complutense, Madrid, Lawrence Livermore National Laboratory, Division of Nuclear Physics, National Centre for Nuclear Research, Warsaw, Notre Dame University, University of Michigan, Michigan State University, Univ of Notre Dame, Weizmann Institute, Univ of Birmingham, Univ of Michigan, Oak Ridge National Laboratory, Argonne National Laboratory, The Hebrew University Jerusalem, Indiana University Purdue University Fort Wayne, Professor, University of Notre Dame, Assistant Professor, University of Notre Dame, PhD student, Associate Professor, University of Notre Dame, University of Richmond, University of Surrey, University of Richmond, University of Oslo, University of Wisconsin-La Crosse, University of Notre Dame, Department of Civil Engineering, University of Notre Dame, Department of Applied Computational Mathematics and Statistics, IUPUI Department of Physics, Indianapolis, IN, Ohio Northern University, Northern Kentucky University, Physics Department, Unversity of Missouri, Physics Department, REU Summer Intern, Sichuan University, Purdue University, Princeton University, Monmouth College, ETH, Switzerland, EPFL, Switzerland, Institut Laue-Langevin, France, Kent State University, University of Tennessee, Indiana University South Bend, University Of Notre Dame

  • Carlos Wexler

    Unversity of Missouri, Physics Department