\textit{Ab Initio} Molecular Metadynamics Study of the Base-Catalyzed Hydrolysis of N-Methylacetamide

POSTER

Abstract

We apply the first principles metadynamics simulation technique implemented in the Car-Parrinello molecular dynamics package to study the base-catalyzed hydrolysis of N-methylacetamide in aqueous solution. Our calculations are carried out in the framework of density functional theory combined with the hybrid BLYP exchange-correlation functional The free energy surfaces and hydrolysis reaction pathways for N-methylacetamide are examined in the presence of a hydroxide ion, and 4, 16, 32, and 64 water molecules. We find that at least 32 water molecules must be explicitly included in metadynamics simulations to accurately describe the mechanism of the hydrolysis reaction of N-Methylacetamide Our theoretical estimate for the dissociation energy of N-Methylacetamide is in good agreement with the results of previous experimental and theoretical studies.

Authors

  • Andrew Polemi

    Utah State University, Brigham Young University, University of Pennsylvania, Lawrence Livermore National Laboratory, Los Alamos National Laboratory, High Altitude Observatory, University of Colorado at Boulder, Massachutes Institute of Technology, Utah Valley University, University of New Hampshire, Applied Physics Laboratory, Johns Hopkins University, University of Montana, Southwest Research Institute, University of Southern California, Lockheed Martin Advanced Technology Center, University of Chicago, Massachusetts Institute of Technology, SciPrint.org, Centre National de la Recherche Scientifique, Colorado State University, V. Alecsandri College, Bacau, Romania, Colorado School of Mines, National Renewable Energy Laboratory, Utah State University, Department of Physics, Brigham Young University, Provo, Huntsman Cancer Institute, Brigham Young University - Idaho, University of Arizona, Florida State University, Weber State University, Brigham Young University - Provo, New Mexico State University, Colorado State University, Fort Collins, CO 80523

  • Andrew Polemi

    Utah State University, Brigham Young University, University of Pennsylvania, Lawrence Livermore National Laboratory, Los Alamos National Laboratory, High Altitude Observatory, University of Colorado at Boulder, Massachutes Institute of Technology, Utah Valley University, University of New Hampshire, Applied Physics Laboratory, Johns Hopkins University, University of Montana, Southwest Research Institute, University of Southern California, Lockheed Martin Advanced Technology Center, University of Chicago, Massachusetts Institute of Technology, SciPrint.org, Centre National de la Recherche Scientifique, Colorado State University, V. Alecsandri College, Bacau, Romania, Colorado School of Mines, National Renewable Energy Laboratory, Utah State University, Department of Physics, Brigham Young University, Provo, Huntsman Cancer Institute, Brigham Young University - Idaho, University of Arizona, Florida State University, Weber State University, Brigham Young University - Provo, New Mexico State University, Colorado State University, Fort Collins, CO 80523

  • Andrew Polemi

    Utah State University, Brigham Young University, University of Pennsylvania, Lawrence Livermore National Laboratory, Los Alamos National Laboratory, High Altitude Observatory, University of Colorado at Boulder, Massachutes Institute of Technology, Utah Valley University, University of New Hampshire, Applied Physics Laboratory, Johns Hopkins University, University of Montana, Southwest Research Institute, University of Southern California, Lockheed Martin Advanced Technology Center, University of Chicago, Massachusetts Institute of Technology, SciPrint.org, Centre National de la Recherche Scientifique, Colorado State University, V. Alecsandri College, Bacau, Romania, Colorado School of Mines, National Renewable Energy Laboratory, Utah State University, Department of Physics, Brigham Young University, Provo, Huntsman Cancer Institute, Brigham Young University - Idaho, University of Arizona, Florida State University, Weber State University, Brigham Young University - Provo, New Mexico State University, Colorado State University, Fort Collins, CO 80523