Predicting Rare Event Kinetics in Complex Systems with Theory, Simulations and Machine Learning III

Presentations

• Marshaling the Resources of First Principles Theory and High Performance Computing to Predict the Chemistry of Combustion

  Invited

  March 18, 2021, 11:30 AM – March 18, 2021, 12:06 PM

  Presenters

  • Stephen Klippenstein

    • Chemical Sciences and Engineering Division, Argonne National Laboratory

  Authors

  • Stephen Klippenstein

    • Chemical Sciences and Engineering Division, Argonne National Laboratory

  • Sarah N Elliott

    • Chemical Sciences and Engineering Division, Argonne National Laboratory

  • Andreas V Copan

    • Natural Sciences Department, Emmanuel College

  • Daniel R Moberg

    • Argonne National Laboratory
    • Chemical Sciences and Engineering Division, Argonne National Laboratory

  • Clayton R Mulvihill

    • Chemical Sciences and Engineering Division, Argonne National Laboratory

  • Luna Pratali Maffei

    • Department of Chemistry, Materials and Chemical Engineering “G. Natta”, Politecnico di Milano

  • Yuri Georgievskii

    • Chemical Sciences and Engineering Division, Argonne National Laboratory

  • Carlo Cavallotti

    • Department of Chemistry, Materials and Chemical Engineering “G. Natta”, Politecnico di Milano

  • Ahren Jasper

    • Argonne National Laboratory
    • Chemical Sciences and Engineering Division, Argonne National Laboratory

  • Kevin B Moore

    • Chemical Sciences and Engineering Division, Argonne National Laboratory

  View abstract →

• Auto-construction of complex reaction networks in heterogeneous catalysis

  ORAL

  March 18, 2021, 12:06 PM – March 18, 2021, 12:18 PM

  Presenters

  • Weiqi Wang

    • Fritz-Haber Institute

  Authors

  • Weiqi Wang

    • Fritz-Haber Institute

  • Xiangyue Liu

    • Fritz-Haber Institute

  • Jesús Pérez-Ríos

    • Molecular Physics, Fritz Haber Institute of the Max Planck Society
    • Fritz-Haber Institute
    • Molecular Physics, Fritz Haber Institute

  View abstract →

• An off-lattice kinetic Monte Carlo kernel guided by topological and geometrical analysis to bridge accurate ab-initio calculations and large scale simulations

  ORAL

  March 18, 2021, 12:18 PM – March 18, 2021, 12:30 PM

  Presenters

  • Miha Gunde

    • LAAS-CNRS, University of Toulouse, CNRS, France

  Authors

  • Miha Gunde

    • LAAS-CNRS, University of Toulouse, CNRS, France

  • Nicolas Salles

    • CNR-IOM/Democritos, Trieste, Italy

  • Nicolas Richard

    • CEA, DAM, DIF, Arpajon, France

  • Anne Hemeryck

    • LAAS-CNRS
    • LAAS-CNRS, University of Toulouse, CNRS, France

  • Layla Martin Samos

    • CNR-IOM/Democritos, Trieste, Italy

  View abstract →

• Kinetics of adamantane disassociation via reactive molecular simulations and infrequent metadynamics

  ORAL

  March 18, 2021, 12:30 PM – March 18, 2021, 12:42 PM

  Presenters

  • Omar Valsson

    • Max Planck Institute for Polymer Research

  Authors

  • Nehzat Safaei

    • Max Planck Institute for Polymer Research

  • Omar Valsson

    • Max Planck Institute for Polymer Research

  View abstract →

• Stochastic A Priori Dynamics for Complex Reactive Chemical Environments

  ORAL

  March 18, 2021, 12:42 PM – March 18, 2021, 12:54 PM

  Presenters

  • Daniel R Moberg

    • Argonne National Laboratory
    • Chemical Sciences and Engineering Division, Argonne National Laboratory

  Authors

  • Daniel R Moberg

    • Argonne National Laboratory
    • Chemical Sciences and Engineering Division, Argonne National Laboratory

  • Christopher Knight

    • Argonne National Laboratory

  • Ahren Jasper

    • Argonne National Laboratory
    • Chemical Sciences and Engineering Division, Argonne National Laboratory

  View abstract →

• Exploration of complex reaction systems with the Chemical Trajectory analYzer (CTY) and CVHD acceleration

  ORAL

  March 18, 2021, 12:54 PM – March 18, 2021, 1:06 PM

  Presenters

  • Wassja Kopp

    • Chair of Technical Thermodynamics, RWTH Aachen University

  Authors

  • Can Huang

    • Chair of Technical Thermodynamics, RWTH Aachen University

  • Yuqing Zhao

    • Chair of Technical Thermodynamics, RWTH Aachen University

  • Peiyang Yu

    • Chair of Technical Thermodynamics, RWTH Aachen University

  • Nils Baur

    • Chair of Technical Thermodynamics, RWTH Aachen University

  • Wassja Kopp

    • Chair of Technical Thermodynamics, RWTH Aachen University

  • Kai Leonhard

    • Chair of Technical Thermodynamics, RWTH Aachen University

  View abstract →

• Kinetic Simulations Of Charge Injection Kinetics From Ultrafast Experiments To Steady State Conditions

  ORAL

  March 18, 2021, 1:06 PM – March 18, 2021, 1:18 PM

  Presenters

  • Thomas Cheshire

    • Lawrence Berkeley National Laboratory

  Authors

  • Thomas Cheshire

    • Lawrence Berkeley National Laboratory

  • Jeb Boodry

    • Department of Chemical and Biochemical Engineering, University of California, Berkeley

  • M. Kyle Brennaman

    • Department of Chemistry, University of North Carolina Chapel Hill

  • Paul Giokas

    • Coherent Inc.

  • David Zigler

    • Chemistry & Biochemistry Department, California Polytechnic State University

  • Andrew Moran

    • Department of Chemistry, University of North Carolina Chapel Hill

  • John Papanikolas

    • Department of Chemistry, University of North Carolina Chapel Hill

  • Gerald Meyer

    • Department of Chemistry, University of North Carolina Chapel Hill

  • Thomas Meyer

    • Department of Chemistry, University of North Carolina Chapel Hill

  • Frances Houle

    • Lawrence Berkeley National Laboratory

  View abstract →