Theoretical/Computational Tools for Energy-Relevant Catalysis

Personnel

Project Leader(s):
James Evans, Mark Gordon

Principal Investigators:
James Evans, Mark Gordon

Overview

This project will develop new strategies for and integrated combinations of electronic structure analysis and statistical mechanical, coarse-grained, and multi-scale modeling approaches to treat energy-relevant heterogeneous catalytic systems. Currently, there is a lack of effective molecular-level modeling for overall catalytic reaction processes and a critical need to incorporate high-level energetics for predictivity. Essential to these efforts will be the development of novel new approaches in not only theoretical chemistry and materials science (BES), but also computational science and applied mathematics (ASCR).  Applications motivating the work include analysis of catalysis in mesoporous oxides and catalysis on metal surfaces and supported metal nanoclusters.

 

This research is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences and by the U.S. Department of Energy, Office of Advanced Scientific Computing Research through the Ames Laboratory.   The Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358.

Publications

2013
Liu D J; Evans J W . 2013. Realistic multisite lattice-gas modeling and KMC simulation of catalytic surface reactions: Kinetics and multiscale spatial behavior for CO-oxidation on metal (100) surfaces. Progress in Surface Science. 88:393-521. abstract
Export: Tagged BibTex

2012
Gordon M S; Fedorov D G; Pruitt S R; Slipchenko L V . 2012. Fragmentation Methods: A Route to Accurate Calculations on Large Systems. Chemical Reviews. 112:632-672. abstract
Export: Tagged BibTex

Fletcher G D; Fedorov D G; Pruitt S R; Windus T L; Gordon M S . 2012. Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method. Journal of Chemical Theory and Computation. 8:75-79. abstract
Export: Tagged BibTex

2011
Wang C J; Guo X F; Liu D J; Evans J W . 2011. Schloegl's Second Model for Autocatalysis on a Cubic Lattice: Mean-Field-Type Discrete Reaction-Diffusion Equation Analysis. Journal of Statistical Physics. 144:1308-1328. abstract
Export: Tagged BibTex

Nedd S; Kobayashi T; Tsai C H; Slowing I I; Pruski M; Gordon M S . 2011. Using a Reactive Force Field To Correlate Mobilities Obtained from Solid-State (13)C NMR on Mesoporous Silica Nanoparticle Systems. Journal of Physical Chemistry C. 115:16333-16339. abstract
Export: Tagged BibTex

Liu D J; Wang J; Ackerman D M; Slowing I I; Pruski M; Chen H T; Lin V S Y; Evans J W . 2011. Interplay between Anomalous Transport and Catalytic Reaction Kinetics in Single-File Nanoporous Systems. ACS Catalysis. 1:751-763. abstract
Export: Tagged BibTex

DeFusco A; Ivanic J; Schmidt M W; Gordon M S . 2011. Solvent-Induced Shifts in Electronic Spectra of Uracil. Journal of Physical Chemistry A. 115:4574-4582. abstract
Export: Tagged BibTex

Sundriyal V; Sosonkina M; Fang Liu; Schmidt M W . 2011. Dynamic Frequency Scaling and Energy Saving in Quantum Chemistry Applications. 25th IEEE International Symposium on Parallel and Distributed Processing, IPDPS 2011. :837-845. abstract
Export: Tagged BibTex

Nagata T; Brorsen K; Fedorov D G; Kitaura K; Gordon M S . 2011. Fully analytic energy gradient in the fragment molecular orbital method. Journal of Chemical Physics. 134:124115 . abstract
Export: Tagged BibTex

Ackerman D M; Wang J; Wendel J H; Liu D J; Pruski M; Evans J W . 2011. Catalytic conversion reactions mediated by single-file diffusion in linear nanopores: Hydrodynamic versus stochastic behavior. Journal of Chemical Physics. 134:114107. abstract
Export: Tagged BibTex