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

2011
Nagata T; Fedorov D G; Sawada T; Kitaura K; Gordon M S . 2011. A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin. Journal of Chemical Physics. 134:034110. abstract
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Ackerman D M; Evans J W . 2011. Boundary Conditions for Burton-Cabrera-Frank Type Step-Flow Models: Coarse-Graining of Discrete 2d Deposition-Diffusion Equations. Multiscale Modeling & Simulation. 9:59-88. abstract
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2010
Arora P; Li W; Piecuch P; Evans J W; Albao M; Gordon M S . 2010. Diffusion of Atomic Oxygen on the Si(100) Surface. Journal of Physical Chemistry C. 114:12649-12658. abstract
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Asadchev A; Allada V; Felder J; Bode B M; Gordon M S; Windus T L . 2010. Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units. Journal of Chemical Theory and Computation. 6:696-704. abstract
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Liu D J; Chen H T; Lin V S Y; Evans J W . 2010. Polymer length distributions for catalytic polymerization within mesoporous materials: Non-Markovian behavior associated with partial extrusion. Journal of Chemical Physics. 132:154102. abstract
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Bytautas L; Matsunaga N; Ruedenberg K . 2010. Accurate ab initio potential energy curve of O-2. II. Core-valence correlations, relativistic contributions, and vibration-rotation spectrum. Journal of Chemical Physics. 132:074307. abstract
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Bytautas L; Ruedenberg K . 2010. Accurate ab initio potential energy curve of O-2. I. Nonrelativistic full configuration interaction valence correlation by the correlation energy extrapolation by intrinsic scaling method. Journal of Chemical Physics. 132:074109. abstract
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2009
Nagata T; Fedorov D G; Kitaura K; Gordon M S . 2009. A combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applications. Journal of Chemical Physics. 131:024101. abstract
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