*Click the title of the file to download.
Overview of multiscale analysis in the Vlachos group
D. G. Vlachos, Multiscale Modeling for Emergent Behavior, Complexity, and Combinatorial Explosion, Perspective: AIChE 2011 R. H. Wilhelm Award in Chemical Reaction Engineering, AIChE J. 58(5), 1314-1325 (2012).
Reaction rate calculation and unit conversion
A pdf summary of our methodology calculating reaction rates as well as converting units in our reaction engineering research.
Multiscale sensitivity analysis MATLAB code, Example file 1 2 3
MATLAB scripts for simulating a model chemical reaction system with two time scales. Sensitivity analysis is built into the algorithm. Files are separated into 4 portions. Extract the MSA code at a desired path, and extract example files in example_data folder in the desired path.
A. Hashemi, M. Nunez, P. Plechac, and D. G. Vlachos, Stochastic Averaging and Sensitivity Analysis for Two Scale Reaction Networks, Journal of Chemical Physics 144, 074104 (2016).
FORTRAN files for likelihood ration sensitivity analysis in Zacros
Fortran files which introduce parametric sensitivity analysis capabilities into the Zacros kinetic Monte Carlo code available at http://www.e-lucid.com/i/software/Zacros.html.
M. Nunez, and D. G. Vlachos, Steady State Likelihood Ratio Sensitivity Analysis for Stiff Kinetic Monte Carlo Simulations, Journal of Chemical Physics 142(4), 7 (2015).
Group additivity for furanic compounds on Pd(111)
Download the R.I.N.G and Matlab codes for fast estimation of therochemical properties of furanic compounds on Pd(111) using group additivity. Instruction included as a pdf file.
V. Vorotnikov, S. Wang and D. G. Vlachos, Group Additivity for Estimating Thermochemical Properties of Furanic Compounds on Pd(111), Ind. Eng. Chem. Res. 53(30), 11929-11938 (2014)
MATLAB codes for reduced rate expressions of ethane hydrogenolysis and ethylene hydrogenation
M. Salciccioli, Y. Chen and D. G. Vlachos, Microkinetic modeling and reduced rate expressions of ethylene hydrogenation and ethane hydrogenolysis on platinum Ind. Eng. Chem. Res. 50, 28–40 (2011).
Graph Theoretical KMC Code
Download the Fortran code and the files of a test run.
M. Stamatakis and D. G. Vlachos, A Graph-Theoretical Kinetic Monte Carlo Framework for on-Lattice Chemical Kinetics, Journal of Chemical Physics 134(No. 214115), 1-13 (2011).
Microkinetic model for methane activation to syngas on Rh (PFR with detailed surface kinetics)
Download the software information and related files.
M. Maestri, D. G. Vlachos, A. Beretta, G. Groppi and E. Tronconi, Steam and dry reforming of methane on Rh: Microkinetic analysis and hierarchy of kinetic models, Journal of Catalysis 259, 211–222 (2008).
Stochastic Simulation Code
Download the windows executable codes for the binomial and Poisson τ-leap for a well-mixed system, and MATLAB codes that generates necessary inputs for the executable software.
Chatterjee, D. G. Vlachos and M. A. Katsoulakis, Binomial distribution based t-leap accelerated stochastic simulation, Journal of Chemical Physics 122, 0241121-0241126 (2005).
Supplemental files for our microkinetic model of ethylene glycol steam reforming
A zipped folder with the files is available for download.
M. A. Christiansen and D. G. Vlachos, Microkinetic modeling of Pt-catalyzed ethylene glycol steam reforming, App. Cat. A: General 431–432, 18–24 (2012).