Simulation Methods and Codes
Below are simulation methods and codes developed by the Strachan Group. Each section links to key publications describing the methodology. Simulation tools are also available on nanoHUB ↗.
FunUQ – Functional Uncertainty Quantification
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Reeve, S. T., & Strachan, A. (2017). Error correction in multi-fidelity molecular dynamics simulations
using functional uncertainty quantification. Journal of Computational Physics, 334, 207–220.
View article ↗ -
Reeve, S. T., & Strachan, A. (2019). Functional uncertainty quantification for isobaric molecular dynamics
simulations and defect formation energies. Modelling and Simulation in Materials Science and Engineering,
27(4), 044002.
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EChemDID – Electrochemical Dynamics with Implicit Degrees of Freedom
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Onofrio, N., & Strachan, A. (2015). Voltage equilibration for reactive atomistic simulations of
electrochemical processes. The Journal of Chemical Physics, 143(5), 054109.
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Onofrio, N., Guzman, D., & Strachan, A. (2016). Atomistic simulations of electrochemical metallization
cells: mechanisms of ultra-fast resistance switching in nanoscale devices. Nanoscale, 8(29), 14037–14047.
View article ↗
ChemDID – Chemical Dynamics with Implicit Degrees of Freedom
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Antillon, E., & Strachan, A. (2015). Mesoscale simulations of shockwave energy dissipation via chemical
reactions. The Journal of Chemical Physics, 142(8), 084108.
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Antillon, E., Banlusan, K., & Strachan, A. (2014). Coarse grain model for coupled thermo-mechano-chemical
processes and its application to pressure-induced endothermic chemical reactions.
Modelling and Simulation in Materials Science and Engineering, 22(2), 025027.
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