Uncertainty Quantification in MD Simulations. Part I: Forward Propagation

@article{Rizzi2012UncertaintyQI,
  title={Uncertainty Quantification in MD Simulations. Part I: Forward Propagation},
  author={Francesco Rizzi and Habib N. Najm and Bert J. Debusschere and Khachik Sargsyan and Maher Salloum and Helgi Adalsteinsson and Omar M. Knio},
  journal={Multiscale Modeling & Simulation},
  year={2012},
  volume={10},
  pages={1428-1459}
}
This work focuses on quantifying the effect of intrinsic (thermal) noise and parametric uncertainty in molecular dynamics (MD) simulations. We consider isothermal, isobaric MD simulations of TIP4P (or four-site) water at ambient conditions, T = 298 K and P = 1 atm. Parametric uncertainty is assumed to originate from three force-field parameters that are parametrized in terms of standard uniform random variables. The thermal fluctuations inherent in MD simulations combine with parametric… CONTINUE READING

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References

Publications referenced by this paper.
Showing 1-10 of 51 references

Comparison of simple potential functions for simulating liquid water

  • W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, M. L. Klein
  • J. Chem. Phys., 79
  • 1983
Highly Influential
5 Excerpts

A continuum and molecular dynamics hybrid method for microand nanofluid flow

  • X. B. Nie, S. Y. Chen, E W.N., M. O. Robbins
  • J . Fluid Mech .
  • 2010

A review of the development of hybrid atomisticcontinuum methods for dense fluids

  • K. M. Mohamed, A. A. Mohamad
  • Microfluid. Nanofluid., 8
  • 2010
1 Excerpt

A stochastic projection method for fluid flow . II . Random process

  • O. P. Le Mâıtre, M. T. Reagan, H. N. Najm, R. G. Ghanem, O. M. Knio
  • J . Comput . Phys .
  • 2010

Spectral Methods for Uncertainty Quantification

  • O. P. Le Mâıtre, O. M. Knio
  • Springer, New York
  • 2010
3 Excerpts

Bayesian inference of spectral expansions for predictability assessment in stochastic reaction networks

  • K. Sargsyan, B. Debusschere, H. N. Najm, Y. Marzouk
  • J. Comput. Theor. Nanosci., 6
  • 2009
2 Excerpts

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