O
Othonas A. Moultos
Researcher at Delft University of Technology
Publications - 83
Citations - 1961
Othonas A. Moultos is an academic researcher from Delft University of Technology. The author has contributed to research in topics: Chemistry & Monte Carlo method. The author has an hindex of 22, co-authored 65 publications receiving 1124 citations. Previous affiliations of Othonas A. Moultos include Texas A&M University at Qatar & Texas A&M University.
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Journal ArticleDOI
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies
Ioannis N. Tsimpanogiannis,Othonas A. Moultos,Luís F.M. Franco,Marcelle B.M. Spera,Máté Erdős,Ioannis G. Economou +5 more
TL;DR: A detailed overview of classical molecular simulation studies examining the self-diffusion coefficient of water can be found in this article, where the authors present an overview of the most relevant works.
Journal ArticleDOI
Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics
Seyed Hossein Jamali,Ludger Wolff,Tim M. Becker,André Bardow,Thijs J. H. Vlugt,Othonas A. Moultos +5 more
TL;DR: The results show that considering these finite-size effects of Maxwell–Stefan diffusion coefficients is crucial and that the suggested correction allows for reliable computations.
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System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers.
Othonas A. Moultos,Yong Zhang,Ioannis N. Tsimpanogiannis,Ioannis G. Economou,Edward J. Maginn +4 more
TL;DR: Finite size corrections to computed self-diffusivities must be used in order to obtain accurate results, with the smallest systems examined giving for some cases aSelf-diffusion coefficient approximately 15% lower than the infinite system-size extrapolated value.
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Atomistic Molecular Dynamics Simulations of CO2 Diffusivity in H2O for a Wide Range of Temperatures and Pressures
Othonas A. Moultos,Ioannis N. Tsimpanogiannis,Athanassios Z. Panagiotopoulos,Ioannis G. Economou +3 more
TL;DR: The pressure dependence of the diffusion coefficient of CO2 in H2O at constant temperature is shown to be negligible at temperatures lower than 473.15 K, in good agreement with experiments.
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Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far
TL;DR: The number of molecules used in a typical molecular dynamics (MD) simulations is orders of magnitude lower than in the thermodynamic limit as discussed by the authors, and it is therefore essential to correct diffusivities comput...