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pro vyhledávání: '"Shah, Tanooj"'
Autor:
Shah, Tanooj, Fazel, Kamron, Lian, Jie, Huang, Liping, Shi, Yunfeng, Sundararaman, Ravishankar
Precise prediction of phase diagrams in molecular dynamics (MD) simulations is challenging due to the simultaneous need for long time scales, large length scales and accurate interatomic potentials. We show that thermodynamic integration (TI) from lo
Externí odkaz:
http://arxiv.org/abs/2306.02406
Autor:
Fazel, Kamron, Karimitari, Nima, Shah, Tanooj, Sutton, Christopher, Sundararaman, Ravishankar
The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical and biological processes at such interfaces. Classical molecular dynamics simulations have b
Externí odkaz:
http://arxiv.org/abs/2306.00970
Akademický článek
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Autor:
Shah T; Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, USA., Fazel K; Department of Electrical, Computer and Systems Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, USA., Lian J; Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, USA., Huang L; Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, USA., Shi Y; Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, USA., Sundararaman R; Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, USA.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2023 Sep 28; Vol. 159 (12).
