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- W3042507077 endingPage "113811" @default.
- W3042507077 startingPage "113811" @default.
- W3042507077 abstract "Phase separation in supercritical fluids has considerable influence on their equations of state. The ternary mixtures (H2O, N2 and CO2) of detonation products are studied under various extreme conditions using molecular dynamics (MD) simulations with the reactive force fields (ReaxFF). N2 separation from the mixtures is noted in most systems, especially for those with high density and/or under low temperature. While van der Waals repulsion becomes significant for dense systems, strong electrostatic attraction between H2O and CO2 tends to stabilize the systems, making N2 separate from the mixtures. The simulated pressures reach overall agreements with predictions from experiment-based Becker-Kistiakowsky-Wilson equation. Our simulations reveal the origin of phase separation in the H2O–N2–CO2 mixtures, and verify that MD/ReaxFF simulations produce reliable results for the systems under supercritical conditions." @default.
- W3042507077 created "2020-07-23" @default.
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- W3042507077 date "2020-10-01" @default.
- W3042507077 modified "2023-09-24" @default.
- W3042507077 title "Phase separation in the supercritical mixtures of N2, H2O and CO2 through a molecular dynamics study" @default.
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- W3042507077 doi "https://doi.org/10.1016/j.molliq.2020.113811" @default.
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