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- W2953149013 abstract "Two-phase simulations are commonly used to evaluate coexistence conditions, interfacial tensions, and other thermodynamic properties associated with first-order phase transitions. Calculation of these properties is often simplified when the interfaces between the two phases are flat or planar. Here, we derive a general thermodynamic criterion for selecting simulation cell dimensions to stabilize planar interfaces in phase-separated fluid-fluid systems with respect to homogeneous, single-phase states. The resulting expression is validated by analyzing the effects of simulation cell dimensions on the formation of planar liquid-vapor interfaces in the Lennard-Jones fluid and in the TIP4P/2005 model of water. We also perform large scale molecular dynamics simulations to study metastable liquid-liquid phase separation in the ST2 and TIP4P/2005 models of water under deeply supercooled conditions. Our simulations confirm the stability of a liquid-liquid interface in ST2, and they demonstrate that the corresponding interface for TIP4P/2005 can be stabilized by judiciously choosing the simulation cell aspect ratio in a manner consistent with the thermodynamic criterion. We posit that this sensitivity to the simulation cell aspect ratio may explain discrepancies between previous studies examining liquid-liquid separation in models of supercooled water." @default.
- W2953149013 created "2019-06-27" @default.
- W2953149013 creator A5053607565 @default.
- W2953149013 creator A5074060789 @default.
- W2953149013 creator A5087259787 @default.
- W2953149013 creator A5088416663 @default.
- W2953149013 date "2019-06-10" @default.
- W2953149013 modified "2023-10-13" @default.
- W2953149013 title "Thermodynamic analysis of the stability of planar interfaces between coexisting phases and its application to supercooled water" @default.
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- W2953149013 cites W1964852724 @default.
- W2953149013 cites W1973497554 @default.
- W2953149013 cites W1976499671 @default.
- W2953149013 cites W1978375794 @default.
- W2953149013 cites W1978791832 @default.
- W2953149013 cites W1982546638 @default.
- W2953149013 cites W1987614480 @default.
- W2953149013 cites W1991794210 @default.
- W2953149013 cites W1993299482 @default.
- W2953149013 cites W2000456051 @default.
- W2953149013 cites W2000505180 @default.
- W2953149013 cites W2001047437 @default.
- W2953149013 cites W2002916881 @default.
- W2953149013 cites W2004291098 @default.
- W2953149013 cites W2009113593 @default.
- W2953149013 cites W2010088099 @default.
- W2953149013 cites W2010763298 @default.
- W2953149013 cites W2017191859 @default.
- W2953149013 cites W2019465613 @default.
- W2953149013 cites W2024042259 @default.
- W2953149013 cites W2027595833 @default.
- W2953149013 cites W2030157147 @default.
- W2953149013 cites W2031357997 @default.
- W2953149013 cites W2031991283 @default.
- W2953149013 cites W2035687084 @default.
- W2953149013 cites W2038995122 @default.
- W2953149013 cites W2041638382 @default.
- W2953149013 cites W2049475242 @default.
- W2953149013 cites W2054778256 @default.
- W2953149013 cites W2056130723 @default.
- W2953149013 cites W2057089572 @default.
- W2953149013 cites W2057500869 @default.
- W2953149013 cites W2057918301 @default.
- W2953149013 cites W2058336998 @default.
- W2953149013 cites W2059473569 @default.
- W2953149013 cites W2062709217 @default.
- W2953149013 cites W2065259239 @default.
- W2953149013 cites W2067921384 @default.
- W2953149013 cites W2068844819 @default.
- W2953149013 cites W2086525603 @default.
- W2953149013 cites W2087147565 @default.
- W2953149013 cites W2087596773 @default.
- W2953149013 cites W2088898664 @default.
- W2953149013 cites W2092204065 @default.
- W2953149013 cites W2093535887 @default.
- W2953149013 cites W2098242689 @default.
- W2953149013 cites W2100248238 @default.
- W2953149013 cites W2103945336 @default.
- W2953149013 cites W2104248732 @default.
- W2953149013 cites W2105808663 @default.
- W2953149013 cites W2116179721 @default.
- W2953149013 cites W2139066576 @default.
- W2953149013 cites W2171268876 @default.
- W2953149013 cites W2291064234 @default.
- W2953149013 cites W2295294437 @default.
- W2953149013 cites W2327405787 @default.
- W2953149013 cites W2332432009 @default.
- W2953149013 cites W2462754557 @default.
- W2953149013 cites W2534985859 @default.
- W2953149013 cites W2548675218 @default.
- W2953149013 cites W2624886776 @default.
- W2953149013 cites W2756821926 @default.
- W2953149013 cites W2774643878 @default.
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- W2953149013 cites W2801845320 @default.
- W2953149013 cites W2889090640 @default.
- W2953149013 cites W2891753890 @default.
- W2953149013 cites W2892078283 @default.
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- W2953149013 doi "https://doi.org/10.1063/1.5097591" @default.
- W2953149013 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31202225" @default.
- W2953149013 hasPublicationYear "2019" @default.
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