ArticleThe journal of physical chemistry. B2025
Molecular Dynamics Simulations of Supercooled Aqueous Solutions of Calcium Perchlorate: Thermodynamics and Structure of Martian Solutes in TIP4P/2005 Water.
Article in The journal of physical chemistry. B, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
We employ molecular dynamics simulations to determine how calcium perchlorate modifies the phase diagram and structure of supercooled TIP4P/2005 water. These solutions are particularly relevant in light of recent experimental evidence of liquid water in perchlorate solutions underneath Martian soil. We focus on the interplay between its low-density liquid (LDL) and high-density liquid (HDL) phases, simulating solutions at concentrations of 3.15 and 25.7 wt%. Thermodynamic analysis confirms the persistence of several water anomalies, albeit shifted by the solutes. A second-order liquid-liquid critical point (LLCP) is observed at a concentration of 3.15 wt%. Structurally, radial distribution functions demonstrate that upon increasing the solute concentration, the HDL-like behavior is enhanced, as the thermodynamic LDL-like region appears to be shrinking. Calcium ions with perchlorate ions in water appear to be particularly effective at favoring supercooling.
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