Core-softened potentials, multiple liquid–liquid critical points, and density anomaly regions: An exact solution

Rizzatti, Eduardo; Barbosa, Marco Aurélio A.; Barbosa, Márcia C.

doi:10.1007/s11467-017-0725-3

Cited by 12 publications

(6 citation statements)

References 22 publications

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“…Our proposal is supported by previous investigations which established a connection between ground state phase transitions (GSPT) and waterlike anomalies in the context of classical lattice and off-lattice models of fluids in one dimension [36][37][38][39]. As in the SCP hypothesis, the model does present (ground state) critical behavior, although lacking finite temperature phase transitions.…”

Section: Introductionsupporting

confidence: 84%

“…It was found that TMD lines were emerging from GSPT, being associated to residual entropy occurring on these transitions. This points towards a connection between phase transitions, residual entropies and density anomalies, and how these effects come together to produce an oscillatory thermal expansion coefficient, a hypothesis that was explored in previous works [36][37][38][39]. It was demonstrated that at low temperatures the thermal expansion coefficient α is approximately equal to α µ , and that the oscillatory behavior can be observed in both.…”

Section: Discussionmentioning

confidence: 73%

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Waterlike anomalies in the Bose–Hubbard model

Rizzatti

Gomes-Filho

Malard

et al. 2019

Physica A: Statistical Mechanics and its Applications

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Although well-researched as a prototype Hamiltonian for strongly interacting quantum systems, the Bose-Hubbard model has not so far been explored as a fluid system with waterlike anomalies. In this work we show that this model supports, in the limit of a strongly localizing confining potential, density anomalies which can be traced back to ground state (zero-temperature) phase transitions between different Mott insulators. This key finding opens a new pathway for theoretical and experimental studies of liquid water and, in particular, we propose a test of our predictions that can be readily implemented in a ultra-cold atom platform.

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Section: Introductionsupporting

confidence: 84%

Section: Discussionmentioning

confidence: 73%

Waterlike anomalies in the Bose–Hubbard model

Rizzatti

Gomes-Filho

Malard

et al. 2019

Physica A: Statistical Mechanics and its Applications

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“…36,[38][39][40] The flexibility to simulate a wide range of anomalous systems by changing the relative strength of two and three body terms has made the SW potential a key model for studying this behavior although soft-core potentials have also been successfully employed. [41][42][43][44][45][46][47][48][49][50][51][52] Although some of the work referenced above 29 employs methods to push the limits of metastability (by employing replica exchange techniques, for example), the anomalies in deeply supercooled regions of the phase space have not been reported in literature to date (in particular, in the low temperature limit). Related investigations, using the SW potential have studied the progression of the anomalous behavior as a function of the strength of the three body term by fitting the thermodynamic results to a two state model.…”

Section: Introductionmentioning

confidence: 99%

The interactions between thermodynamic anomalies

Fijan

Wilson

2019

The Journal of Chemical Physics

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The origin of and interactions between key thermodynamic anomalies are derived and analyzed, as are the interactions with the stability (or cavitation) limits. The conditions for interaction are derived from the underlying thermodynamic relations rather than using the morecommonly applied Taylor expansion method. As a result, we derive a general set of equations that govern the interactions between different lines of thermodynamic anomalies using standard manipulation of thermodynamic equations. The validity of the derivations is investigated by comparing them to numerical simulation data and previous Taylor expansion-based results. Simulations are performed using a modified Stillinger-Weber potential in which the balance of the two-and three-body interactions is varied and which serves to highlight the relationships between the various anomalies. The deeply supercooled regime is explored by employing replica exchange methods. The behavior of the anomalies is considered in terms of previously constructed thermodynamic "scenarios." Based on the newly uncovered interaction schemes, we propose a classification strategy for the thermodynamic anomalies (as first-or second-order) which could be extended to additional related anomalies.

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“…As the temperature is increased, some molecules gain entropy by forming "compacted clusters" with inter-particle distances b AA < r < c AA . The system becomes a mixture of these two types of structures in a two state model [35,44] and the density increases with the increase of temperature. For even higher temperatures, particles gain more entropy by being at larger distances r > d AA , and the density decreases with the increase of temperature.…”

Section: Resultsmentioning

confidence: 99%

Density anomaly in a minimum model of water-alcohol mixtures

Habitzreuter¹,

Barbosa²

2022

Preprint

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We study the change in the temperature of maximum density (TMD) of a waterlike solvent when small amounts of solute are added to the mixture. The water is modeled as a two length scales potential, which is known to exhibit waterlike characteristic anomalies, while the solute is chosen to have an attractive interaction with the solvent. If the solute is a structure maker the TMD increases with the addition of solute, while if it is a structure breaker the TMD decreases.Both in an exact one dimensional model and using molecular dynamics in three dimensions we show that the necessary ingredient to represent structure makers is a strong solute-solvent attraction.

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Core-softened potentials, multiple liquid–liquid critical points, and density anomaly regions: An exact solution

Cited by 12 publications

References 22 publications

Waterlike anomalies in the Bose–Hubbard model

Waterlike anomalies in the Bose–Hubbard model

The interactions between thermodynamic anomalies

Density anomaly in a minimum model of water-alcohol mixtures

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