Simulation and theoretical analysis of the origin of the temperature of maximum density of water

González-Salgado, Diego; Noya, Eva G.; Lomba, Enrique

doi:10.1016/j.fluid.2022.113515

Cited by 7 publications

(5 citation statements)

References 52 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Fig. 6) increase with temperature and decrease with pressure, as found 19 for the TIP4P/2005 model under similar conditions; this is the expected tendency for the molar volume in a simple liquid. As to the difference v can see that it varies slightly between 3.4 and 4.2 cm 3 mol −1 when going from 238 to 328 K at 1 bar, with the results for 2000 bars being only marginally higher.…”

Section: The Journal Of Chemical Physicssupporting

confidence: 79%

“…The fundamental ideas concerning the microscopic mechanisms determining the anomalies of short alcohols aqueous solutions stem from the seminal paper 16 of Frank and Evans in 1945 and, to date, have generally been accepted by the scientific community, despite some notorious discrepancies. 17,18 In a forthcoming work, 19 the mole fractions and partial molar volumes of both low and high density water structures were computed over a broad range of temperatures and pressures by means of molecular dynamics simulations of the TIP4P/2005 water model. 20 Water molecules were classified according to their local environment into low and high density states using the d5 order parameter.…”

Section: Article Scitationorg/journal/jcpmentioning

confidence: 99%

“…• The partial molar volumes of both water states in pure water are evaluated 19 using the averages V, ξ, and V(ξ * ) in simulations of pure water as follows:…”

Section: Article Scitationorg/journal/jcpmentioning

confidence: 99%

See 2 more Smart Citations

The increment of the temperature of maximum density of water by addition of small amounts of tert-butanol: Experimental data and microscopic description revisited

González-Salgado

Troncoso

Lomba

2022

The Journal of Chemical Physics

View full text Add to dashboard Cite

The temperature of maximum density, TMD, of aqueous solutions of tert-butanol has been experimentally determined in the pressure range of 0–300 bars and up to 0.025 tert-butanol mole fraction. At atmospheric pressure, this quantity increases for low alcohol mole fractions, reaches a maximum at intermediate concentrations, and then quickly falls. The new experimental results are basically in agreement with previous data in the literature by Wada and Umeda [G. Wada and S. Umeda, Bull. Chem. Soc. Jpn. 35, 646 (1962)], except at very low mole fractions, where these authors reported a stronger density anomaly. Our measurements also confirm the known effect of pressure, p, on the variation in the temperature of maximum density with respect to that of pure water, Δ TMD: this quantity increases with p over the whole composition range. In addition, molecular dynamics simulations were performed between 0 and 2000 bars and from 238 to 328 K using a recently proposed model for the tert-butanol/water system. It has been found that our model reproduces qualitatively the experimental behavior of the Δ TMD, but for pressures above 1000 bars. A detailed structural analysis showed that the addition of tert-butanol promotes the low density water structure, and this promotion is somewhat hampered as the temperature increases at high pressure (Δ TMD > 0) and mostly independent of temperature at low pressures (Δ TMD < 0). Our analysis shows that the ultimate factor determining changes in the TMD is the temperature dependence of the low density water structure enhancement. We have also carried out a local structure analysis in which in addition to solid-like structures, low density liquid water ones have also been considered.

show abstract

Section: The Journal Of Chemical Physicssupporting

confidence: 79%

Section: Article Scitationorg/journal/jcpmentioning

confidence: 99%

See 1 more Smart Citation

The increment of the temperature of maximum density of water by addition of small amounts of tert-butanol: Experimental data and microscopic description revisited

González-Salgado

Troncoso

Lomba

2022

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…As mentioned above, the existence of TMD comes from the balance between the thermal expansion of water, common to all liquids, and the density increment due to the thermal destruction of low density water. This qualitative view was put in quantitative terms by González-Salgado et al 91 using molecular dynamics simulations of TIP4P/2005 water. They evaluated the mole fractions and the partial molar volumes of both states using the d5-order parameter proposed by Cuthbertson and Poole 8 to distinguish between low and high density water forms.…”

Section: Perspective Pubsaiporg/aip/jcpmentioning

confidence: 99%

The temperature of maximum density for aqueous solutions

Troncoso,

González-Salgado

2024

The Journal of Chemical Physics

View full text Add to dashboard Cite

Experimental and theoretical advances for understanding the temperature of maximum density (TMD) of aqueous solutions are outlined. The main equations that relate the TMD behavior to key thermodynamic properties are stated. The experimental TMD data are classified as a function of the nature of the solute (inorganic electrolytes, non-electrolytes, organic salts and ionic liquids, and amino acids and proteins). In addition, the experimental results that explore the effect of pressure are detailed. These experimental data are rationalized by making use of qualitative and semi-quantitative arguments based on the thermodynamics of aqueous systems. The main theoretical and simulation advances in TMD for aqueous solutions are also shown—including new calculations in the context of the scaled particle theory—and their ability to reproduce the experimental data is evaluated. Finally, new experiments and theoretical and simulation developments, which could give important insights into the problem of TMD for aqueous solutions, are proposed.

show abstract

“…Free convection occurs in cases of gravitational instability caused by the heterogeneous distribution of density throughout the water mass of lakes. The peculiarities of the development of free convection in lakes are associated with the nonlinear dependence of water density on temperature and depth (pressure) and the existence of a temperature of maximum density (T md ) [3][4][5]; at atmospheric pressure, the density of fresh water is at a maximum at a temperature of ~3.98 • C and decreases both with increases in temperature above the T md and with decreases in the range of 0-T md . In addition, T md decreases as the depth (pressure) increases at a rate of −0.021 • C/bar [3,4].…”

Section: Introductionmentioning

confidence: 99%

Numerical Simulation of Radiatively Driven Convection in a Small Ice-Covered Lake with a Lateral Pressure Gradient

Smirnov,

Smirnovsky,

Zdorovennova

et al. 2023

Water

View full text Add to dashboard Cite

The results of a numerical simulation of radiatively driven convection (RDC) in a small ice-covered lake with a lateral pressure gradient are shown. RDC influences aquatic ecosystems as convective flow transfers heat and dissolved and suspended matter through the water column. There is a hypothesis that a continuum of convective cells with areas of ascending and descending water flows exists in a convective mixed layer (CML). Until now, little has been known about how the structure of the CML changes in lakes with lateral transport. In this work, the evolution of the CML in the computational domain with a lateral pressure gradient over several days is reproduced using an Implicit Large Eddy Simulation. We show that after a few days of lateral pressure gradient occurrence, convective cells are replaced by rolls oriented along the lateral transport direction. The change in the CML’s turbulence patterns under a lateral pressure gradient is confirmed by Anisotropic Invariant Map analysis. The study revealed a heterogeneity of pulsations of the horizontal and vertical velocity components over the entire depth of the CML and showed that when a horizontal gradient is present, the velocity pulsations generally increase.

show abstract

Simulation and theoretical analysis of the origin of the temperature of maximum density of water

Cited by 7 publications

References 52 publications

The increment of the temperature of maximum density of water by addition of small amounts of tert-butanol: Experimental data and microscopic description revisited

The increment of the temperature of maximum density of water by addition of small amounts of tert-butanol: Experimental data and microscopic description revisited

The temperature of maximum density for aqueous solutions

Numerical Simulation of Radiatively Driven Convection in a Small Ice-Covered Lake with a Lateral Pressure Gradient

Contact Info

Product

Resources

About