The effects of quantum zero point energy fluctuations on the variation with concentration of the maximum density temperatures in water–alcohol solutions

Deeney, F.A.; O'Leary, J P; Cronin, Bríd; O’Leary, D.M.

doi:10.1016/j.cplett.2008.09.063

Cited by 3 publications

(1 citation statement)

References 22 publications

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“…It is likely that the exchange occurs because it is entropically advantageous to do so. Recall, as we have discussed elsewhere [8], that zero point energy (ZPE) is a fluctuating kinetic energy that contributes to the entropy of a system. In the simplest case of a particle of mass m in one dimension, this kinetic energy may be written in the form…”

Section: Analysis and Discussionmentioning

confidence: 99%

An experimental investigation of the process of isotope exchange that takes place when heavy water is exposed to the atmosphere

Deeney¹,

O'Leary²

2009

Eur. J. Phys.

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Section: Analysis and Discussionmentioning

confidence: 99%

An experimental investigation of the process of isotope exchange that takes place when heavy water is exposed to the atmosphere

Deeney¹,

O'Leary²

2009

Eur. J. Phys.

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Dynamical properties of ethylene glycol and glucose studied by temperature-modulated differential scanning calorimetry and Brillouin scattering

Hashimoto

Seshimo

Sasanuma

et al. 2009

J Therm Anal Calorim

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On the hydrogen bond networks in the water–methanol mixtures: topology, percolation and small-world

Silva

Moreira

Santos

et al. 2011

Phys. Chem. Chem. Phys.

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Statistical mechanics based topological analysis and island (or cluster) statistics were used to study the hydrogen bond (H-bond) networks in the water-methanol mixtures with the following methanol mole fractions (x(m)): 0.00, 0.10, 0.20, 0.25, 0.28, 0.30, 0.32, 0.36, 0.38, 0.42, 0.50, 0.60, 0.70, 0.80, 0.90, 1.00. NPT-Monte Carlo simulations were performed at room conditions using the TIP5P model potential for water and united-atoms (OPLS) for methanol to generate the H-bond networks. We have found evidence for non-ideal behavior of mixtures with x(m) ≈ 0.3. Several structural and topological properties present strong dependence with the mixture composition. Island statistics indicate a change from the percolated to non-percolate regime at x(m) ≈ 0.5. Statistical analysis of the islands' nature (homo-clusters: same type of molecules × hetero-clusters: two types of molecules) yields a preferential formation of homo-clusters that quantifies the local composition and preferential solvation ("microimmiscibility"). The topology of the hydrogen bond networks was characterized by local (clustering coefficients, average degrees), semi-global (path lengths) and global (spectral densities) properties. Small-world patterns (highly clustered and small path lengths) appear for x(m) in the range 0.40-0.70, and the momenta in the spectral densities correlate quite well with previous analysis based on rings, chains and branched chains topologies. It also seems that small quantities of methanol in water cause disruption of the continuous fully connected H-bond networks formed by water molecules.

show abstract

The effects of quantum zero point energy fluctuations on the variation with concentration of the maximum density temperatures in water–alcohol solutions

Cited by 3 publications

References 22 publications

An experimental investigation of the process of isotope exchange that takes place when heavy water is exposed to the atmosphere

An experimental investigation of the process of isotope exchange that takes place when heavy water is exposed to the atmosphere

Dynamical properties of ethylene glycol and glucose studied by temperature-modulated differential scanning calorimetry and Brillouin scattering

On the hydrogen bond networks in the water–methanol mixtures: topology, percolation and small-world

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