Structural changes in water exposed to electric fields: A molecular dynamics study

Druchok, Maksym; Holovko, M.

doi:10.1016/j.molliq.2015.03.032

Cited by 29 publications

(16 citation statements)

References 57 publications

(80 reference statements)

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“…Observations confirm that the HH anti-HB disrution takes the full responsibility for depressing the surface stress and the dilusive and corrosive properties of acid solutions but ionic polarization by salt solvation raisess the solution viscoelastivity and surface stress, instead [35]. Results are consistent with MD calaculations [32,33] on the hydration shell molecular slow dynamics and the H + induced network fragilization.…”

Section: Bond Transition Polarization and Fragilizationsupporting

confidence: 75%

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Hydrogen-bond transition from the vibration mode of ordinary water to the (H, Na)I hydration states: Molecular interactions and solution viscosity

Zhou

Huang

et al. 2018

Vibrational Spectroscopy

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Section: Bond Transition Polarization and Fragilizationsupporting

confidence: 75%

“…Recent MD computations [32] suggested that an external fields in the 10 9 V/m order can slow down water molecules and even crystallize the system. The fields generated by the Na + ions act rather locally but can reorient the hydrated neighbouring water molecules.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen-bond transition from the vibration mode of ordinary water to the (H, Na)I hydration states: Molecular interactions and solution viscosity

Zhou

Huang

et al. 2018

Vibrational Spectroscopy

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“…[98] for the SPC/E and Ref. [99] for the CF1 water model, where it was shown that higher electric field compared to the experimental one needs to be applied to induce electrofreezing of water). We also want to stress that the field exposure in our simulation lasts only 1 ns.…”

Section: Resultsmentioning

confidence: 99%

Carboxylated carbon nanotubes corked with tetraalkylammonium cations: A concept of nanocarriers in aqueous solutions

Druchok

Lukšič

2018

Journal of Molecular Liquids

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An explicit water molecular dynamics simulations were used to probe (6,6) and (9,9) single-walled carbon nanotubes, functionalized with three carboxylate ion groups at each of the two openings, as potential nanocarriers in aqueous solutions. Three tetraalkylammonium cations (i.e., tetraethyl-, tetrapropyl-, and tetrabuthylammonium) were tested as corks to cap the nanotube openings. The variation of the sizes of the nanotubes (diameter) and of the cork cations (bulkiness) allowed us to select the proper corks that fit the nanotube openings best. Smaller tetraalkylammonium ions could easily fit the openings, but since they are less hydrophobic compared to their larger analogues they showed less affinity for the interior of the nanotubes. On the other hand, the hydrophobicity (and thus the affinity for the nanotubes) can be adjusted through the increase of tetraalkylammonium cation size, providing that the cork still fits the opening. Additionally, an external electric field was tested as a means of nanotube uncorking. The field is capable of disjoining corked ions from the functionalized nanotube openings, triggering in this way a potential cargo release stored inside the nanotubes.

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“…An external electric field in the 10 9 V/m order slows down water molecular motion and even crystallizes the system. The field generated by a Na + ion acts rather locally to reorient and even hydrolyze its neighboring water molecules according to MD computations [36].…”

Section: Wonders Of H2o Molecular Undercoordination and Hydrationmentioning

confidence: 99%

Supersolidity of undercoordinated and hydrating water

Sun

2018

Phys. Chem. Chem. Phys.

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Supersolid water, firstly defined in 2013 [J Phys Chem Letter 4: 2565; ibid 4: 3238] and intensively verified since then, refers to those water molecules being polarized by molecular undercoordination (often called confinement such as nanobubbles and droplets) or by salt hydration. This work shows that a combination of the STM/S, XPS, NEXFAS, SFG, DPS, ultrafast UPS, and ultrafast FTIR observations and quantum theory calculations confirmed the bond−electron−phonon correlation in the supersolid phase. The supersolidity is characterized by the shorter and stiffer H−O bond and longer and softer O:H nonbond, O 1s energy entrapment, hydrated electron polarization and the longer lifetime of photoelectrons and phonons. The supersolid phase is less dense, elastoviscous, mechanically and thermally more stable with the hydrophobic and frictionless surface. The O:H−O bond cooperative relaxation disperses outwardly the quasisolid phase boundary to raise the melting point and meanwhile lower the freezing temperature of the quasisolid phase -called supercooling and superheating. Highlight  Molecular undercoordination and ionic hydration effect the same on O:H−O relaxation  XPS O 1s and K-edge absorption energy shifts in proportional to the H−O bond energy  Electron hydration probes the site-and size-resolved bounding energy and the electron lifetime  DPS, SFG, and calculations confirm the site-resolved H−O contraction and thermal stability

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Structural changes in water exposed to electric fields: A molecular dynamics study

Cited by 29 publications

References 57 publications

Hydrogen-bond transition from the vibration mode of ordinary water to the (H, Na)I hydration states: Molecular interactions and solution viscosity

Hydrogen-bond transition from the vibration mode of ordinary water to the (H, Na)I hydration states: Molecular interactions and solution viscosity

Carboxylated carbon nanotubes corked with tetraalkylammonium cations: A concept of nanocarriers in aqueous solutions

Supersolidity of undercoordinated and hydrating water

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