Electric field effects on water clusters (n=3–5): Systematic <i>ab initio</i> study of structures, energetics, and transition states

Choi, Young Cheol; Pak, Chaeho; Kim, Kwang S.

doi:10.1063/1.2173259

Cited by 74 publications

(40 citation statements)

References 25 publications

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“…The influence of external fields on the structure and dynamics of molecular systems has been mostly investigated on water, either at the bulk level (12)(13)(14)(15)(16), or in low-dimensional wires (17)(18)(19) or finite clusters (20)(21)(22)(23)(24). In the latter case, and for small clusters having fewer than five molecules, ab initio calculations (25) have shown the preferential alignment between the dipole moments along the electric field direction as the field strength increases. Other field-induced structural transformations have been reported in clusters (22,24).…”

Section: Introductionmentioning

confidence: 99%

Folding of Gas-Phase Polyalanines in a Static Electric Field: Alignment, Deformations, and Polarization Effects

Calvo

Dugourd

2008

Biophysical Journal

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Monte Carlo simulations of the temperature-induced unfolding of small gas-phase polyalanines in a static, homogeneous electric field are reported, based on the AMBER ff96 force field. The peptides exhibit a structural transition from the native alpha-helix state to entropically favored beta-sheet conformations, before eventually turning to extended coil at higher temperatures. Upon switching the electric field, the molecules undergo preferential alignment of their dipole moment vector toward the field axis and a shift of the alpha-beta transition to higher temperatures. At higher field strengths (>10(8) V/m) the molecules stretch and the alpha-beta and beta-coil transitions merge. A simple three-state model is shown to account for the observed behavior. Under even higher fields, density functional theory calculations and a polarizable force field both show that electronic rearrangements tend to further increase the dipole moment, polarization effects being approximately half in magnitude with respect to stretching effect. Finally a tentative (temperature, field-strength) phase diagram is sketched.

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Section: Introductionmentioning

confidence: 99%

Folding of Gas-Phase Polyalanines in a Static Electric Field: Alignment, Deformations, and Polarization Effects

Calvo

Dugourd

2008

Biophysical Journal

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“…applied in the same direction (cf. These field induced structural transitions are very similar to those in water clusters 52,53,55 and are discernible with a characteristic abrupt increase in the dipole moment profile (elaborated in Subsection B). 1(a)).…”

Section: Cyclic Clustersmentioning

confidence: 54%

Methanol clusters (CH₃OH)_n, n = 3–6 in external electric fields: Density functional theory approach

Rai

Kulkarni

Gejji

et al. 2011

The Journal of Chemical Physics

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Structural evolution of cyclic and branched-cyclic methanol clusters containing three to six molecules, under the influence of externally applied uniform static electric field is studied within the density functional theory. Akin to the situation for water clusters, the electric field is seen to stretch the intermolecular hydrogen bonds, and eventually break the H-bonded network at certain characteristic threshold field values of field strength in the range 0.009-0.016 a.u., yielding linear or branched structures with a lower energy. These structural transitions are characterized by an abrupt increase in the electric dipole moment riding over its otherwise steady nonlinear increase with the applied field. The field tends to rupture the H-bonded structure; consequently, the number of hydrogen bonds decreases with increasing field strength. Vibrational spectra analyzed for fields applied perpendicular to the cyclic ring structures bring out the shifts in the OH ring vibrations (blueshift) and the CO stretch vibrations (redshift). For a given field strength, the blueshifts increase with the number of molecules in the ring and are found to be generally larger than those in the corresponding water cluster counterparts.

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“…Because the water molecules are polar molecule, and the local electric field between the media particles is not a uniform field, the free water molecules move from the high potential energy to the low potential energy. The water molecules between the media particles exist in a hyperpolarized state connected to the media particles [9]. If there is a small gap above the media particles, free water will move better inside and outside the media particles.…”

Section: Introductionmentioning

confidence: 99%

Preparation and Analysis of Porous Oxychloride Titanium Oxide Precursor Material

Qufu¹

2019

JAMP

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Oxychloride titanium oxide precursor material is one of the key substances produced by the giant electrorheological effect. In this paper, tetrabutyl titanate and oxalic acid and anhydrous ethanol are used to prepare porous titanyl oxalate precursor powder by precipitation method. The materials, morphology and grain size were analyzed by X-ray diffraction and electron microscope method. Conductivity was measured by a four-probe method, and then the infiltration property of water and silicone oil on the surface of the powder was investigated. The results show that Oxychloride titanium oxide precursor has good wettability to water and silicone oil. The wettability has little to do with the bath temperature and the pH of the solution. The contact angle of water on oxychloride titanium oxide precursor surface does not change greatly with the change of the bath temperature and pH, ranging from 26.8˚ to 31.1˚. Similarly, the contact angle of silicone oil on the surface of the sample ranges from 9.5˚ to 11.5˚. So, silicone oil has better wettability on the surface of the sample than water. Porous titanium oxalate is an insulating material having a resistivity more than 1 GΩ•cm. Oxychloride titanium oxide precursor is poor thermal stability, and it breaks down to generate TiO 2 when the temperature is higher than 70˚C.

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Electric field effects on water clusters (n=3–5): Systematic ab initio study of structures, energetics, and transition states

Cited by 74 publications

References 25 publications

Folding of Gas-Phase Polyalanines in a Static Electric Field: Alignment, Deformations, and Polarization Effects

Folding of Gas-Phase Polyalanines in a Static Electric Field: Alignment, Deformations, and Polarization Effects

Methanol clusters (CH₃OH)_n, n = 3–6 in external electric fields: Density functional theory approach

Preparation and Analysis of Porous Oxychloride Titanium Oxide Precursor Material

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Electric field effects on water clusters (n=3–5): Systematic ab initio study of structures, energetics, and transition states

Cited by 74 publications

References 25 publications

Folding of Gas-Phase Polyalanines in a Static Electric Field: Alignment, Deformations, and Polarization Effects

Folding of Gas-Phase Polyalanines in a Static Electric Field: Alignment, Deformations, and Polarization Effects

Methanol clusters (CH3OH)n, n = 3–6 in external electric fields: Density functional theory approach

Preparation and Analysis of Porous Oxychloride Titanium Oxide Precursor Material

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Methanol clusters (CH₃OH)_n, n = 3–6 in external electric fields: Density functional theory approach