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Register a new userWater in an electric field does not dance alone: The relation between equilibrium structure, time dependent viscosity and molecular motions
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Dynamic structuring of water is a key player in a large class of processes underlying biochemical and technological developments today, the latter often involving electric fields. However, the anisotropic coupling between the water structure and the field has not been understood on a molecular level so far. Here we perform extensive molecular dynamics simulations to explore the influence of an externally imposed electric field on liquid water under ambient conditions. Using self-developed analysis tools and rigorous statistical analysis, we unambiguously show that water hydration shells break into subcompartments, which were hitherto not observed due to radial averaging. The shape of subcompartments is sensitive to the field magnitude, and affects excitations of the hydrogen bond network including the femtosecond stretching and the sub-picosecond restructuring of hydrogen bonds. Furthermore, by analysing the reorientational dynamics of water molecules, we ascertain the existence of cooperative excitations of small water clusters. Enabled by the interplay between hydrogen bonding, and the coupling of water dipoles to the field, these coordinated motions, occurring on the picosecond time scale, are associated with fluctuations between torque-free states of water dipoles. We show that unlike the coupling between translation and reorientation of water molecules, which takes place on even longer time scales, these coordinated motions are the key for understanding the emergent anisotropy of diffusion and viscosity of water. Particular effort is invested to provide an analysis that allows for future experimental validation.
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Recent reports on the production of hydrogen peroxide (H$_2$O$_2$) on the surface of condensed water microdroplets without the addition of catalysts or additives have sparked significant interest. The underlying mechanism is speculated to be ultrahigh electric fields at the air-water interface; smaller droplets present higher interfacial area and produce higher (detectable) H$_2$O$_2$ yields. Herein, we present an alternative explanation for these experimental observations. We compare H$_2$O$_2$ production in water microdroplets condensed from vapor produced via (i) heating water to 50-70 {deg}C and (ii) ultrasonic humidification (as exploited in the original report). Water microdroplets condensed after heating do not show any enhancement in the H$_2$O$_2$ level in comparison to the bulk water, regardless of droplet size or the substrate wettability. In contrast, those condensed after ultrasonic humidification produce significantly higher H$_2$O$_2$ quantities. We conclude that the ultrasonication of water contributes to the H$_2$O$_2$ production, not droplet interfacial effects.
An accurate description of the structure and dynamics of interfacial water is essential for phospholipid membranes, since it determines their function and their interaction with other molecules. Here we consider water confined in stacked membranes with hydration from poor to complete, as observed in a number of biological systems. Experiments show that the dynamics of water slows down dramatically when the hydration level is reduced. All-atom molecular dynamics simulations identify three (inner, hydration and outer) regions, within a distance of approximately 1 nm from the membrane, where water molecules exhibit different degrees of slowing down in the dynamics. The slow-down is a consequence of the robustness of the hydrogen bonds between water and lipids and the long lifetime of the hydrogen bonds between water molecules near the membrane. The interaction with the interface, therefore, induces a structural change in the water that can be emphasized by calculating its intermediate range order. Surprisingly, at distances as far as ~ 2.5 nm from the interface, although the bulk-like dynamics is recovered, the intermediate range order of water is still slightly higher than that in the bulk at the same thermodynamic conditions. Therefore, the water-membrane interface has a structural effect at ambient conditions that propagates further than the often-invoked 1 nm length scale. Membrane fluctuations smear out this effect macroscopically, but an analysis performed by considering local distances and instantaneous configurations is able to reveal it, possibly contributing to our understanding of the role of water at biomembrane interfaces.
The hyperfine interaction between the quadrupole moment of atomic nuclei and the electric field gradient (EFG) provides information on the electronic charge distribution close to a given atomic site. In ferroelectric materials, the loss of inversion symmetry of the electronic charge distribution is necessary for the appearance of the electric polarization. We present first-principles density functional theory calculations of ferroelectrics such as BaTiO3, KNbO3, PbTiO3 and other oxides with perovskite structures, by focusing on both EFG tensors and polarization. We analyze the EFG tensor properties such as orientation and correlation between components and their link with electric polarization. This work supports previous studies of ferroelectric materials where a relation between EFG tensors and polarization was observed, which may be exploited to study ferroelectric order when standard techniques to measure polarization are not easily applied.
The effects of static electric field on the dynamics of lysozyme and its hydration water have been investigated by means of incoherent quasi-elastic neutron scattering (QENS). Measurements were performed on lysozyme samples, hydrated respectively with heavy water (D2O) to capture the protein dynamics, and with light water (H2O), to probe the dynamics of the hydration shell, in the temperature range from 210 $<$ T $<$ 260 K. The hydration fraction in both cases was about $sim$ 0.38 gram of water per gram of dry protein. The field strengths investigated were respectively 0 kV/mm and 2 kV/mm (2 10$^6$ V/m) for the protein hydrated with D2O and 0 kV and 1 kV/mm for the H2O hydrated counterpart. While the overall internal protons dynamics of the protein appears to be unaffected by the application of electric field up to 2 kV/mm, likely due to the stronger intra-molecular interactions, there is also no appreciable quantitative enhancement of the diffusive dynamics of the hydration water, as would be anticipated based on our recent observations in water confined in silica pores under field values of 2.5 kV/mm. This may be due to the difference in surface interactions between water and the two adsorption hosts (silica and protein), or to the existence of a critical threshold field value Ec $sim$ 2-3 kV/mm for increased molecular diffusion, for which electrical breakdown is a limitation for our sample.
Understanding the critical condition and mechanism of the droplet wetting transition between Cassie-Baxter state and Wenzel state triggered by an external electric field is of considerable importance because of its numerous applications in industry and engineering. However, such a wetting transition on a patterned surface is still not fully understood, e.g., the effects of electro-wetting number, geometry of the patterned surfaces, and droplet volume on the transition have not been systematically investigated. In this paper, we propose a theoretical model for the Cassie-Baxter- Wenzel wetting transition triggered by applying an external voltage on a droplet placed on a mircopillared surface or a porous substrate. It is found that the transition is realized by lowering the energy barrier created by the intermediate composite state considerably, which enables the droplet to cross the energy barrier and complete the transition process. Our calculations also indicate that for fixed droplet volume, the critical electrowetting number (voltage) will increase (decrease) along with the surface roughness for a micro-pillar patterned (porous) surface, and if the surface roughness is fixed, a small droplet tends to ease the critical electrowetting condition for the transition. Besides, three dimensional phase diagrams in terms of electrowetting number, surface roughness, and droplet volume are constructed to illustrate the Cassie-Baxter-Wenzel wetting transition. Our theoretical model can be used to explain the previous experimental results about the Cassie-Baxter-Wenzel wetting transition reported in the literature.
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