Influence of effective polarization on ion and water interactions within a biomimetic nanopore

Interactions between ions and water at hydrophobic interfaces within ion channels and nanopores are suggested to play a key role in the movement of ions across biological membranes. Previous molecular dynamics (MD) simulations have shown that the affinity of polarizable anions to aqueous/hydrophobic interfaces can be markedly influenced by including polarization effects through an electronic continuum correction (ECC). Here, we designed a model biomimetic nanopore to imitate the polar pore openings and hydrophobic gating regions found in pentameric ligand-gated ion channels. MD simulations were then performed using both a non-polarizable force field and the ECC method to investigate the behavior of water, Na+ and Cl- ions confined within the hydrophobic region of the nanopore. Number density distributions revealed preferential Cl- adsorption to the hydrophobic pore walls, with this interfacial layer largely devoid of Na+. Free energy profiles for Na+ and Cl- permeating the pore also display an energy barrier reduction associated with the localization of Cl- to this hydrophobic interface, and the hydration number profiles reflect a corresponding reduction in the first hydration shell of Cl-. Crucially, these ion effects were only observed through inclusion of effective polarization which therefore suggests that polarizability may be essential for an accurate description for the behavior of ions and water within hydrophobic nanoscale pores, especially those that conduct Cl-.

Hyperpolarization of Nitrile Compounds Using Signal Amplification by Reversible Exchange

Signal Amplification by Reversible Exchange (SABRE), a hyperpolarization technique, has been harnessed as a powerful tool to achieve useful hyperpolarized materials by polarization transfer from parahydrogen. In this study, we systemically applied SABRE to a series of nitrile compounds, which have been rarely investigated. By performing SABRE in various magnetic fields and concentrations on nitrile compounds, we unveiled its hyperpolarization properties to maximize the spin polarization and its transfer to the next spins. Through this sequential study, we obtained a ~130-fold enhancement for several nitrile compounds, which is the highest number ever reported for the nitrile compounds. Our study revealed that the spin polarization on hydrogens decreases with longer distances from the nitrile group, and its maximum polarization is found to be approximately 70 G with 5 μL of substrates in all structures. Interestingly, more branched structures in the ligand showed less effective polarization transfer mechanisms than the structural isomers of butyronitrile and isobutyronitrile. These first systematic SABRE studies on a series of nitrile compounds will provide new opportunities for further research on the hyperpolarization of various useful nitrile materials.

Structure and Electrical Properties of Na0.5Bi0.5TiO3 Epitaxial Films with (110) Orientation

Pt/Na0.5Bi0.5TiO3/La0.5Sr0.5CoO3 (Pt/NBT/LSCO) ferroelectric capacitors were fabricated on (110) SrTiO3 substrate. Both NBT and LSCO films were epitaxially grown on the (110) SrTiO3 substrate. It was found that the leakage current density of the Pt/NBT/LSCO capacitor is favorable to ohmic conduction behavior when the applied electric fields are lower than 60 kV/cm, and bulk-limited space charge-limited conduction takes place when the applied electric fields are higher than 60 kV/cm. The Pt/NBT/LSCO capacitor possesses good fatigue resistance and retention, as well as ferroelectric properties with Pr = 35 μC/cm2. The ferroelectric properties of the Pt/NBT/LSCO capacitor can be modulated by ultraviolet light. The effective polarization, ΔP, was reduced and the maximum polarization Pmax was increased for the Pt/NBT/LSCO capacitor when under ultraviolet light, which can be attributed to the increased leakage current density and non-reversible polarization P^ caused by the photo-generated carriers.

Influence of the dipole–dipole interaction on the interference between Bose–Einstein condensates

We have investigated the interference of the dipolar Bose–Einstein condensates (DBECs) released from a double-well potential and studied the effects of dipole–dipole interaction (DDI) on the interference phenomena. We find that the DDI plays an important role in the interference process. When the effective polarization direction of the dipolar atoms is in the normal direction of the condensate plane, with the increasing of the strength of DDI, the visibility of fringes reduces and the width of fringes becomes larger. When the strength of DDI is fixed and the effective polarization direction of the dipolar atoms deviates from the normal direction of the condensate plane, the interference fringes become bent. Especially, for the situation of polarization parallel to the condensate plane, the interference fringes in the central regions become wave-shaped and vortex–antivortex pairs can be formed due to the anisotropic DDI. In addition, vortex–antivortex pairs could also be created by the spatial and temporal control of the DDI.