A DFT/PCM Study on the Affinity of Salinomycin to Bind Monovalent Metal Cations

The affinity of the polyether ionophore salinomycin to bind IA/IB metal ions was accessed using the Gibbs free energy of the competition reaction between SalNa (taken as a reference) and its rival ions: [M+-solution] + [SalNa] → [SalM] + [Na+-solution] (M = Li, K, Rb, Cs, Cu, Ag, Au). The DFT/PCM computations revealed that the ionic radius, charge density and accepting ability of the competing metal cations, as well as the dielectric properties of the solvent, have an influence upon the selectivity of salinomycin. The optimized structures of the monovalent metal complexes demonstrate the flexibility of the ionophore, allowing the coordination of one or two water ligands in SalM-W1 and SalM-W2, respectively. The metal cations are responsible for the inner coordination sphere geometry, with coordination numbers spread between 2 (Au+), 4 (Li+ and Cu+), 5/6 (Na+, K+, Ag+), 6/7 (Rb+) and 7/8 (Cs+). The metals’ affinity to salinomycin in low-polarity media follows the order of Li+ > Cu+ > Na+ > K+ > Au+ > Ag+ > Rb+ > Cs+, whereas some derangement takes place in high-dielectric environment: Li+ ≥ Na+ > K+ > Cu+ > Au+ > Ag+ > Rb+ > Cs+.

A Positivity-preserving Conservative Semi-Lagrangian Multi-moment Global Transport Model on the Cubed Sphere

A positivity-preserving conservative semi-Lagrangian transport model by multi-moment finite volume method has been developed on the cubed-sphere grid. Two kinds of moments (i.e., point values (PV moment) at cell interfaces and volume integrated average (VIA moment) value) are defined within a single cell. The PV moment is updated by a conventional semi-Lagrangian method, while the VIA moment is cast by the flux form formulation to assure the exact numerical conservation. Different from the spatial approximation used in the CSL2 (conservative semi-Lagrangian scheme with second order polynomial function) scheme, a monotonic rational function which can effectively remove non-physical oscillations is reconstructed within a single cell by the PV moments and VIA moment. To achieve exactly positive-definite preserving, two kinds of corrections are made on the original conservative semi-Lagrangian with rational function (CSLR) scheme. The resulting scheme is inherently conservative, non-negative, and allows a Courant number larger than one. Moreover, the spatial reconstruction can be performed within a single cell, which is very efficient and economical for practical implementation. In addition, a dimension-splitting approach coupled with multi-moment finite volume scheme is adopted on cubed-sphere geometry, which benefitsthe implementation of the 1D CSLR solver with large Courant number. The proposed model is evaluated by several widely used benchmark tests on cubed-sphere geometry. Numerical results show that the proposed transport model can effectively remove nonphysical oscillations and preserve the numerical non-negativity, and it has the potential to transport the tracers accurately in a real atmospheric model.

Controlling the adhesive pull-off force via the change of contact geometry

A first-order asymptotic analysis of the Griffith energy balance in the Johnson–Kendall–Roberts model of adhesive contact under non-symmetric perturbation of the contact geometry is presented. The pull-off force is evaluated in explicit form. A particular case of adhesive contact between a relatively stiff sphere and an elastic half-space is considered under the assumption that the sphere geometry is changed by the application of an arbitrary lateral normal surface loading. The effect of the sphere Poisson’s ratio on controlling the adhesive pull-off force is considered. This article is part of a discussion meeting issue ‘A cracking approach to inventing new tough materials: fracture stranger than friction’.

Lie applicable surfaces and curved flats

We investigate curved flats in Lie sphere geometry. We show that in this setting curved flats are in one-to-one correspondence with pairs of Demoulin families of Lie applicable surfaces related by Darboux transformation.

Electro-physiology Models of Cells with Spherical Geometry with Non-conducting Center

We study the flow of electrical currents in spherical cells with a non-conducting core, so that current flow is restricted to a thin shell below the cell’s membrane. Examples of such cells are fat storing cells (adipocytes). We derive the relation between current and voltage in the passive regime and examine the conditions under which the cell is electro-tonically compact. We compare our results to the well-studied case of electrical current flow in cylinder structures, such as neurons, described by the cable equation. In contrast to the cable, we find that for the sphere geometry (1) the voltage profile across the cell depends critically on the electrode geometry, and (2) the charging and discharging can be much faster than the membrane time constant; however, (3) voltage clamp experiments will incur similar distortion as in the cable case. We discuss the relevance for adipocyte function and experimental electro-physiology.