Application of the Lattice-Boltzmann method to wetting on anisotropic textured surfaces: Characterization of the liquid-solid interface.

Hypothesis: To understand the relationship between topography and wetting, it is not enough to study the contact angle. Indeed, the liquid-solid interface plays an important role in wetting. However, data such as the total triple line length, the wetting area and the anchoring depth are inaccessible or difficult to obtain experimentally.

A neutral zwitterionic molecular solid.

We report on the acid ethylenedithiotetrathiafulvaleneamidoglycine (EDT-TTF-CO-NH-CH(2)-CO(2)H; 1; EDT-TTF=ethylenedithiotetrathiafulvalene) and the 1:1 adduct [(EDT-TTF)(·+)-CO-NH-CH(2)-(CO(2))(-)][(EDT-TTF)-CO-NH-CH(2)-(CO(2)H)]·CH(3)OH (2), a new type of hydrogen-bonded, 1:1 acid/zwitterion hybrid embrace of redox peptidics into a two-dimensional architecture, an example of a system deliberately fashioned so that oxidation of π-conjugated cores toward the radical-cation form would interfere with the activity of the appended ionizable residues in the presence of a templating base during crystal growth. First-principles calculations demonstrate that, notwithstanding preconceived ideas, a metallic state is more stable than the hole-localized alternatives for a neat 1:1 neutral acid/zwitterion hybrid. The inhomogeneous Coulomb field associated with proton-shared, interstacks O-H···O hydrogen bonds between the ionizable residues distributed on both sides of the two-dimensional π-conjugated framework leads, however, to a weak hole localization responsible for the activated but high conductivity of 1 S cm(-1).

Electronic structure of the A(8)Tr(11) (A = K, Rb, Cs; Tr = Ga, In, Tl) Zintl phases: possible chemical reasons behind their activated versus non activated conductivity.

The electronic structure of the A(8)Tr(11) (A = K, Cs; Tr = Ga, In, Tl) Zintl phases has been studied by means of first-principles density functional theory (DFT) calculations. It is shown that the hypoelectronic Tr(11) cluster in these phases must be considered as Tr(11)(8-) even if it would require just a 7- charge to maximize its bonding, filling all its bonding and nonbonding levels. Our calculations show that the lowest empty orbital of the isolated Tr(11)(7-) clusters is an a(1)-type orbital.