The effect of temperature and NaCl concentration variations on the self-assembly of 1-methyl-3-tetradecylimidazolium (C14mim(+)) and 4-sulfonatocalix[6]arene (SCX6) was studied by dynamic light scattering and isothermal calorimetric methods at pH 7. Inclusion complex formation promoted the self-assembly to spherical nanoparticles (NP), which transformed to supramolecular micelles (SM) in the pr...

The proton magnetic resonance spectrum of DL-a!-lecithin at 100 MHz in CHCJ solvent is reported. An analysis of the spectrum is made. The chemical shifts of the N-(CH& protons and the resonance peak associated with the condensed water molecule showed concentration dependence with the latter showing the more pronounced response. These chemical shift changes are interpreted in terms of micelle fo...

We report on the energetics of intercalation of lithium, sodium and potassium in graphite by density functional theory using recently developed van der Waals (vdW) density functionals. First stage intercalation compounds are well described by conventional functionals like GGA, but van der Waals functionals are crucial for higher stage intercalation compounds and graphite, where van der Waals in...

We present an approach to calculate the atomic bulk solubility in binary alloys based on the statistical-thermodynamic theory of dilute lattice gas. The model considers all the appropriate ground states of the alloy and results in a simple Arrhenius-type temperature dependence determined by a ‘‘low-solubility formation enthalpy”. This quantity, directly obtainable from first principles, is defi...

Using an unbiased structure searching method, a new orthorhombic Cmmm structure consisting of ZrIr12 polyhedron building blocks is predicted to be the thermodynamic ground-state of stoichiometric intermetallic Ir₂Zr in Ir-Zr systems. The formation enthalpy of the Cmmm structure is considerably lower than that of the previously synthesized Cu₂Mg-type phase, by ~107 meV/atom, as demonstrated by t...

The Cantor alloy CrFeCoMnNi is generally fcc structured, but moderate changes in the composition can have a large influence on phase formation. aim of this study was to understand brought low-nitrogen-containing (CrFeCo)1-yNy thin films with y = 0.19 addition copper, an interesting metal terms atomic size and nitride formation enthalpy. (CrFeCoCux)1-yNy were grown by reactive magnetron sputteri...

A wide variety of molecular systems undergo fast structural changes under thermal equilibrium conditions. Such transformations are involved in a vast array of chemical problems. Experimentally measuring equilibrium dynamics is a challenging problem that is at the forefront of chemical research. This review describes ultrafast 2D IR vibrational echo chemical exchange experiments and applies them...

Microcalorimetry is an excellent method of determining the thermodynamics of ligand–protein binding in solution, because the signal being measured is the observed binding enthalpy (Db-obsH [Editors’ note: this term can also be written DHobs or DbHobs as seen elsewhere in this book]), which is free of any model assumptions. The affinity (DbG) can be computed from the shape of a binding curve, an...