Fragmentation dynamics of CHCl ( = 2,3): theory and experiment.

A combined theoretical and experimental study of the dissociation of the di- and trication of the CHCl molecule has been performed. Experimentally, these multi-charged ions were produced after interactions of a CHCl effusive jet with a mono-energetic beam of H or Ar projectile ions. Theoretically, we mapped the multi-dimensional potential energy surfaces of CHCl, HCClH and CHCl species in their electronic ground and electronically excited states using post-Hartree-Fock configuration interaction methods.

Investigation of non-covalent interactions in Polypyrrole/Polyaniline/Carbon black ternary complex for enhanced thermoelectric properties via interfacial carrier scattering and π-π stacking.

The thermoelectric (TE) performance of conducting polymers can be improved by the incorporation of carbon nanomaterials. In this work, the impact of carbon black (CB) on polypyrrole (PPy) and polypyrrole/polyaniline (PPy/PANI) binary composite have been investigated. Herein, PPy/PANI binary composite was initially prepared through chemical oxidative polymerization and then solution mixed with CB to form PPy/PANI/CB ternary nanocomposite.

Identification of a Grotthuss proton hopping mechanism at protonated polyhedral oligomeric silsesquioxane (POSS) - water interface.

The attachment and dissociation of a proton from a water molecule and the proton transfers at solid-liquid interfaces play vital roles in numerous biological, chemical processes and for the development of sustainable functional materials for energy harvesting and conversion applications. Using first-principles computational methodologies, we investigated the protonated forms of polyhedral oligomeric silsesquioxane (POSS-H) interacting with water clusters (W, where n = 1-6) as a model to quantify the proton conducting and localization ability at solid-liquid interfaces. Successive addition of explicit water molecules to POSS-H shows that the assistance of at least three water molecules is required to dissociate the proton from POSS with the formation of an Eigen cation (HO), whereas the presence of a fourth water molecule highly favors the formation of a Zundel ion (HO).

Novel SeS2-loaded Co MOF with Au@PANI comprised electroanalytical molecularly imprinted polymer-based disposable sensor for patulin mycotoxin.

An SeS-loaded Co MOF and Au@PANI nanocomposite comprising the base matrix of the electrode was developed with electropolymerized molecularly imprinted polymer (MIP) consisting of p-aminobenzoic acid (PABA) and patulin (PT) to detect PT molecules based on the PT imprinted cavities. SeS@Co MOF and Au@PANI were synthesized using hydrothermal synthesis and interfacial polymerization strategies, respectively. A suitable functional monomer to fabricate the MIP platform was selected using the density functional theory (DFT/M06-2X method).

Twisted Eigen Can Induce Proton Transfer at a Hydrophobic-Hydrophilic Interface.

The investigation of proton localization at a hydrophobic-hydrophilic interface is an important problem in chemical and materials sciences. In this study, protonated benzene (i.e.