Enhancing Proton Mobility in Silicophosphoric Acid by Replacing Si with Al.

Electrochemical devices that can operate at temperatures of 200-300 °C are expected to become the next-generation energy conversion devices in fuel cells and electrosynthesis, which are important for achieving carbon neutrality. Proton conductors based on phosphate glasses are being developed as candidate materials for such devices. We recently developed a glass proton conductor by using silicophosphoric acid based on the idea of solidifying phosphoric acid with silicon as a cross-linking glass framework.

Orientational Disorder of Alcohol Molecules at Their Solution Surfaces in Low Concentration Range: A Molecular Dynamics Simulation Study.

Molecular dynamics (MD) simulations of short-chain alcohols (methanol, ethanol, and 1-propanol) in solution were carried out to examine the orientational disordering (randomizing) of alcohol molecules at the surface under diluted conditions. Recent vibrational sum frequency generation (VSFG) spectroscopy, combined with photoelectron spectroscopy, has successfully measured the disordering structure at low concentrations. The present MD simulations accurately reproduce this observation for the first time.

Molecular dynamics study of N,N'-di-n-alkyl-3,4,9,10-perylenetetracarboxylic diimide (PTCDI)/rubrene interface: Why the charge transfer at the interface is optimized depending on the alkyl chain length of PTCDI.

Molecular dynamics simulations were performed to investigate the interfacial structure of the N,N'-di-n-alkyl-3,4,9,10-perylenetetracarboxylic diimide (PTCDI)/rubrene interface, which represents the donor/acceptor interface in new types of organic light-emission diodes. In particular, the interfacial structure was examined for different alkyl chain lengths of PTCDI (Cn-PTCDI) at n = 4, 8, and 13, in order to elucidate the observed maximum charge transfer efficiency at the C8-PTCDI/rubrene interface in a recent experiment. The results revealed that the molecular conformation of the acceptor (Cn-PTCDI) molecules at the interface undergoes changes depending on the alkyl chain length when interacting with the rubrene molecule.

Molecular Dynamics Study of Hydrogen Bond Structure and Tensile Strength for Hydrated Amorphous Cellulose.

Molecular dynamics (MD) simulations were conducted to investigate the hydrogen-bond (H-bond) structure and its impact on the tensile strength of hydrated amorphous cellulose. The study identifies a stable intramolecular H-bond between the hydroxyl group at position 3 and the ether oxygen at position 5 (OH3···O5). Intermolecularly, the hydroxyl groups at positions 2 (OH2) and 6 (OH6) form stable H-bonds.

DASC-21 score and risk of rehospitalization and all-cause mortality after discharge in older patients with heart failure.

Aim: The impact of cognitive dysfunction-associated activities of daily living (ADL) on mortality and rehospitalization for heart failure has not yet been evaluated.

Methods: We retrospectively evaluated DASC-21, the incidence of all-cause mortality, and rehospitalization for heart failure after discharge in 329 older patients with heart failure.

Results: The mean age was 85.