Molecular simulations inform biomass dissolution in ionic liquids in pursuit of benign solvent-system design

Abstract

When we look for a poster child of green chemistry ‘in action’, we do not need to look further than the deconstruction of lignocellulose using benign solvents to valorize this...

Study of the microscopic mechanism of stepwise charge injection in co-sensitive DSSCs in the framework of a D–π–A dye and chlorophyll

“…26–29 The solvation model density (SMD) method was used to simulate the tetrahydrofuran solvent environment. 30,31 The structures of charged molecules were further optimized; chemical reaction parameters, such as electron affinity (EA) and chemical hardness ( h ), were obtained. The time-dependent density functional (TD-DFT)/CAM-B3LYP/6-31G(d) was used to calculate excited state properties, including absorption spectrum and electronic excitation.…”

Entrapment in Hydril Gels: Hydro-Ionic Liquid Polymer Gels for Enzyme Immobilization

“…Given the HOMO-LUMO gap is well-above the cut-off of 6 eV, reactivity-based modes of action (MOAs) are less relevant here than narcosis (i.e., embedding within and disruption of the cell membranes). The magnitude of this effect is concentration-driven, and because our log P o/w calculations consider ILs as interacting pairs, C 1 -C 6 can be de-risked in highly dilute solutions based on cation-anion dissociation, which decreases bioavailability [90,91]. However, further studies are likely warranted to probe the safety of these solvents and their proper handling during disposal, as phosphonium-IL toxicity was observed to increase with increasing alkyl-chain length in microorganisms, and the head group is resistant to biodegradation [92].…”