Effect of Dispersing Solvents for an Ionomer on the Performance of Copper Catalyst Layers for CO₂ Electrolysis to Multicarbon Products

To explore the effects of solvent-ionomer interactions in catalyst inks on the structure and performance of Cu catalyst layers (CLs) for CO₂ electrolysis, we used a “like for like” rationale to select acetone and methanol as dispersion solvents with a distinct affinity for the ionomer backbone or sulfonated ionic heads,...

Atomistic investigations of polymer-doxorubicin-CNT compatibility for targeted cancer treatment: A molecular dynamics study

Doxorubicin is cytotoxic anthracycline antibiotic drug used in cancer treatment. The drug's efficacy in various kinds of cancer made its usage dominant for treating cancers. In this study, we determined the solubility of the doxorubicin in three different polymers, i.e., poly (N-isopropyl acrylamide), polyethylene glycol, and polyvinyl...

Computing solubility parameters of deep eutectic solvents from Molecular Dynamics simulations

The solubility parameter (SP) of a solvent is a key property that measures the polarity and quantifies the ‘like-dissolves-like’ principle, which is an important rule in chemistry for screening solvents for separation processes. It is challenging to experimentally obtain solubility parameters of non-volatile solvents like ionic liquids (ILs),...

The use of solubility parameters and free energy theory for phase behaviour of polymer-modified bitumen: a review

Advances related to the use of solubility parameters and free energy theory for the phase behaviour study of polymer-modified bitumen (PMB) are reviewed in this paper. The origin and effects of PMB phase behaviour are criticised with a focus on PMB storage stability, morphology and swelling ratio. An overview of the solubility approach for...

Molecular modeling of temperature dependence of solubility parameters for amorphous polymers

A molecular modeling strategy is proposed to describe the temperature (T) dependence of solubility parameter (?) for the amorphous polymers which exhibit glass-rubber transition behavior. The commercial forcefield “COMPASS” is used to support the atomistic simulations of the polymer. The temperature dependence behavior of ? for the polymer is...