Branching in molecular structure enhancement of solubility in CO₂.

ABSTRACT: Most compounds of some 1,000 amu molecular weight (MW) and higher are poorly soluble in carbon dioxide (CO₂). Only at very high pressure, there may be mild solubility. This limits the use of CO₂ as a solvent and modifications of CO₂ properties through additives. We have developed a coarse-grained molecular model to investigate the dependency of the solubility of hydrocarbon oligomers (MW of ∼1,000 amu) in CO₂ and on the molecular structure. The coarse-grained model is optimized by the particle swarm optimization algorithm to reproduce density, surface tension, and enthalpy of vaporization of a highly branched hydrocarbon oligomer (poly-1-decene with six repeating units). We demonstrate that branching in molecular structure of oligomers significan

SUBMITTER: Kobayashi K 

PROVIDER: S-EPMC10675989 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature