Nagumo, Ryo published the artcileCorrelation between Macroscopic Diffusion Rates and Microscopic Interactions in Ethylene Glycol-Based Solvents, Related Products of ethers-buliding-blocks, the main research area is diffusion residence time ethylene glycol based solvent MD simulation.
An evaluation of mol. interactions is important for estimating macroscopic properties, such as solubility and diffusivity. In this study, for several types of ethylene glycol-based absorbents, we discuss the correlation between a macroscopic property (mol. diffusivity) and a microscopic criterion (residence time) using mol. dynamics simulations for pure solvent systems and CO2-loaded solvent systems. The neg. correlations between the diffusivity and the residence time can be divided into categories, depending on the number of constituent hydroxy groups of the solvent mols. The disparity between the categories arises from whether hydrogen bonding can be formed between the solvent mols. This study leads to the systematic estimation of the mol. diffusivity from the theor. prediction of the residence time. We believe that the residence time is suitable as a criterion to evaluate macroscopic properties.
Industrial & Engineering Chemistry Research published new progress about Absorbents. 143-24-8 belongs to class ethers-buliding-blocks, name is 2,5,8,11,14-Pentaoxapentadecane, and the molecular formula is C10H22O5, Related Products of ethers-buliding-blocks.
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem