Thermodynamic and Transport Properties of Crown-Ethers: Force Field Development and Molecular Simulations.

ABSTRACT: Crown-ethers have recently been used to assemble porous liquids (PLs), which are liquids with permanent porosity formed by mixing bulky solvent molecules (e.g., 15-crown-5 ether) with solvent-inaccessible organic cages. PLs and crown-ethers belong to a novel class of materials, which can potentially be used for gas separation and storage, but their performance for this purpose needs to be assessed thoroughly. Here, we use molecular simulations to study the gas separation performance of crown-ethers as the solvent of porous liquids. The TraPPE force field for linear ether molecules has been adjusted by fitting a new set of torsional potentials to accurately describe cyclic crown-ether molecules. Molecular dynamics (MD) simulations have been used to compute densities, shear viscosities, and

SUBMITTER: Jamali SH 

PROVIDER: S-EPMC5592649 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature