Viscosities of polyethylene glycol monolaurate in alcohol solvents from non-equilibrium molecular dynamics (NEMD) simulation

Atomistic molecular dynamic simulations of polyethylene glycol monododecanoate in water, methanol, ethanol, and 2-propanol

“…PEGMD has been substantially produced for various applications commercially or industrially. [28][29][30] It was widely produced by a two steps reaction, from hydration of ethylene oxidation and conversion of biomass (cellulose and lignin) into syngas and subsequently it was converted to ethylene glycol. There were also a few innovative processes as an alternative to produce ethylene glycol due to the former process was highly dependent on the production of fossil fuel.…”

Kinematic Viscosity Prediction of Polyalkylene Glycol in a Deep-Sea Environment from Molecular Dynamics

“…Recently, with the optimization of force field accuracy , and the development of molecular dynamics (MD) simulation software , capable of using hybrid supercomputer architectures, MD simulation has gradually become the third means of scientific research in addition to theoretical analysis and experimental observation . Molecular dynamics techniques have been proven to be used to calculate the viscosity properties of fluids. − Equilibrium molecular dynamics (EMD) and nonequilibrium molecular dynamics (NEMD) methods are applied to calculate viscosity. In particular, NEMD simulations of shear steady flow can be used to directly calculate the shear viscosity.…”