Polydispersity influence in rheological behavior of linear chains by molecular dynamics
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2018.07.099
Abstract: Abstract Non-equilibrium molecular dynamics simulations were performed to study the effect of the polydispersity index (PDI) on the rheological behavior of linear chains. Four distributions were studied, in which the number average molecular weight was… read more here.
Keywords: polydispersity; molecular dynamics; linear chains; rheological behavior ... See more keywords
Size and Diffusivity of Polymer Rings in Linear Polymer Matrices: The Key Role of Threading Events
Sign Up to like & getrecommendations! Published in 2020 at "Macromolecules"
DOI: 10.1021/acs.macromol.9b02099
Abstract: Long molecular dynamics simulations are performed for dilute solutions of ring poly(ethylene oxide) (PEO) molecules in matrices of linear PEO chains where we systematically vary the molecular length of the ring and host chains. Our… read more here.
Keywords: linear polymer; peo; rings linear; molecular weight ... See more keywords
Electron Transport of the Nanojunctions of (BN)n (n = 1–4) Linear Chains: A First-Principles Study
Sign Up to like & getrecommendations! Published in 2021 at "ACS Omega"
DOI: 10.1021/acsomega.1c00999
Abstract: We applied the density functional theory and nonequilibrium Green’s function method (DFT + NEGF) to investigate the relationship between the conductance and chain length in the stretching process, the asymmetric coupling of contact points, and… read more here.
Keywords: chain length; linear chains; electron transport; transport ... See more keywords
An analytic approach to maximize entropy for computing equilibrium densities of k-mers on linear chains
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Physics A: Mathematical and Theoretical"
DOI: 10.1088/1751-8121/abd784
Abstract: The irreversible adsorption of polyatomic (or k-mers) on linear chains is related to phenomena such as the adsorption of colloids, long molecules, and proteins on solid substrates. This process generates jammed or blocked final states.… read more here.
Keywords: maximize entropy; equilibrium densities; linear chains; mers linear ... See more keywords