Diffusion behavior of benzene/cyclohexane molecules in poly(vinyl alcohol)-graphite hybrid membranes by molecular dynamics simulation

Tuning the molecular structure, separation performance and interfacial properties of poly(vinyl alcohol)–polysulfone interfacial composite membranes

“…The ultimate structure of cross-linked PVA was determined by the MD simulation. The resulting atomistic structures were subsequently optimized as described previously [22][23][24]. The simulated atomistic models allow an accurate determination of geometrical quantities characterizing the structure.…”

Molecular dynamics simulation on diffusion of 13 kinds of small molecules in polyethylene terephthalate

“…Over the last 20 years, the molecular dynamics (MD) simulation technique, on the basis of classical molecular mechanics, has been widely used for the investigation of diffusion of small molecules in polymers. [15][16][17][18][19][20][21][22] Pavel and Shanks 19 applied the MD simulation technique to study the diffusion of oxygen and carbon dioxide in bulk amorphous PET and related aromatic polyesters, and focused on the infl uence of free volume, temperature and number of aromatic rings on diffusion coeffi cients. Hahn and Mooney 20 investigated phenol diffusion in bisphenol-A-polycarbonate by means of MD simulation and obtained an approximate Arrhenius behaviour for the diffusion coeffi cient.…”

Preparation and Characterization of EG-Chitosan Nanocomposites via Direct Exfoliation: A Green Methodology

“…The most studied polymer nanocomposites are composed of thermoplastic or thermosetting matrix, clay [1][2][3][4][5][6][7], or carbon nanotubes (CNTs) and graphene nanoplatelets [8][9][10][11][12][13][14][15][16][17][18][19][20][21].…”