Disjoining Pressure Decay Length in Room-Temperature Ionic Liquids: A Molecular Simulation Study.

We present all-atom molecular simulations to investigate the behavior of 1-ethyl-3-methylimidazolium tetrafluoroborate ([EMIM][BF]) in negatively charged carbon nanopores of different widths ( = 5÷15 nm) and lengths ( = 4÷10 nm). The goal of our study was to determine how the disjoining pressure varies as a function of the pore width at different lengths and to understand the influence of edge effects. Our results show that the edge effect decreases as the pore length increases.

Molecular Dynamics and Nuclear Magnetic Resonance Studies of Supercritical CO Sorption in Poly(Methyl Methacrylate).

The study of supercritical carbon dioxide sorption processes is an important and urgent task in the field of "green" chemistry and for the selection of conditions for new polymer material formation. However, at the moment, the research of these processes is very limited, and it is necessary to select the methodology for each polymer material separately. In this paper, the principal possibility to study the powder sorption processes using C nuclear magnetic resonance spectroscopy, relaxation-relaxation correlation spectroscopy and molecular dynamic modeling methods will be demonstrated based on the example of polymethylmethacrylate and supercritical carbon dioxide.

Properties of Poly(3-hydroxybutyrate--3-hydroxyvalerate)/Polycaprolactone Polymer Mixtures Reinforced by Cellulose Nanocrystals: Experimental and Simulation Studies.

Poly(3-hydroxybutyrate--3-hydroxyvalerate)/polycaprolactone (PHBV/PCL) polymer mixtures reinforced by cellulose nanocrystals (CNCs) have been obtained. To improve the CNC compatibility with the hydrophobic PHBV/PCL matrix, the CNC surface was modified by amphiphilic polymers, i.e.

Impregnation of Poly(methyl methacrylate) with Carbamazepine in Supercritical Carbon Dioxide: Molecular Dynamics Simulation.

Fully atomistic molecular dynamics simulations are employed to study impregnation of the poly(methyl methacrylate) (PMMA) matrix with carbamazepine (CBZ) in supercritical carbon dioxide. The simulation box consists of 108 macromolecules of the polymer sample with the polymerization degree of 100, 57 molecules of CBZ, and 242,522 CO molecules. The simulation is performed at 333 K and 20 MPa.

Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose Nanocrystals.

Classical molecular dynamics simulations of polyacrylamide (PAM) adsorption on cellulose nanocrystals (CNC) in a vacuum and a water environment are carried out to interpret the mechanism of the polymer interactions with CNC. The structural behavior of PAM is studied in terms of the radius of gyration, atom-atom radial distribution functions, and number of hydrogen bonds. The structural and dynamical characteristics of the polymer adsorption are investigated.

Molecular Dynamics Study of the Swelling of Poly(methyl methacrylate) in Supercritical Carbon Dioxide.

The swelling of a poly (methyl methacrylate) in supercritical carbon dioxide was studied by means of full atomistic classical molecular dynamics simulation. In order to characterize the polymer swelling, we calculated various properties related to the density, structure, and dynamics of polymer chains as a function of the simulation time, temperature, and pressure. In addition, we compared the properties of the macromolecular chains in supercritical CO with the properties of the corresponding bulk system at the same temperature and atmospheric pressure.

Water Effects on Molecular Adsorption of Poly(N-vinyl-2-pyrrolidone) on Cellulose Nanocrystals Surfaces: Molecular Dynamics Simulations.

Models of interaction between a poly(N-vinyl-2-pyrrolidone) macromolecule and a fragment of I-cellulose were built in a vacuum and water environment. The models were made to interpret the mechanism of interaction of the polymer and cellulose nanocrystals by the classical molecular dynamics method. The structural behavior of a poly(N-vinyl-2-pyrrolidone) macromolecule in water has been studied in terms of the radius of gyration, atom-atom radial distribution functions and number of hydrogen bonds.