Molecular dynamics simulations and fluorescence anisotropy decay measurements are used to investigate the rotational diffusion of anthracene in two organic solvents—cyclohexane and 2-propanol—at several temperatures. Molecular dynamics simulations of 1 ns length were performed for anthracene in cyclohexane ~at 280, 296, and 310 K! and in 2-propanol ~at 296 K!. The calculated time constants for ...

Magnetic resonance imaging was used to study the diffusion of a water solution of hydrochloric acid (HCl) and sodium hydrochloride (NaOH) into hydroxypropylmethyl cellulose matrices. Polymer in the form of a cylinder was hydrated in a water solvent of pH = 2, 7, and 12 at 37◦C and monitored at equal intervals with a 300 MHz Bruker AVANCE. The spatially resolved spin–spin relaxations times and s...

Polymer dissolution was described by chain reptation incorporated into penetrant transport. The penetrant concentration field was divided into three regimes which delineate three different transport processes. Solvent penetration through the polymer was modeled to occur as a consequence of a diffusional flux and an osmotic pressure contribution. Species momentum balances were written that coupl...

The connection between diffusion and solvent exchanges between first and second solvation shells is studied by means of molecular dynamics simulations and analytic calculations, with detailed illustrations for water exchange for the Li(+) and Na(+) ions, and for liquid argon. First, two methods are proposed which allow, by means of simulation, to extract the quantitative speed-up in diffusion i...

Transportation of amino acids throughout the body is an essential mechanism to support life processes. phenomena such as diffusion, viscosity, etc., in aqueous medium are useful understand their inter- and intra-molecular interactions. In this work, we performed classical molecular dynamics simulation study transportation properties γ-aminobutyric acid (GABA) environment. Self-diffusion coeffic...

Reaction-diffusion systems are mathematical models that describe how the concentrations of substances distributed in space change under the influence of local chemical reactions, and diffusion which causes the substances to spread out in space. The classical representation of a reaction-diffusion system is given by semi-linear parabolic partial differential equations, whose solution predicts ho...

The classical STD NMR protocol to monitor solvent interactions in gels is strongly dependent on gelator and concentrations does not report the degree of structuration at particle/solvent interface. We hypothesised that, for suspensions large particles, could be characterised by when taking into account particle-to-solvent 1 H– H spin diffusion transfer using 1D equation. have carried out a syst...

In this quasielastic neutron scattering (QENS) study we have investigated the relation between protein and solvent dynamics. Myoglobin in different water:glycerol mixtures has been studied in the temperature range of 260-320 K. In order to distinguish between solvent and protein dynamics we have measured protonated as well as partly deuterated samples. As commonly observed for bulk as well as f...

We have investigated diffusion and hopping processes in a cluster crystal formed from mesoscopic, ultrasoft particles. In contrast to previous contributions we have explicitly included in our investigations the microscopic solvent by using a simulation scheme that takes the induced hydrodynamic interactions into account as faithfully as possible. In our investigations we first focused on the pr...

The four first generations of dendrigraft poly-L-lysine have been studied in dimethylformamide (aprotic solvent) and in 0.2 M NaCl aqueous solutions by isothermal translation diffusion, H NMR and viscometry methods. The relationships between diffusion coefficient, intrinsic viscosity and molar mass have been determined for dendrigraft poly-L-lysines, and the scaling index values have been compa...