The method utilized in Paper I @J. Chem. Phys. 112, 1413 ~2000!# for treating the density matrix equation for a two-spin system in the presence of the dipolar interaction that is randomly modulated by translational diffusion, is extended to a many-body system of identical spins of 1/2. Generalized cumulant expansions are used, which allow one to take full advantage of the statistical independen...

We quantified the Manning free (uncondensed) counterions fraction θ for dilute aqueous solutions of rodlike polyions: 150 bp DNA fragments, in the presence of a very low concentration of monovalent salt c(salt)<0.05 mM. Conductivity measurements of these solutions for DNA base pair concentration range 0.015≤c≤8 mM were complemented by fluorescence correlation spectroscopy (FCS) measurements of ...

Despite numerous molecular simulation studies on diffusion of small molecules through nanoporous films and on surfaces, most simulations have been limited to equilibrium conditions and relatively short time and length scales. Currently, there is a lack of a suitable computational framework which links molecular scale information with diffusion over larger scales. Here we employ a recently deriv...

We demonstrate automated generation of diffusion databases from high-throughput density functional theory (DFT) calculations. A total of more than 230 dilute solute diffusion systems in Mg, Al, Cu, Ni, Pd, and Pt host lattices have been determined using multi-frequency diffusion models. We apply a correction method for solute diffusion in alloys using experimental and simulated values of host s...

The value of the mutual diffusion coefficient DV of two acrylic monomers is determined with nuclear microprobe measurements on a set of polymer films. These films have been prepared by allowing the monomers to diffuse into each other for a certain time and subsequently applying fast ultraviolet photo-polymerization, which freezes the concentration profile. The monomer diffusion profiles are stu...