The impact of the size of acetylated cyclodextrin on the stability of amorphous metronidazole.

Modified oligosaccharides with cyclic topology seem to be promising excipients for the preparation of Amorphous Solid Dispersions (ASDs), especially with those Active Pharmaceutical Ingredients (APIs), which have a strong crystallization tendency from the amorphous/glassy state. Herein, the usefulness of two acetylated cyclodextrins (ac-α-CD and ac-β-CD) with various molecular weights (M) as stabilizers for the supercooled metronidazole (Met) has been discussed. X-ray diffraction (XRD) studies carried out on Met-acCDs mixtures (prepared in molar ratios from 1:2 to 5:1) showed that the system with ac-α-CD containing the highest amount of API (5:1 m/m) crystallizes immediately after preparation, whereas all Met-ac-β-CD ASDs remain stable.

Atomistic origin of nano-silver paracrystalline structure: molecular dynamics and x-ray diffraction studies.

Classical molecular dynamics (MD) and x-ray diffraction (XRD) have been used to establish the origin of the paracrystalline structure of silver nanoparticles at the atomic scale. Models based on the face-centred cubic structure have been computer generated and their atomic arrangements have been optimized by the MD with the embedded-atom model (EAM) potential and its modified version (MEAM). The simulation results are compared with the experimental XRD data in reciprocal and real spaces, i.

The atomic scale structure of CXV carbon: wide-angle x-ray scattering and modeling studies.

The disordered structure of commercially available CXV activated carbon produced from finely powdered wood-based carbon has been studied using the wide-angle x-ray scattering technique, molecular dynamics and density functional theory simulations. The x-ray scattering data has been converted to the real space representation in the form of the pair correlation function via the Fourier transform. Geometry optimizations using classical molecular dynamics based on the reactive empirical bond order potential and density functional theory at the B3LYP/6-31g* level have been performed to generate nanoscale models of CXV carbon consistent with the experimental data.

Structural modeling of dahlia-type single-walled carbon nanohorn aggregates by molecular dynamics.

The structure of dahlia-type single-walled carbon nanohorn aggregates has been modeled by classical molecular dynamics simulations, and the validity of the model has been verified by neutron diffraction. Computer-generated models consisted of an outer part formed from single-walled carbon nanohorns with diameters of 20-50 Å and a length of 400 Å and an inner turbostratic graphite-like core with a diameter of 130 Å. The diffracted intensity and the pair correlation function computed for such a constructed model are in good agreement with the neutron diffraction experimental data.

Graphene-like structure of activated anthracites.

The structure of a series of activated carbons prepared from anthracite by chemical activation has been studied using wide-angle x-ray scattering, molecular dynamics and Raman spectroscopy. The BET surface areas of the investigated samples are in the range 1500-3430 m(2) g(-1) and the average pore sizes vary from 0.75 to 1.

Application of molecular dynamics simulations for structural studies of carbon nanotubes.

Molecular dynamics studies based on the Brenner-Tersoff second-generation reactive empirical bond order potential and the Lennard-Jones carbon-carbon potential for intra- and inter-layer interactions have been performed for carbon nanotubes. These potentials reproduce reasonably the carbon-carbon distances and inter-layer spacing. The structure factors and the reduced radial distribution functions computed from the cartesian coordinates, resulting from energy minimisation and molecular dynamics simulations at 2 K and 300 K have been obtained for two models of two- and five-wall carbon nanotubes containing defects in the form of five and seven membered carbon rings.

Comment on "MMM1D: A method for calculating electrostatic interactions in one-dimensional periodic geometries" [J. Chem. Phys. 123, 144103 (2005)].

This comment gives an alternative derivation of the MMM1D method reported by Arnold and Holm [J. Chem. Phys.

Three-dimensional Ewald method with correction term for a system periodic in one direction.

A three-dimensional Ewald summation formula with a shape-dependent correction term for Coulomb interactions in systems with one-dimensional periodicity is derived. Test molecular dynamics simulations of acetone molecules in cylindrical silica pores show that the formula is efficient only when size of the system in a plane perpendicular to the periodicity direction is small in comparison with the periodicity length.