Synchrotron X-ray microtomography has been utilized for the in situ observation of fatigue crack opening/closure during load cycles. High-resolution phase contrast imaging technique has enabled the reconstruction of clear crack images together with…
Papers in Cement
Cement papers in Materials Science, A
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We present calculations for the nonbonded interactions in the dimeric complexes: methane dimer, ammonia dimer, water dimer, H2O(NH3), CH4(NH3), and (FHF)- as a function of theory level (HF, DFT(B3LYP), MP2, LMP2, MP3, MP4, CCSD(T), and others) and…
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The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule 4-methyl-2-oxetanone are calculated ab initio. Harmonic force fields are obtained using density functional theory (DFT), MP2…
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The interpretation of diffraction and spectroscopic data on clay minerals can be facilitated by first-principles quantum mechanical simulations based on density functional theory (DFT), which now has achieved sufficient accuracy to predict…
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Advances in materials science and molecular biology followed rapidly from the ability to characterize atomic structure using single crystals. Structure determination is more difficult if single crystals are not available. Many complex inorganic…
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The structure and dynamics of a monomolecular water layer on the octahedral and tetrahedral surfaces of the kaolinite layer have been investigated using short-time ab initio molecular dynamics. The arrangement and the structure of the water layer…
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It is generally believed that the hydrolysis of Si-O-Si or Si-O-Al bonds is the key step in the dissolution processes of most silicates and aluminosilicates. High level ab initio molecular orbital calculations have been carried out to investigate…
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The species ZnO and ZnO(+/-) have been studied by variational multireference and coupled-cluster RCCSD(T) methods employing augmented basis sets of quintuple cardinality. Full potential energy curves are reported for 13, 10, and 2 bound states of…
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To understand the complex mechanisms of reaction, solvation, and diffusion that determine the chemistry of silica in solution, it is necessary to study first the silicate clusters that participate in these processes. We have investigated, by ab…
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We report density functional calculations on the energies and conformations of complex silica-based clusters, after our analysis of the simpler clusters reported in part I. We report calculated structures, charge distributions, and energies of the…
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An ab initio restricted Hartree-Fock calculation utilising the standard 6-31G basis set was used to calculate total energies after PM3 calculations of energy-optimised geometries for the five-membered alumino-silicate framework rings cluster for a…
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A new complete, representative model for the hydroxylated surface of amorphous silica is presented and characterized by means of periodic DFT calculations. This model accounts for the experimentally encountered ring size distribution, Si-O-Si and…
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Biomaterial pieces with osteogenic properties, suitable for use in the treatment of bone defects, were synthesized. The materials, which avoid bone infections, are exclusively composed of gentamicin sulfate and bioactive SiO2-CaO-P2O5 sol-gel glass…
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To produce an osteogenic and bacteriocidal biomaterial for the treatment of infected nonunions or bone defects, a synthetic degradable block copolymer of poly-D,L-lactic acid segments with randomly inserted p-dioxanone and polyethylene glycol…
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We evaluated the effects of resorption cavities on cancellous bone strength using computational methods. Adding cavities to cancellous bone caused reductions in strength and stiffness that were greater than expected from the associated changes in…
Papers in associated sub-disciplines
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