Materials Literature
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We report on the low-energy electron-induced production of aldehydes within thin solid films of tetrahydrofuran (THF) condensed on a solid Kr substrate. The aldehyde fragments, which remain trapped within the bulk of the THF film, are detected in situ via their 3,1(n-->pi*) and 3(pi-->pi*) electronic transitions and v…
The delta form of crystalline syndiotactic polystyrene is a clathrate molecular compound in which various aromatic molecules are encaged. We have investigated the size, shape, and connectivity of the molecular cavity in the crystal using a molecular dynamics simulation. The effects of the guest species on the cavity s…
The high polymeric carbohydrates in the cell walls, beside cellulose and pectin, are called hemicelluloses. The hydrolysates of the hemicellulosic wall fraction contain glucose, xylose, mannose, galactose, arabinose, fucose, glucuronic acid, and mannuronic acid, in various amounts or traces [1].
This chapter represents a summary review and an update of an earlier discussion of the phenomenology of cellulose, together with an overview of recent developments in the chemistry of cellulose. Rather than attempting to integrate
Dihydrolipoic acid (DHLA) capped gold nanoparticles (Au@DHLA) are characterized in solid and liquid states by sulfur K-edge XANES spectroscopy; it clearly shows that DHLA is anchored to gold thanks to both sulfur ends.
A classical electromagnetic calculation of the lifetime of an emitting electric dipole near a material slab is presented. The lifetime is deduced from the imaginary part of the electric field Green's tensor associated with the stratified medium. The method is applied not only to the well known case of metallic reflect…
We investigate a lattice-fluid model of water, defined on a three-dimensional body centered cubic lattice. Model molecules possess a tetrahedral symmetry, with four equivalent bonding arms, aiming to mimic the formation of hydrogen bonds. The model is similar to the one proposed by Roberts and Debenedetti [J. Chem. Ph…
Microstructural length scales are relatively large in typical soldered connections. The microstructure which is continuously evolving is known to have a strong influence on damage initiation and propagation. In order to make accurate lifetime predictions by numerical simulations, it is therefore necessary to take the…
The observed magnetoresistance of single crystalline Gd5Si2Ge2 is negative and strongly anisotropic. The absolute values measured along the [100] and [010] directions exceed those parallel to the [001] direction by more than 60%. First principles calculations demonstrate that a structural modification is responsible f…
The growth of nanocrystalline MoO3 islands on Au(111) using physical vapor deposition of Mo has been studied by scanning tunneling microscopy and low energy electron diffraction. The growth conditions affect the shape and distribution of the MoO3 nanostructures, providing a means of preparing materials with different…
Using cadium oxide (CdO) as the Cd precursor and tri-n-octylphosphine selenide (TOPSe) as the Se source, TOP-capped and TOP/tri-n-octylphosphine oxide (TOPO)-capped CdSe nanocrystals were synthesized without the use of an acid. The synthetic approach involved the addition of a TOPSe/TOP solution into a CdO/TOP solutio…
Heat, along with its destructive effects on enzymes and microorganisms, compared to other food preservation methods, has the added advantage of ensuring food safety and long preservation. However, the less specific effects of heat on food can also be very detrimental. Some heating processes can cause reductions in the nu…
Solid electrolytes with disordered structures may be crystalline or glassy. Their complex ionic conductivity displays a characteristic frequency dependence. Modelling the dynamics of the mobile ions, we have developed the MIGRATION concept, the acronym standing for MIsmatch Generated Relaxation for the Accommodation a…
The intimate mixture of a skeletal gold structure with ZrO2 nanoparticles obtained simply by oxidation of Au(0.5)Zr(0.5) alloy at room temperature turns out to be an efficient catalyst for the selective oxidation of CO in the presence of hydrogen.
While lattice kinetic Monte Carlo (KMC) methods provide insight into numerous complex physical systems governed by interatomic interactions, they are limited to relatively short length and time scales. Recently introduced coarse-grained Monte Carlo (CGMC) simulations can reach much larger length and time scales at con…
We present a detailed computer simulation study of the phase behavior of the Gay-Berne liquid crystal model with molecular anisotropy parameter kappa=4.4. According to previous investigations: (i) this model exhibits isotropic (I), smectic-A (Sm-A), and smectic-B (Sm-B) phases at low pressures, with an additional nema…
The viscoelastic properties of dendrimers of generation 1-4 are studied using nonequilibrium molecular dynamics. Flow properties of dendrimer melts under shear are compared to systems composed of linear chain polymers of the same molecular weight, and the influence of molecular architecture is discussed. Rheological m…
We present tunneling and rattling motions of an off-center guest atom in a cage referring to a clathrate crystal ${\mathrm{La}}_{3}{\mathrm{Pd}}_{20}{\mathrm{Ge}}_{6}$. The elastic constant ${C}_{44}$ of ${\mathrm{La}}_{3}{\mathrm{Pd}}_{20}{\mathrm{Ge}}_{6}$ shows a Debye-type dispersion of around $20\phantom{\rule{0.…
Using molecular graphics software, we designed numerous models of CnN3- (n=1-8). Geometry optimization and calculation on vibration frequency were carried out by the B3LYP density functional method. After comparison of structure stability, we found that the structures of ground-state CN3- and C2N3- are bent chains wit…
Using surface force balance measurements we have established that polystyrene chains bearing three zwitterionic groups have a higher end-group sticking energy than equivalent chains bearing a single zwitterionic group. In a good solvent, polystyrene chains end-functionalized with three zwitterionic groups form brushes…