Diffusion of Active Ingredients in Textiles

Most practical textile models are based on a two scale approach: a one-dimensional fiber model and a fabric model, see Fan et al. (Commun Comput Phys 4(4):929–948, 2008). No meso-level is used in between, i.e. the yarn scale is neglected in this setup. For dense textile substrates this seems appropriate as the yarns connect everywhere, but for loose fabrics or scrims this approach cannot be kept. Specifically when one is interested in tracking an active component released by the fibers, the yarn level plays an important role. This is because the saturation vapor pressure will influence the release rate from the fibers, and its value will vary over the yarn cross-section. Therefore, in this work we present a three step multiscale model: the active component is tracked in the fiber, the yarn, and finally at the fabric level. At the fiber level a one-dimensional reduction to a non-linear diffusion equation is performed, and solved on an as needed basis. At the yarn level both a two-dimensional or a one-dimensional model can be applied, and finally the yarn result is upscaled to the fabric level.     

Mature or emerging markets: Competitive duopoly investment decisions

We develop a competitive investment model wherein two competing firms consider investing into two projects targeting, separately, a mature and an emerging market. The returns firms obtain from investments into these markets are assumed to follow an S-shaped curve and depend on both firms’ actions. Considering symmetric environments (in terms of investment opportunities), we find that different forms of interactions may arise (e.g., Prisoner’s Dilemma and Game of Chicken) and outline corresponding strategies that offer higher returns by exploiting first-mover advantages, cooperation opportunities and aggressive choices. We also discuss the market conditions that can lead to these outcomes. Finally, considering non-symmetric environments, we show that a firm may be better off when its competitor’s budget increases.     

Vibrational spectroscopy of (SO4(2-)).(H2O)n clusters, n=1-5: harmonic and anharmonic calculations and experiment

The vibrational spectroscopy of (SO4(2-)).(H2O)n is studied by theoretical calculations for n=1-5, and the results are compared with experiments for n=3-5. The calculations use both ab initio MP2 and DFT/B3LYP potential energy surfaces. Both harmonic and anharmonic calculations are reported, the latter with the CC-VSCF method. The main findings are the following: (1) With one exception (H2O bending mode), the anharmonicity of the observed transitions, all in the experimental window of 540-1850 cm(-1), is negligible. The computed anharmonic coupling suggests that intramolecular vibrational redistribution does not play any role for the observed linewidths. (2) Comparison with experiment at the harmonic level of computed fundamental frequencies indicates that MP2 is significantly more accurate than DFT/B3LYP for these systems. (3) Strong anharmonic effects are, however, calculated for numerous transitions of these systems, which are outside the present observation window. These include fundamentals as well as combination modes. (4) Combination modes for the n=1 and n=2 clusters are computed. Several relatively strong combination transitions are predicted. These show strong anharmonic effects. (5) An interesting effect of the zero point energy (ZPE) on structure is found for (SO4(2-)).(H2O)(5): The global minimum of the potential energy corresponds to a C(s) structure, but with incorporation of ZPE the lowest energy structure is C2v, in accordance with experiment. (6) No stable structures were found for (OH-).(HSO4-).(H2O)n, for n相似文献   

Predicted stability and structure of (HXeCCH)n (n=2 or 4) clusters and of crystalline HXeCCH

Ab initio calculations predict the existence of the dimer and tetramer of HXeCCH. The interaction energies are -6.66 and -19.40 kcal mol-1 for the dimer and tetramer, respectively. For both complexes, larger blue shifts of the Xe-H stretching mode are found, while the Xe-C stretching modes are slightly redshifted. The stability and structure of HXeCCH crystals is predicted by density functional theory calculations with periodic boundary conditions. Strong electrostatic interactions are found between the monomers in the crystal. The results are first evidence for the existence of crystalline materials made of a novel class of noble gas molecules.     

Embedding nearly-spanning bounded degree trees

We derive a sufficient condition for a sparse graph G on n vertices to contain a copy of a tree T of maximum degree at most d on (1 − ε)n vertices, in terms of the expansion properties of G. As a result we show that for fixed d ≥ 2 and 0 < ε < 1, there exists a constant c = c(d, ε) such that a random graph G(n, c/n) contains almost surely a copy of every tree T on (1 − ε)n vertices with maximum degree at most d. We also prove that if an (n, D, λ)-graph G (i.e., a D-regular graph on n vertices all of whose eigenvalues, except the first one, are at most λ in their absolute values) has large enough spectral gap D/λ as a function of d and ε, then G has a copy of every tree T as above. Research supported in part by a USA-Israeli BSF grant, by NSF grant CCR-0324906, by a Wolfensohn fund and by the State of New Jersey. Research supported in part by USA-Israel BSF Grant 2002-133, and by grants 64/01 and 526/05 from the Israel Science Foundation. Research supported in part by NSF CAREER award DMS-0546523, NSF grant DMS-0355497, USA-Israeli BSF grant, and by an Alfred P. Sloan fellowship.     

Note making a <Emphasis Type="Italic">K</Emphasis><Subscript>4</Subscript>-free graph bipartite

We show that every K ₄-free graph G with n vertices can be made bipartite by deleting at most n ²/9 edges. Moreover, the only extremal graph which requires deletion of that many edges is a complete 3-partite graph with parts of size n/3. This proves an old conjecture of P. Erdős. Research supported in part by NSF CAREER award DMS-0546523, NSF grant DMS-0355497, USA-Israeli BSF grant, and by an Alfred P. Sloan fellowship.     

String kernels and high-quality data set for improved prediction of kinked helices in α-helical membrane proteins

The reasons for distortions from optimal α-helical geometry are widely unknown, but their influences on structural changes of proteins are significant. Hence, their prediction is a crucial problem in structural bioinformatics. For the particular case of kink prediction, we generated a data set of 132 membrane proteins containing 1014 manually labeled helices and examined the environment of kinks. Our sequence analysis confirms the great relevance of proline and reveals disproportionately high occurrences of glycine and serine at kink positions. The structural analysis shows significantly different solvent accessible surface area mean values for kinked and nonkinked helices. More important, we used this data set to validate string kernels for support vector machines as a new kink prediction method. Applying the new predictor, about 80% of all helices could be correctly predicted as kinked or nonkinked even when focusing on small helical fragments. The results exceed recently reported accuracies of alternative approaches and are a consequence of both the method and the data set.     

Raman spectra of long chain hydrocarbons: anharmonic calculations, experiment and implications for imaging of biomembranes

First-principles anharmonic vibrational calculations are carried out for the Raman spectrum of the C-H stretching bands in dodecane, and for the C-D bands in the deuterated molecule. The calculations use the Vibrational Self-Consistent Field (VSCF) algorithm. The results are compared with liquid-state experiments, after smoothing the isolated-molecule sharp-line computed spectra. Very good agreement between the computed and experimental results is found for the two systems. The combined theoretical and experimental results provide insights into the spectrum, elucidating the roles of symmetric and asymmetric CH(3) and CH(2) hydrogenic stretches. This is expected to be very useful for the interpretation of spectra of long-chain hydrocarbons. The results show that anharmonic effects on the spectrum are large. On the other hand, vibrational degeneracy effects seem to be rather modest at the resolution of the experiments. The degeneracy effects may have more pronounced manifestations in higher-resolution experiments. The results show that first-principles anharmonic vibrational calculations for hydrocarbons are feasible, in good agreement with experiment, opening the way for applications to many similar systems. The results may be useful for the analysis of CARS imaging of lipids, for which dodecane is a representative molecule. It is suggested that first-principles vibrational calculations may be useful also for CARS imaging of other systems.     

Diamine-catalyzed conjugate addition to acrylate derivatives

Diamines were found to promote catalytic conjugate addition of α-cyano active methine nucleophiles to various acrylate derivatives.