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SB Lee

Publications and source records attributed to SB Lee.

18 recordsLinked to original sources
PubMed2000

Relative binding affinities of alkali metal cations to

The binding affinity and selectivity of a new ionophore, [1(8)]starand (1), toward alkali metal cations in methanol were examined through NMR titration experiments and free energy perturbation (FEP) and molecular dynamics simulations. The preference was determined to be K(+) > Rb(+) > Cs(+) > Na(+) >> Li(+) in both FEP simulations and NMR experiments. The FEP simulation results were able to predict the relative binding free energies with errors less than 0.13 kcal/mol, except for the case between Li(+) and Na(+). The cation selectivity was rationalized by analyzing the radial distribution functions of the M-O and M-C distances of free metal cations in methanol and those of metal-ionophore complexes in methanol.

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PubMed2000

Static and dynamic properties of the backbone network for the irreversible kinetic gelation model

We study by Monte Carlo simulations the fractal nature of the backbone network for the irreversible kinetic gelation model in both two and three dimensions. The fractal dimension of the backbone network generated at the gel point is measured by various methods, and results are found to be consistent with that of the standard percolation backbone. Our observation is different from the previous work in three dimensions, where a distinctly larger value was observed. We also measure the spectral dimension d(B)(s) and the fractal dimension d(B)(w) of random walks on a backbone, defined by, respectively, the probability of random walks returning to the starting point and the rms displacements after t time steps. Results are also found to be consistent with the corresponding percolation values. We therefore conclude that the backbone network of the kinetic gelation model exhibits the same static and dynamic properties as those of the standard percolation backbone.

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PubMed1998

Surface Properties of Fluorosilicone Copolymers and Their Surface Modification Effects on PVC Film.

The fluorosilicone copolymers were synthesized using a fluorine-containing monomer and silicone-containing monomers by free-radical random copolymerization, and their surface properties and surface modification ability were investigated. The fluorine-containing monomer used was perfluoroalkyl ethyl acrylate (FA), and the silicone-containing monomers used were 3-[tris(trimethylsilyloxy)silyl]propyl methacrylate (SiMA), vinyltrimethoxy silane (VTMS), and vinyltriethoxy silane (VTES). The surface free energies of the fluorosilicone copolymers prepared were estimated from the contact angle data measured by sessile-drop method. And, the surface free energies of poly(vinyl chloride) (PVC) films modified by the fluorosilicone copolymers were also analyzed using the contact angle data. The fluorosilicone copolymers exhibit the surface free energies of about 8-23 dyn/cm dependent on the molecular weight of the fluorosilicone copolymers. The surface free energies of the fluorosilicone copolymers decrease with increasing molecular weight in the range of 2,000-10,000 (Mw). Among the fluorosilicone copolymers prepared in this study, PFA-r-PSiMA was found to be the most effective as a surface modification agent for PVC film. The inherent surface free energy of PFA-r-PSiMA was estimated to be about 9.0 dyn/cm. The desirable molecular weight of PFA-r-PSiMA seems to be more than 4,000 (Mw). However, it is expected that the fluorosilicone copolymers having the molecular weight of much higher than 10,000 (Mw) may not be suitable as surface modification additives because their compatibility with other polymers will decrease with the molecular weight. The optimum concentration of PFA-r-PSiMA added to PVC film is about 1.0 wt.%. PFA-r-PSiMA is expectedto be an effective additive for surface modification of PVC films. Copyright 1998 Academic Press.

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