Search results for "Length"
showing 10 items of 2188 documents
Monte-Carlo Simulation of 3-Dimensional Glassy Polymer Melts: Reptation Versus Single Monomer Dynamics
1995
A polymer melt is simulated at finite temperature by the Monte-Carlo method. We use a coarse-grained model for the polymer system, the bond-fluctuation model. Static properties of the melt can be obtained by generating configurations not with single-monomer- dynamics which moves individual monomers locally, but reptation-dynamics which allows collec- tive motion of the chains. This algorithm can produce equilibrated configurations much faster. It is demonstrated that static properties do not differ from those obtained by single-monomer- dynamics. Values of the radius of gyration, the mean square bond length and similar quantities for different temperatures and densities are presented.
Static and Dynamic Properties of Adsorbed Chains at Surfaces: Monte Carlo Simulation of a Bead-Spring Model
1996
The adsorption of flexible polymers from dilute solution in good solvents at attractive walls is studied by Monte Carlo simulation of a coarse-grained off-lattice model, varying chain length N and ...
Structural study of NaNdGa4S8, a luminescent material with low-concentration quenching
1988
Abstract Single-crystal X-ray diffraction analysis and optical investigations of NaNdGa 4 S 8 show that Nd 3+ ions are essentially distributed in two of the three square antiprismatic sites of a CaGa 2 S 4 -type lattice. The NdS 8 polyhedra are isolated (minimum NdNd distance: 6.07 A) so the interactions responsible for concentration quenching of the luminescence are considerably reduced
Bis[(trimethylsilyl)methyl]manganese: Structural Variations of Its Solvent-Free and TMEDA-, Pyridine-, and Dioxane-Complexed Forms
2009
First synthesized in 1976 and recently taking on a new significance as a key precursor to heterobimetallic alkali-metal-manganese(II) complexes, bis[(trimethylsilyl)methyl] manganese has been structurally characterized by X-ray crystallography. It forms a polymeric chain structure of formula [{Mn(CH2SiMe3)(2)}(infinity)], 1, in which distorted tetrahedral, spiro Mn atoms are linked together via mu(2)-bonding alkyl ligands. The structure is notable for displaying two distinct categories of Mn-C bond lengths with a mean size differential of 0.225 angstrom and for being the first fully crystallographically characterized polymeric manganese(II) dialkyl compound. Magnetic measurements of 1 indic…
Conformation of tert-butoxycarbonylglycyl-dehydroalanyl-glycine methyl ester in the crystalline state and calculated in the gas phase.
2006
tert-Butoxycarbonylglycyl-dehydroalanyl-glycine methyl ester (systematic name: methyl {2-[(tert-butoxycarbonylamino)acetamido]prop-2-enamido}acetate) (Boc0-Gly1-ΔAla2-Gly3-OMe), C13H21N3O6, has been structurally characterized by single-crystal X-ray diffraction and by density functional theory (DFT) calculations at the B3LYP/6–311+G** level. The peptide chain in both the solid-state and calculated structures adopts neither β nor γ turns. All amino acid residues in the tripeptide sequence are linked trans to each other. The bond lengths and valence angles of the amino acid units in the crystal structure and gas phase are comparable. However, the conformation of the third glycyl residue (…
Eye Cataract Simulation Using Polymer Dispersed Liquid Crystal Scattering Obstacles
2004
Polymer dispersed liquid crystals with electrically induced variations of light scattering extent similar to that of transparent PLZT ceramics are used for simulation of different development stages of eye cataract. Wavelength dependencies of scattering are determined in the visible spectral range, and human visual response looking through the scattering obstacle to the onset of various spatial frequency stimuli is determined psychophysically and electrophysiologically in order to find correlation between the scattering extent, visual acuity and visual evoked potential VEP chromatic characteristics.
Effective conjugation in conjugated polymers with strongly twisted backbones: A case study on fluorinated MEHPPV
2016
Conjugated polymers with strongly twisted backbones, such as MEHPPV with fluorinated vinylene units (F-MEHPPV), demand a redefinition of the all-important ‘effective conjugation length’ ECL, which we extract here by a facile graphical method. In MEHPPV (being essentially planar), the ECL coincides with the ‘maximum conducive chain length’ MCC and extends over about n ≈ 9 repetition units (RU). In F-MEHPPV, the MCC is similarly long with n ≈ 8, but the ECL localizes on just one RU. The strong twist in F-MEHPPV persists in the excited state, broadening the emission spectrum and quenching the fluorescence with reduced radiative and enhanced non-radiative rates.
Über Molekulargewichte und Molekulargewichtsverteilungen nativer Cellulosen
1954
Ziel der vorliegenden Arbeit ist die Bestimmung der Grose und der Grosenverteilung der im nativen Pflanzenmaterial vorliegenden glukosidischen Ketten der Cellulose. Zur Gewinnung dieser Ketten wird das Pflanzenmaterial einer Extraktion mit organischen Losungsmitteln und mit 2%iger Natronlauge unterworfen und anschliesend polymeranalog nitriert. Die einzelnen Schritte des praparativen Verfahrens werden im Hinblick auf ihre mogliche Abbauwirkung durch Variation samtlicher Versuchsbedingungen kontrolliert. Es wird gezeigt, das das angewandte Verfahren die ursprunglich vorhandene Kett enlange und Kettenlangenverteilung weitgehend unverandert last. Die Bestimmung des Polymerisationsgrades erfolg…
Absolute Configuration Determination of 2,3-Dihydro-1H,5H-pyrazolo[1,2-a]pyrazoles Using Chiroptical Methods at Different Wavelengths
2016
A correlation between the absolute configuration and chiroptical properties of nonracemic 1,6,7-trisubstituted 2,3-dihydro-1H,5H-pyrazolo[1,2-a]pyrazoles was studied. A series of 16 novel representatives were prepared by Cu-catalyzed [3 + 2] cycloadditions of racemic (Z)-2-benzylidene-5-oxopyrazolidin-2-ium-1-ides to tert-butyl (S)-(3-oxopent-4-yn-2-yl)carbamate, and their structures were determined by NMR, VCD, ECD, and X-ray diffraction. A clear correlation between the sign of specific rotation and configuration at position C(1) allows for easy determination of the absolute configuration of 1,6,7-trisubstituted 2,3-dihydro-1H,5H-pyrazolo[1,2-a]pyrazoles by ECD and NMR. While VCD, requirin…
Synthesis and Electronic Spectra of Substitutedp-Distyrylbenzenes for the Use in Light-Emitting Diodes
2000
The influence of substitution on the absorption and Luminescence spectra of oligo(phenylenevinylene)s has been studied using distyrylbenzene (DSB) as a model compound. The degree, character, and pattern of substitution was varied systematically, altering the electronic properties of the DSB, the wavelength of the emitted light could be tuned over a range of 100 nm. The syntheses of 6b—h were performed by twofold Wittig Horner-olefinations of bisphoshonates 1a, b with substituted benzaldehydes 2a—i, 6ivia Heck-reaction of the dibromosulfonylbenzene 3, 6k by Siegrist-reaction of 4 with N-phenylbenzaldimine and the Knoevenagel-reaction of benzyl cyanide with 5 led to 6l.