Search results for "Linear"
showing 10 items of 7165 documents
DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes
2017
In this work, we present scaled variants of the DLPNO-CCSD(T) method, dubbed as (LS)DLPNO-CCSD(T) and (NS)DLPNO-CCSD(T), to obtain accurate interaction energies in supramolecular complexes governed by noncovalent interactions. The novel scaled schemes are based on the linear combination of the DLPNO-CCSD(T) correlation energies calculated with the standard (LoosePNO and NormalPNO) and modified (Loose2PNO and Normal2PNO) DLPNO-CCSD(T) accuracy levels. The scaled DLPNO-CCSD(T) variants provide nearly TightPNO accuracy, which is essential for the quantification of weak noncovalent interactions, with a noticeable saving in computational cost. Importantly, the accuracy of the proposed schemes is…
Determination of molecular weights and Stokes' radii of non-denatured proteins by polyacrylamide gradient gel electrophoresis. 1. An equation relatin…
1982
Untreated and processed gel plates of polyacrylamide (PAA) gradient gels were cut into strips perpendicularly to their length, and the wet and dry matter of the sections was determined. In untreated gels the apparent dry matter, as well as the relative dry matter, are a linear function of the gel length. In processed gels, however, only the apparent gel concentration increases linearly with the gel length, whereas the relative dry matter increases linearly with the square root of the gel length. The %T (content in polyacrylamide) was calculated from the apparent dry matter. The gel gradients used were found to be linear with respect to %T. Six different calibration proteins were run and the…
Discriminative features of type I and type III secreted proteins from Gram-negative bacteria
2006
AbstractThe amino acid composition of sequences and structural attributes (α-helices, β-sheets) of C-and N-terminal fragments (50 amino acids) were compared to annotated (SWISS-PROT/ TrEMBL) type I (20 sequences) and type III (22 sequences) secreted proteins of Gram-negative bacteria.The discriminant analysis together with the stepwise forward and backward selection of variables revealed the frequencies of the residues Arg, Glu, Gly, Ile, Met, Pro, Ser, Tyr, Val as a set of strong (1-P < 0.001) predictor variables to discriminate between the sequences of type I and type III secreted proteins with a cross-validated accuracy of 98.6–100 %. The internal and external validity of discriminant…
Toward device applicable second order NLO polymer materials: definition of the chromophore figure of merit
2007
Maximal achieved second order non linear optical (NLO) efficiency of the PMMA based host – guest systems containing eight dimethylaminobenzylidene -1, 3 - indandione (DMABI) related chromophores have been analysed. Two contradicting sets of NLO chromophore figure of merit (FOM) equations were tested. One of them predicts that NLO efficiency of the poled polymer host -guest film is proportional to ground state dipole d33 ~ 1/μg, another to d33 ~ 1/μg. The best correlations for the maximal achieved nonlinearity were obtained with second set of FOM, especially if high ground state dipole (μg > 7D) chromofores are included in analysis.
Dynamics of Glassy Polymer Melts in Confined Geometry: A Monte Carlo Simulation
1996
Dynamic properties of a dense polymer melt confined between two hard walls are investigated over a wide range of temperatures by dynamic Monte Carlo simulation. The temperature interval ranges from the ordinary liquid to the strongly supercooled melt. The influence of temperature, density and confinement on the polymer dynamics is studied by various mean-square displacements, structural relaxation functions and quantities derived from them (relaxation times, apparent diffusion coefficients, monomer relaxation rates), yielding the following results: The motion of the monomers and polymers close to the walls is enhanced in parallel, but reduced in perpendicular direction. This dynamic anisotr…
Rapid evaluation of oxidised fatty acid concentration in virgin olive oil using Fourier-transform infrared spectroscopy and multiple linear regression
2011
Abstract Fourier-transform infrared spectroscopy (FTIR), followed by multivariate treatment of spectral data, was used to evaluate the oxidised fatty acid (OFA) concentration in virgin olive oil samples characterised by different oxidative status. The entire FTIR spectra (4000–700 cm−1) of oils were divided in 25 wavelength regions. The normalised absorbances of the peak areas within these regions were used as predictors. In order to predict the OFA concentration, multiple linear regression (MLR) models were performed. After a cube root transformation of data, an MLR model constructed using eight predictors was able to predict OFA concentration with an average error of 17%. The main wavelen…
GLASS TRANSITION IN THIN POLYMER FILMS: A MOLECULAR DYNAMICS STUDY
2002
A melt of nonentangled polymer chains confined between two smooth and purely repulsive walls is studied for various film thicknesses D and temperatures. The dynamics of the supercooled films is qualitatively identical to that of the bulk, but the walls lead to faster relaxation. To quantify this observation we analyze the data by the mode-coupling theory (MCT) of the glass transition. We find that the critical temperature of MCT, Tc(D), decreases with D and that T - Tc(D) is a relevant temperature scale. The static structure factor and dynamic correlation functions at intermediate times coincide with bulk behavior when compared to the same T - Tc(D).
Hybrid silicon on insulator/polymer electro-optical intensity modulator operating at 780 nm
2014
Currently inorganic materials prevail as the nonlinear active medium for light modulation in electro-optical (EO) device technology. A recent promising trend is to consider organic nonlinear optical materials for application in EO modulators due to their multiple advantages including low costs and high EO coefficients. In this paper, we proposed a new type of polymer EO modulator whose fabrication is compatible with the currently used silicon on insulator technology. Our numerical optimization of the proposed structure demonstrates that it is theoretically possible to achieve a half-wave voltage as low as 1.56 V for a 1 cm long modulator structure operating at 780 nm. Based on the results o…
Ion bombardment of polyethylene—influence of polymer structure
2007
Abstract Polyethylenes of various macromolecular and supermolecular structures were studied from the point of view of their susceptibility to an ion beam treatment. An influence of molecular weight (Mw), molecular weight distribution (Mw/Mn) and the degree of branching were compared within the set of low-density polyethylenes (LDPE) studied. An influence of the length of branches was compared between LDPE, linear low-density (LLDPE) and high-density (HDPE) polyethylenes. An influence of the degree of crystallinity and the morphology of a crystalline phase were compared for HDPE samples solidified under various thermal conditions and ultra-high molecular weight polyethylene (UHMWPE). Plate p…
Disentangling the Role of Chain Conformation on the Mechanics of Polymer Tethered Particle Materials
2019
[Image: see text] The linear elastic properties of isotropic materials of polymer tethered nanoparticles (NPs) are evaluated using noncontact Brillouin light spectroscopy. While the mechanical properties of dense brush materials follow predicted trends with NP composition, a surprising increase in elastic moduli is observed in the case of sparsely grafted particle systems at approximately equal NP filling ratio. Complementary molecular dynamics simulations reveal that the stiffening is caused by the coil-like conformations of the grafted chains, which lead to stronger polymer–polymer interactions compared to densely grafted NPs with short chains. Our results point to novel opportunities to …