Confined intra-molecular clustering in orientated polyethylene after annealing

Deuterated polyethylene tracer molecules with small amount of branches (12 C2H5- branches per 1000 backbone carbon atoms) were blended with a hydrogenated polyethylene matrix to form a homogenous mixture. The conformational evolution of the deuterated chains in a stretched semi-cry stall me film was observed via online small angle neutron scattering measurements during annealing at high temperatures close to the melting point. Because the sample was annealed at a temperature closely below its melting point, the crystalline lamellae were only partially molten and the system could not fully relax. The global chain dimensions were preserved during annealing. Recrystallization of released polymeric chain segments allows for local phase separation thus driving the deuterated chain segments into the confining interlamellar amorphous layers giving rise to an interesting intra-molecular clustering effect of the long deuterated chain. This clustering is deduced from characteristic small angle neutron scattering patterns. The confined phase separation has its origin in primarily the small amount of the branches on the deuterated polymers which impede the crystallization of the deuterated chain segments.

Configuration-dependent diffusion can shift the kinetic transition state and barrier height of protein folding

We show that diffusion can play an important role in protein-folding kinetics. We explicitly calculate the diffusion coefficient of protein folding in a lattice model. We found that diffusion typically is configuration- or reaction coordinate-dependent. The diffusion coefficient is found to be decreasing with respect to the progression of folding toward the native state, which is caused by the collapse to a compact state constraining the configurational space for exploration. The configuration- or position-dependent diffusion coefficient has a significant contribution to the kinetics in addition to the thermodynamic free-energy barrier. It effectively changes (increases in this case) the kinetic barrier height as well as the position of the corresponding transition state and therefore modifies the folding kinetic rates as well as the kinetic routes. The resulting folding time, by considering both kinetic diffusion and the thermodynamic folding free-energy profile, thus is slower than the estimation from the thermodynamic free-energy barrier with constant diffusion but is consistent with the results from kinetic simulations. The configuration- or coordinate-dependent diffusion is especially important with respect to fast folding, when there is a small or no free-energy barrier and kinetics is controlled by diffusion.Including the configurational dependence will challenge the transition state theory of protein folding.

Separation of scandium, yttrium and lanthanum in high-performance centrifugal partition chromatography with S-octyl phenyloxy acetic acid

Separation of scandium(III), yttrium(III) and lanthanum(III) was performed by high-performance centrifugal partition chromatography (HPCPC) employing the stationary phase of S-octyl phenyloxy acetic acid (CA-12). The liquid-liquid extraction behavior of CA-12 for Sc(III), Y(III) and La(III), the acidity of aqueous phase, and the operation conditions of HPCPC were examined. The retention volume (V-R) increased with the order of Y(III), La(III) and Sc(III) accompanied with the elution of the mobile phase in different pH, which is lowered from 4.6 to 2.1.

The effect of pH difference between two phases on the partition of lysozyme in aqueous two-phase system

In the investigation of effect of KSCN on the partitioning of lysozyme in PEG2000/ammonium sulfate aqueous two-phase system, it was found that the KSCN could alter the pH difference between the two phases. and thus affect the partition of lysozyme. The relationship between partition coefficients of lysozyme and pH differences between two phases was discussed.

The effect of KSCN on the partition of proteins in polyethylene glycol/(NH4)(2)SO4 aqueous two-phase system

The effect of potassium thiocyanate on the partitioning of lysozyme and BSA in polyethylene glycol 2000/ammonium sulfate aqueous two-phase system has been investigated. As a result of the addition of potassium thiocyanate to the PEG/ammonium sulfate system, the PEG/mixed salts aqueous two-phase system was formed. It was found that the potassium thiocyanate could alter the pH difference between the two phases, and, thus, influence the partition coefficients of the differently charged proteins. The relationship between partition coefficient of the proteins and pH difference between two phases has been discussed. It was proposed that the pH difference between two phases could be employed as the measurement of electrostatic driving force for the partitioning of charged proteins in polyethylene glycol 2000/ammonium sulfate aqueous two-phase system.

Study on relationship between partition coefficient of compounds and topological indices

In this work, the A(m) indices and the molecular connectivity indices of fifty aromatic compounds have been calculated, and applied for studying on relationship between partition coefficient and structure of aromatic compounds. The results demonstrate that the property of compounds can be described better with revisionary A(m) indices.

Sea surface height and transport stream function of the South China Sea from a variable-grid global ocean circulation model

A fine-grid model (1/6degrees) covering the South China Sea (SCS), East China Sea and Japan/East Sea, which is embedded into a coarse-grid (3degrees) global model, was established to study the SCS circulation. In the present paper, we report the model-produced monthly and annual mean transport stream functions and sea surface heights(SSH) and their anomalies of the SCS. Comparison to the TOPEX/Poseidon data shows that the model-produced monthly sea surface height anomalies (SSHA) are in good agreement with altimeter measurements. Based on the results, the circulation of the SCS, especially the upper layer circulation, is discussed. In the surface layer, the western Philippine Sea water intrudes into the SCS through the Luzon Strait in autumn, winter and spring, but not in summer. However, as far as the whole water column is concerned, the water intrudes into the SCS through the Luzon Strait all the year round. This indicates that in summer the water still intrudes into the SCS in the subsurface and intermediate layers. The area near the northern continental slope of the SCS is dominated by a cyclonic circulation all the year round. The SCS Southern Anticyclonic Gyre, SE Vietnam Off-Shore Current in summertime and SCS Southern Cyclonic Gyre in wintertime are reproduced reasonably. The difference between the monthly averaged SSH and SSHA is significant, indicating the importance of the mean SSH in the SCS circulation.

Comparison of nonlinear and linear PCA on surface wind, surface height, and SST in the South China Sea

We compared nonlinear principal component analysis (NLPCA) with linear principal component analysis (LPCA) with the data of sea surface wind anomalies (SWA), surface height anomalies (SSHA), and sea surface temperature anomalies (SSTA), taken in the South China Sea (SCS) between 1993 and 2003. The SCS monthly data for SWA, SSHA and SSTA (i.e., the anomalies with climatological seasonal cycle removed) were pre-filtered by LPCA, with only three leading modes retained. The first three modes of SWA, SSHA, and SSTA of LPCA explained 86%, 71%, and 94% of the total variance in the original data, respectively. Thus, the three associated time coefficient functions (TCFs) were used as the input data for NLPCA network. The NLPCA was made based on feed-forward neural network models. Compared with classical linear PCA, the first NLPCA mode could explain more variance than linear PCA for the above data. The nonlinearity of SWA and SSHA were stronger in most areas of the SCS. The first mode of the NLPCA on the SWA and SSHA accounted for 67.26% of the variance versus 54.7%, and 60.24% versus 50.43%, respectively for the first LPCA mode. Conversely, the nonlinear SSTA, localized in the northern SCS and southern continental shelf region, resulted in little improvement in the explanation of the variance for the first NLPCA.

Statistical distribution of nonlinear random wave height

A statistical model of random wave is developed using Stokes wave theory of water wave dynamics. A new nonlinear probability distribution function of wave height is presented. The results indicate that wave steepness not only could be a parameter of the distribution function of wave height but also could reflect the degree of wave height distribution deviation from the Rayleigh distribution. The new wave height distribution overcomes the problem of Rayleigh distribution that the prediction of big wave is overestimated and the general wave is underestimated. The prediction of small probability wave height value of new distribution is also smaller than that of Rayleigh distribution. Wave height data taken from East China Normal University are used to verify the new distribution. The results indicate that the new distribution fits the measurements much better than the Rayleigh distribution.

Prediction of marine sediment corrosion by fuzzy clustering analysis

Along with the development of marine industries, especially marine petroleum exploitation, more and more pipelines are buried in the marine sediment. It is necessary and useful to know the corrosion environment and corrosiveness of marine sediment. In this paper, field corrosion environmental factors were investigated in Liaodong Bay marine sediment containing sulfate-reducing bacteria (SRB) and corrosion rate of steel in the partly sediment specimens were determined by the transplanting burying method. Based on the data, the fuzzy clustering analysis (FCA) was applied to evaluate and predict the corrosiveness of marine sediment. On that basis, the influence factors of corrosion damage were discussed.