Applicability of polymer theories to the thermodynamics of proteins at the air/water interface: example of β-lactoglobulin

Knowledge of the equation of state of adsorbed or deposited layers of proteins at the air/water interface is of fundamental interest in the understanding of the surface activity of these molecules. Using scaling laws of current polymer theories, it has been shown that the equation of state of the interfacial layer in the semi-dilute regime should relate the surface pressure to the surface concentration through a power law. The exponent of this power law should reflect the quality of the solvent and the conformation of the adsorbed polypeptide chain. In the case of β-lactoglobulin layers, in the range of surface concentrations that should correspond to the semi-dilute regime, the relationship between surface pressure and surface concentration is expressed as a power law. The exponent of this power law is strongly influenced by the nature of the aqueous substrate and by the net charge of the protein molecule. The use of scaling laws gives a coherent view of the expansion of the polypeptide chain in the interfacial layer and of the relationship between surface concentration and surface pressure in the semi-dilute regime. This result favours a strong similarity between β-lactoglobulin and a polymer chain in the interfacial layer. It is concluded that current theories of polymer adsorption could be applied to interfacial protein layers.     

Anomalous behaviour in the SmA*–SmCA* pre‐transitional regime of a chiral swallow‐tailed antiferroelectric liquid crystal

The temperature‐ and electric field‐dependent dielectric relaxation and polarisation of a new chiral swallow tailed antiferroelectric liquid crystal, i.e. 1‐ethylpropyl (S)‐2‐{6‐[4‐(4′‐decyloxyphenyl)benzoyloxy]‐2‐naphthyl}propionate (abbreviated as EP10PBNP), were investigated. The electric field‐induced dielectric loss spectra of EP10PBNP revealed electroclinic and anomalous dielectric behaviour in the chiral smectic A (SmA*)–chiral antiferroelectric smectic C (SmC_A*) pre‐transitional regime. From an analysis of thermal hysteresis of the dielectric constant, electric field‐induced polarisation and dielectric loss spectra, the appearance of a ferrielectric‐like mesophase is observed followed by an unstable SmC_A* phase in the SmA*–SmC_A* pre‐transitional regime.     

Harmonic frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set

Scaling factors for obtaining fundamental vibrational frequencies from harmonic frequencies calculated at six of the most commonly used levels of theory have been determined from regression analysis for the polarized-valence triple-zeta (pVTZ) Sadlej electric property basis set. The Sadlej harmonic frequency scaling factors for first- and second-row molecules were derived from a comparison of a total of 900 individual vibrations for 111 molecules with available experimental frequencies. Overall, the best performers were the hybrid density functional theory (DFT) methods, Becke's three-parameter exchange functional with the Lee–Yang–Parr fit for the correlation functional (B3-LYP) and Becke's three-parameter exchange functional with Perdew and Wang's gradient-corrected correlation functional (B3-PW91). The uniform scaling factors for use with the Sadlej pVTZ basis set are 0.9066, 0.9946, 1.0047, 0.9726, 0.9674 and 0.9649 for Hartree–Fock, the Slater–Dirac exchange functional with the Vosko–Wilk–Nusair fit for the correlation functional (S-VWN), Becke's gradient-corrected exchange functional with the Lee–Yang–Parr fit for the correlation functional (B-LYP), B3-LYP, B3-PW91 and second-order M?ller–Plesset theory with frozen core (MP2(fc)), respectively. In addition to uniform frequency scaling factors, dual scaling factors were determined to improve the agreement between computed and observed frequencies. The scaling factors for the wavenumber regions below 1800 cm⁻¹ and above 1800 cm⁻¹ are 0.8981 and 0.9097, 1.0216 and 0.9857, 1.0352 and 0.9948, 0.9927 and 0.9659, 0.9873 and 0.9607, 0.9844 and 0.9584 for Hartree–Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2(fc), respectively. Hybrid DFT methods along with the Sadlej pVTZ basis set provides reliable theoretical vibrational spectra in a cost-effective manner. Received: 22 May 2000 / Accepted: 30 August 2000 / Published online: 28 February 2001     

Interspecific allometry of bone dimensions: A review of the theoretical models

A fascinating problem in biological scaling is the variation of long-bone length (or diameter) Y with body mass M in mammals, birds, and other vertebrates. It turns out that Y and M are related by a power law, namely Y=Y₀M^b, where Y₀ is a constant and b is the so-called allometric exponent. The origin of these power laws is still unclear because, in general, biological laws do not follow from physical ones in a simple manner.Here we make a historical review of this subject, summarizing the main experimental papers as well as discussing the main theoretical proposals. Long-bone allometry seems to be determined by the need to resist the particular loads applied to each bone in each taxon. Experimental measurements of in vivo stresses have found that mammalian long bones are subjected mainly to compression and bending, while avian wing-bones and reptilian limb-bones suffer a high degree of torsion. A recent model, based on the hypothesis that mammalian long-bone allometry is determined by compressive and bending loads, was able elucidate several aspects of mammalian limb-bone scaling. However, an explanation for avian and reptilian long-bone allometry is still missing.     

A New Deep Dual Temporal Domain Adaptation Method for Online Detection of Bearings Early Fault

With the quick development of sensor technology in recent years, online detection of early fault without system halt has received much attention in the field of bearing prognostics and health management. While lacking representative samples of the online data, one can try to adapt the previously-learned detection rule to the online detection task instead of training a new rule merely using online data. As one may come across a change of the data distribution between offline and online working conditions, it is challenging to utilize the data from different working conditions to improve detection accuracy and robustness. To solve this problem, a new online detection method of bearing early fault is proposed in this paper based on deep transfer learning. The proposed method contains an offline stage and an online stage. In the offline stage, a new state assessment method is proposed to determine the period of the normal state and the degradation state for whole-life degradation sequences. Moreover, a new deep dual temporal domain adaptation (DTDA) model is proposed. By adopting a dual adaptation strategy on the time convolutional network and domain adversarial neural network, the DTDA model can effectively extract domain-invariant temporal feature representation. In the online stage, each sequentially-arrived data batch is directly fed into the trained DTDA model to recognize whether an early fault occurs. Furthermore, a health indicator of target bearing is also built based on the DTDA features to intuitively evaluate the detection results. Experiments are conducted on the IEEE Prognostics and Health Management (PHM) Challenge 2012 bearing dataset. The results show that, compared with nine state-of-the-art fault detection and diagnosis methods, the proposed method can get an earlier detection location and lower false alarm rate.     

一维金属光栅的光学反射吸收

利用RCWA(rigid coupled-wave analysis)方法研究了一维金属光栅的反射特性,考察了 瑞利反常、表面等离激元驻波共振和几何共振三种共振吸收机理,分析了这三种机理的相互作用,如表面等离激元驻波共振和几何共振可以形成混合模式. 在反射式复合金属光栅中,确认了第四种共振形式,即相位共振. 数值计算表明相位共振对光学吸收的影响有两种形式: 当光栅周期大于一个波长时,相位共振导致尖锐的吸收峰,峰位在几何共振吸收峰一侧;当光栅周期小于一个波长时,相位共振导致混合模式的共振吸收峰发生劈裂. 对一维金属光栅反射特性的研究增加了对金属光栅共振吸收模式及其相互作用的认识. 关键词： 一维金属光栅 瑞利反常 表面等离激元 相位共振     

Paper coatings with multi-scale roughness evaluated at different sampling sizes

Papers have a complex hierarchical structure and the end-user functionalities such as hydrophobicity are controlled by a finishing layer. The application of an organic nanoparticle coating and drying of the aqueous dispersion results in an unique surface morphology with microscale domains that are internally patterned with nanoparticles. Better understanding of the multi-scale surface roughness patterns is obtained by monitoring the topography with non-contact profilometry (NCP) and atomic force microscopy (AFM) at different sampling areas ranging from 2000 μm × 2000 μm to 0.5 μm × 0.5 μm. The statistical roughness parameters are uniquely related to each other over the different measuring techniques and sampling sizes, as they are purely statistically determined. However, they cannot be directly extrapolated over the different sampling areas as they represent transitions at the nano-, micro-to-nano and microscale level. Therefore, the spatial roughness parameters including the correlation length and the specific frequency bandwidth should be taken into account for each measurement, which both allow for direct correlation of roughness data at different sampling sizes.     

The impact of competing time delays in coupled stochastic systems

We study the impact of competing time delays in coupled stochastic synchronization and coordination problems. We consider two types of delays: transmission delays between interacting elements and processing, cognitive, or execution delays at each element. We establish the scaling theory for the phase boundary of synchronization and for the steady-state fluctuations in the synchronizable regime. Further, we provide the asymptotic behavior near the boundary of the synchronizable regime. Our results also imply the potential for optimization and trade-offs in synchronization problems with time delays.     

Scaling characteristics of ocean wave height time series

Fluctuations in the significant wave height can be quantified by using scaling statistics. In this paper, the scaling properties of the significant wave height were explored by using a large data set of hourly series from 25 monitoring stations located off the west coast of the US. Detrended fluctuation analysis (DFA) was used to investigate the scaling properties of the series. DFA is a robust technique that can be used to detect long-range correlations in nonstationary time series. The significant wave height data was analyzed by using scales from hourly to monthly. It was found that a common scaling behavior can be observed for all stations. A breakpoint in the scaling region around 4-5 days was apparent. Spectral analysis confirms this result. This breakpoint divided the scaling region into two distinct parts. The first part was for finer scales (up to 4 days) which exhibited Brown noise characteristics, while the second one showed 1/f noise behavior at coarser scales (5 days to 1 month). The first order and the second order DFA (DFA1 and DFA2) were used to check the effect of seasonality. It was found that there were no differences between DFA1 and DFA2 results, indicating that there is no effect of trends in the wave height time series. The resulting scaling coefficients range from 0.696 to 0.890 indicating that the wave height exhibits long-term persistence. There were no coherent spatial variations in the scaling coefficients.