Study of the Molecular Mobility in Polymers with the Thermally Stimulated Recovery Technique—A Review

Thermally stimulated recovery (TSR) is a non‐conventional mechanical spectroscopy technique that allows to analyse in detail the relaxation processes of polymeric systems in the low frequency region. This work reviews the main aspects and potentialities of this technique. The different kinds of TSR experiments that can be performed, global and thermal sampling (TS) experiments, are described and illustrated with several examples. Also, the different methods for the determination of the thermokinetic parameters (activation energy and pre‐exponential factor) of the thermal sampling (TS) procedure are explained and compared. In this context, the compensation phenomenon, which always appears in TSR results when the studies are performed in the glass transition region of a given system, is discussed. Examples of the application of this technique to different polymeric systems during the last 20 years are provided. An emphasis will be made on the analysis of the effect of crystallinity degree and crosslink density on the TSR response. A comparison between the results (characteristic times and activation energies) obtained by different techniques, namely TSR, dynamic mechanical analysis (DMA), and differential scanning calorimetry (DSC), is made.     

自动化势能面搜索方法新进展

本文简要介绍了势能面搜索的两个主要问题,即过渡态搜索和全局势能面搜索,并针对这两个问题介绍了本研究组最近发展的3种方法,即限制最小化双子算法、偏置势函数辅助限制性最小化双子算法以及势能面随机行走方法．这3种方法均只需计算一阶梯度,能够用于快速自动化的搜索过渡态以及势能面．通过几个典型例子分别说明了3种方法的特点及优势．     

Long‐time behavior of a nonlinear viscoelastic beam equation with past history

This paper is concerned with the existence of a global attractor for the nonlinear viscoelastic beam equation with past history memory where g(u_t) is a damping like | u_t | ^ru_t and f(u) is a source term like | u | ^αu ? | u | ^βu, by considering 0 ≤ β < α and r > 0. Copyright © 2014 John Wiley & Sons, Ltd.     

On global stability of an HIV pathogenesis model with cure rate

In this paper, applying both Lyapunov function techniques and monotone iterative techniques, we establish new sufficient conditions under which the infected equilibrium of an HIV pathogenesis model with cure rate is globally asymptotically stable. By giving an explicit expression for eventual lower bound of the concentration of susceptible CD4⁺ T cells, we establish an affirmative partial answer to the numerical simulations investigated in the recent paper [Liu, Wang, Hu and Ma, Global stability of an HIV pathogenesis model with cure rate, Nonlinear Analysis RWA (2011) 12 : 2947–2961]. Our monotone iterative techniques are applicable for the small and large growth rate in logistic functions for the proliferation rate of healthy and infected CD4⁺ T cells. Copyright © 2014 John Wiley & Sons, Ltd.     

非线性互补约束规划问题的一个新的QP-free算法

本文研究了非线性互补约束均衡问题.利用互补函数以及光滑近似法,把非线性互补约束均衡问题转化为一个光滑非线性规划问题,得到了超线性收敛速度,数值实验结果表明本文提出的算法是可行的.     

The READY program: Building a global potential energy surface and reactive dynamic simulations for the hydrogen combustion

READY (REActive DYnamics) is a program for studying reactive dynamic systems using a global potential energy surface (PES) built from previously existing PESs corresponding to each of the most important elementary reactions present in the system. We present an application to the combustion dynamics of a mixture of hydrogen and oxygen using accurate PESs for all the systems involving up to four oxygen and hydrogen atoms. Results at the temperature of 4000 K and pressure of 2 atm are presented and compared with model based on rate constants. Drawbacks and advantages of this approach are discussed and future directions of research are pointed out. © 2014 Wiley Periodicals, Inc.     

Linear Group 13 E≡E Triple Bonds in E2Li62+

The triply bonded heavier main-group compounds have a textbook trans-bent geometry, in contrast to a familiar linear form found for the lightest analogues. Strikingly, the unexpected linear group 13 E≡E triple bonds were herein found in the D_4h-symmetry E₂Li₆²⁺ clusters, and they possess a large barrier (>18.0 kcal/mol) towards the dissociation of Li⁺. The perfectly surrounded Li₄ motifs and two linear coordinated Li atoms strongly suppress the increasing nonbonded electron density of heavier E atoms, making two degenerate π bonds and one multi-center σ bond in linear heavier main-group triple bonds. The surrounding Li₆ motifs not only creates an effective electronic structure to form a linear E≡E triple bond, but the resulting electrostatic interactions account for the highly stable global E₂Li₆²⁺ clusters.     

Database-assisted global metabolomics profiling of pleural effusion induced by tuberculosis and malignancy

Database-assisted global metabolomics has received growing attention due to its capability for unbiased identification of metabolites in various biological samples. Herein, we established a mass spectrometry (MS)-based database-assisted global metabolomics method and investigated metabolic distance between pleural effusion induced by tuberculosis and malignancy, which are difficult to be distinguished due to their similar clinical symptoms. The present method utilized a liquid chromatography (LC) system coupled with high resolution mass spectrometry (MS) working on full scan and data dependent mode for data acquisition. Unbiased identification of metabolites was performed through mass spectral searching and then confirmed by using authentic standards. As a result, a total of 194 endogenous metabolites were identified and 33 metabolites were found to be differentiated between tuberculous and malignant pleural effusions. These metabolites involved in tryptophan catabolism, bile acid biosynthesis, and β-oxidation of fatty acids, provided non-invasive biomarkers for differentiation of the pleural effusion samples with high sensitivity and specificity.