北海航道班轮运输排班模型的构建与求解

首先,以拟开通的大连港至鹿特丹港北海航道班轮航线为研究对象,以油耗和运营成本最小化为优化目标,将官方已有记载的北海航道通过的货船航速数据输入Eureqa软件,得到航行最高速度f(x)与进入北海航道时间t的拟合度最好的函数公式.在此基础上,构建了北海航道班轮运输排班的数学模型;其次,在仿真实例分析中,选用了5000TEU的集装箱船作为计算参数,将捕食搜索算法运用到数学模型求解之中,并且运用MATLAB软件进行求解,在最快航速受限的前提下,得到单艘班轮最佳往返时间和相同型号班轮的最低配置数目以及在服务周期内班轮公司所要付出的最低运营成本;最后,通过比较研究,得出结论是:最快航速的提高,对于降低北海航线班轮运输的运营成本将起较大作用.     

Recent progress in nanomaterial-enhanced fluorescence polarization/anisotropy sensors

As a promising signaling transduction approach, fluorescence polarization (FP)/fluorescence anisotropy (FA), provides a powerful quantitative tool for the rotational motion of fluorescently labeled molecules in chemical or biological homogeneous systems. Unlike fluorescence intensity, FP/FA is almost independent the concentration or quantum of fluorophores, but they are highly dependent on the size or molecular weight of the molecules or materials attached to fluorophores. Recently, significant progress in FP/FA was made, due to the introduction of some nanomaterials as FP/FA enhancers. The detection sensitivity is thus greatly improved by using nanomaterials as FP/FA enhancers, and nanomaterial-based FP/FA is currently used successfully in immunoassay, and analysis of protein, nucleic acid, small molecule and metal ion. Nanomaterial-based FP/FA provides a new kind of strategy to design fluorescent sensors and establishes innovative analytical methods. In this review, we summarize the scientific publications in the field of FP/FA sensor in recent five years, and first introduce the recent progress of FP/FA sensor based on nanomaterial. Subsequently, the various analytical applications of FP/FA based on nanomaterial are discussed. Finally, we provide perspectives on the current challenges and future prospects in this promising field.     

Spin polarization and temperature dependence of electron effective mass in quantum wires

The electron effective mass in GaAs quantum wires has been estimated by using a full dynamical random-phase approximation to examine its properties versus spin polarization, temperature, and carrier density. A decrease of mass with spin polarization is seen. The minority mass increases with the polarization while the majority mass decreases and this behaviour is seen for all densities. A maximal enhancement of mass at moderate temperature around 25 K is also presented. These calculations show a qualitative consistence with results in two-dimensional systems and help to control the electronic transport in quantum wires.     

A polarizable ellipsoidal force field for halogen bonds

The anisotropic effects and short‐range quantum effects are essential characters in the formation of halogen bonds. Since there are an array of applications of halogen bonds and much difficulty in modeling them in classical force fields, the current research reports solely the polarizable ellipsoidal force field (PEff) for halogen bonds. The anisotropic charge distribution was represented with the combination of a negative charged sphere and a positively charged ellipsoid. The polarization energy was incorporated by the induced dipole model. The resulting force field is “physically motivated,” which includes separate, explicit terms to account for the electrostatic, repulsion/dispersion, and polarization interaction. Furthermore, it is largely compatible with existing, standard simulation packages. The fitted parameters are transferable and compatible with the general AMBER force field. This PEff model could correctly reproduces the potential energy surface of halogen bonds at MP2 level. Finally, the prediction of the halogen bond properties of human Cathepsin L (hcatL) has been found to be in excellent qualitative agreement with the cocrystal structures. © 2013 Wiley Periodicals, Inc.     

A Novel Approach to All-Optical Generation of Ultra-Wideband Signals

Abstract

The generation of ultra-wideband signals in the optical domain is highly desirable for ultra-wideband-over-fiber systems, which has recently become a topic of interest. In this article, a novel and simple approach to achieve all-optical generation of ultra-wideband signals is proposed, which is based on delaying and superimposing optical Gaussian pulses with opposite polarities. The proposed system is capable of generating both ultra-wideband monocycle and doublet pulses, and the polarity of the generated ultra-wideband monocycle pulses can be fast-switched to implement pulse polarity modulation with the required bit pattern. A model to describe the proposed system is developed, and the generation of ultra-wideband signals is demonstrated with simulations and a proof-of-concept experiment.     

Spin–Orbit Charge-Transfer Intersystem Crossing (ISC) in Compact Electron Donor–Acceptor Dyads: ISC Mechanism and Application as Novel and Potent Photodynamic Therapy Reagents

Spin–orbit charge-transfer intersystem crossing (SOCT-ISC) is useful for the preparation of heavy atom-free triplet photosensitisers (PSs). Herein, a series of perylene-Bodipy compact electron donor/acceptor dyads showing efficient SOCT-ISC is prepared. The photophysical properties of the dyads were studied with steady-state and time-resolved spectroscopies. Efficient triplet state formation (quantum yield Φ_T=60 %) was observed, with a triplet state lifetime (τ_T=436 μs) much longer than that accessed with the conventional heavy atom effect (τ_T=62 μs). The SOCT-ISC mechanism was unambiguously confirmed by direct excitation of the charge transfer (CT) absorption band by using nanosecond transient absorption spectroscopy and time-resolved electron paramagnetic resonance (TREPR) spectroscopy. The factors affecting the SOCT-ISC efficiency include the geometry, the potential energy surface of the torsion, the spin density for the atoms of the linker, solvent polarity, and the energy matching of the ¹CT/³LE states. Remarkably, these heavy atom-free triplet PSs were demonstrated as a new type of efficient photodynamic therapy (PDT) reagents (phototoxicity, EC₅₀=75 nm ), with a negligible dark toxicity (EC₅₀=78.1 μm ) compared with the conventional heavy atom PSs (dark toxicity, EC₅₀=6.0 μm, light toxicity, EC₅₀=4.0 nm ). This study provides in-depth understanding of the SOCT-ISC, unveils the design principles of triplet PSs based on SOCT-ISC, and underlines their application as a new generation of potent PDT reagents.     

Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of 13C-13C dipolar couplings

Structure determination of functional organic compounds remains a formidable challenge when the sample exists as a powder. Nuclear magnetic resonance crystallography approaches based on the comparison of experimental and Density Functional Theory (DFT)-computed ¹H chemical shifts have already demonstrated great potential for structure determination of organic powders, but limitations still persist. In this study, we discuss the possibility of using ¹³C-¹³C dipolar couplings quantified on powdered theophylline at natural isotopic abundance with the help of dynamic nuclear polarization, to realize a DFT-free, rapid screening of a pool of structures predicted by ab initio random structure search. We show that although ¹³C-¹³C dipolar couplings can identify structures possessing long range structural motifs and unit cell parameters close to those of the true structure, it must be complemented with other data to recover information about the presence and the chemical nature of the supramolecular interactions.     

“Dial-In” Emission from a Unique Flexible Material with Polarization Tuneable Spectral Intensity

The development of organic photoluminescent materials, which show promising roles as catalysts, sensors, organic light-emitting diodes, logic gates, etc., is a major demand and challenge for the global scientific community. In this context, a photoclick polymerization method is adopted for the growth of a unique photoluminescent three-dimensional (3D) polymer film, E, as a model system that shows emission tunability over the range 350–650 nm against the excitation range 295–425 nm. The DFT analysis of energy calculations and π-stacking supports the spectroscopic observations for the material exhibiting a broad range of emission owing to newly formed chromophoric units within the film. Full polarization spectroscopic Mueller matrix studies were employed to extract and quantify the molecular orientational order of both the ground (excitation) and excited (emission) state anisotropies through a set of newly defined parameters, namely the fluorescence diattenuation and fluorescence polarizance. The information contained in the recorded fluorescence Mueller matrix of the organic polymer material provided a useful way to control the spectral intensity of emission by using pre- and post-selection of polarization states. The observation was based on the assumption that the longer lifetime of the excited dipolar orientation is attributed to the compactness of the film.