Sequence-Dependent Nanofiber Structures of Phenylalanine and Isoleucine Tripeptides

The molecular design of short peptides to achieve a tailor-made functional architecture has attracted attention during the past decade but remains challenging as a result of insufficient understanding of the relationship between peptide sequence and assembled supramolecular structures. We report a hybrid-resolution model to computationally explore the sequence–structure relationship of self-assembly for tripeptides containing only phenylalanine and isoleucine. We found that all these tripeptides have a tendency to assemble into nanofibers composed of laterally associated filaments. Molecular arrangements within the assemblies are diverse and vary depending on the sequences. This structural diversity originates from (1) distinct conformations of peptide building blocks that lead to different surface geometries of the filaments and (2) unique sidechain arrangements at the filament interfaces for each sequence. Many conformations are available for tripeptides in solution, but only an extended β-strand and another resembling a right-handed turn are observed in assemblies. It was found that the sequence dependence of these conformations and the packing of resulting filaments are determined by multiple competing noncovalent forces, with hydrophobic interactions involving Phe being particularly important. The sequence pattern for each type of assembly conformation and packing has been identified. These results highlight the importance of the interplay between conformation, molecular packing, and sequences for determining detailed nanostructures of peptides and provide a detailed insight to support a more precise design of peptide-based nanomaterials.     

Novel electrospun polymer electrolytes incorporated with Keggin‐type hetero polyoxometalate fillers as solvent‐free electrolytes for lithium ion batteries

In this study, solvent‐free nanofibrous electrolytes were fabricated through an electrospinning method. Polyethylene oxide (PEO), lithium perchlorate and ethylene carbonate were used as polymer matrix, salt and plasticizer respectively in the electrolyte structures. Keggin‐type hetero polyoxometalate (Cu‐POM@Ru‐rGO, Ni‐POM@Ru‐rGO and Co‐POM@Ru‐rGO (POM, polyoxometalate; rGO, reduced graphene oxide)) nanoparticles were synthesized and inserted into the PEO‐based nanofibrous electrolytes. TEM and SEM analyses were carried out for further evaluation of the synthesized filler structures and the electrospun nanofibre morphologies. The fractions of free ions and crystalline phases of the as‐spun electrolytes were estimated by obtaining Fourier transform infrared and XRD spectra, respectively. The results showed a significant improvement in the ionic conductivity of the nanofibrous electrolytes by increasing filler concentrations. The highest ionic conductivity of 0.28 mS cm^?1 was obtained by the introduction of 0.49 wt% Co‐POM@Ru‐rGO into the electrospun electrolyte at ambient temperature. Compared with solution‐cast polymeric electrolytes, the electrospun electrolytes present superior ionic conductivity. Moreover, the cycle stability of the as‐spun electrolytes was clearly improved by the addition of fillers. Furthermore, the mechanical strength was enhanced with the insertion of 0.07 wt% fillers to the electrospun electrolytes. The results implied that the prepared nanofibres are good candidates as solvent‐free electrolytes for lithium ion batteries. © 2020 Society of Chemical Industry     

Effect of microstructure on the fatigue crack growth behaviour of a near-α Ti alloy

Fatigue crack growth behaviour of Ti–6Al–2Zr–1.5Mo–1.5V (VT-20 a near-α Ti alloy) was studied in lamellar, bimodal and acicular microstructural conditions. Fatigue crack growth tests at both increasing and decreasing stress intensity factor range values were performed at ambient temperature and a loading ratio of 0.3 using compact tension samples. Lamellar and acicular microstructures showed lower fatigue crack growth rates as compared to the bimodal microstructure due to the tortuous nature of cracks in the former and the cleavage of primary α in the latter. The threshold stress intensity factor range was highest for acicular microstructure.     

金属配合物与核酸作用机理的理论计算

通过计算机模拟金属配合物与核酸作用机理,对其理论模型能量计算和结构优化。在不同的化学环境条件下得到不同的实验模拟结果,对真实的化学反应过程有重要的指导意义和参考意义。通过Gaussian03,Gauss View等软件的结合应用,分别应用于优化计算和理论建模,熟悉了对化学软件操作应用。     

Tuning effect of silicon substitution on magnetic and high frequency electromagnetic properties of R2Fe17 and their composites

In this work, we report the tuning effect of the Si substitution on the magnetic and high frequency electromagnetic properties of R₂Fe₁₇ compounds and their paraffin composites. It is found that the introduction of Si can remarkably improve the magnetic and electromagnetic properties of the R₂Fe₁₇ compounds, making the R₂Fe_17–xSi_x-paraffin composites excellent microwave absorption materials (MAMs). By introducing the Si element, their saturation magnetizations decrease slightly, while much higher Curie temperatures are obtained. Furthermore, better impedance match is reached due to the decrease of the high-frequency permittivity ε′ by about 40%–50%, which finally enhances the performance of the microwave absorption. The peak frequency (f_RL) of the reflection loss (RL) curve moves toward high frequency domain and the qualified bandwidth (QB, RL ≤ ?10 dB) increases remarkably. The maximum QB of 3.3 GHz (12.0–15.3 GHz) is obtained for the Sm_1.5Y_0.5Fe₁₅Si₂-paraffin composite (d = 1.0 mm) and the maximum RL of ?53.6 dB is achieved for Nd₂Fe₁₅Si₂-paraffin composite (d = 2.2 mm), both surpassing most of the reported MAMs. Additionally, a distinguished dielectric microwave absorption peak is observed, which further increases the QB in these composites.     

采油树平板闸阀柔性密封圈结构优化设计

为了提高采油树平板闸阀密封圈的密封性能,在泛塞封的基础上,设计一种密封圈本体唇边开有锯齿状凸起的新型柔性密封结构;运用有限元分析方法模拟密封圈的工作状况,分析柔性密封结构特性参数对密封圈密封性能的影响,获得不同柔性密封圈结构参数下密封面间接触应力分布规律,并对新型密封结构进行优化。结果表明:密封面间最大接触应力随唇边锯齿数量、唇边夹角度数的增大而增大,随唇谷夹角度数的增大而减小;新型密封结构选择锯齿数量为3、唇边夹角为20°、唇谷夹角为30°的特性参数时,其最大接触应力比常规Y形密封圈提高了15倍;新型柔性密封结构的密封圈与阀杆、阀盖壁面间接触应力比常规Y形密封圈有显著提高,提高了密封圈的密封性能。     

卤水井测试工艺研究

卤水井测试的最大技术难题是井筒结晶堵塞问题。为解决这个问题,以四川邛崃平落坝构造高浓度卤水井测试为例,从卤水组分、温度、流速及管材等方面,分析卤水井开采测试中结晶产生的影响因素;从卤水的化学性质出发,探讨工具防腐技术;结合现场应用效果,进一步优化管柱结构。     

Mixed coordination mechanisms for scheduling games on hierarchical machines

In this paper, we study scheduling games under mixed coordination mechanisms on hierarchical machines. The two scheduling policies involved are ‐ and ‐, where ‐ (resp., ‐) policy sequences jobs in nondecreasing order of their hierarchies, and jobs of the same hierarchy in nonincreasing (resp., nondecreasing) order of their processing times. We first show the existence of a Nash equilibrium. Then we present the price of anarchy and the price of stability for the games with social costs of minimizing the makespan and maximizing the minimum machine load. All the bounds given in this paper are tight.     

Crosslinked quaternized poly(arylene ether sulfone) copolymer membrane applied in an electric double-layer capacitor for high energy density

The low energy density of supercapacitors, especially supercapacitors based on aqueous electrolytes, is the main factor limiting their application, and the energy density is closely related to the operating potential window of the supercapacitor. The polymer electrolyte is the main contributor to the safe operation and good ion conductivity of the supercapacitor. In this study, a crosslinked quaternized poly(arylene ether sulfone) (PAES) membrane was prepared via crosslinking during membrane formation with a thermal-only treatment and applied in an electric double-layer capacitor (EDLC). The pre-prepared PAES membrane formed a polymer electrolyte with 1 mol/L Li₂SO₄ and was then fabricated into an EDLC single cell. The properties of both the membrane and ELDC were investigated. The preferred cPAES-N-0.2 polymer electrolyte showed an ionic conductivity of 1.18 mS/cm. The optimized EDLC exhibited a single-electrode gravimetric capacitance of 104.92 F/g at a current density of 1.0 A/g and a high operating potential window (1.5 V); it, thereby, achieved a high energy density of 8.20 W h/kg. The EDLC also exhibited excellent cycling properties over 3000 charge–discharge cycles. The crosslinked structures promoted the tensile strength and thermal stability of the PAES membranes; this was accompanied by a slight decrease in the ionic conductivity. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019 , 136, 47759.     

Coexistence of three ferroelectric phases and enhanced piezoelectric properties in BaTiO3–CaHfO3 lead-free ceramics

Perovskite ferroelectrics possess the fascinating piezoelectric properties near a morphotropic phase boundary, attributing to a low energy barrier that the results in structural instability and easy polarization rotation. In this work, a new lead-free system of (1-x)BaTiO₃-xCaHfO₃ was designed, and characterized by a coexistence of ferroelectric rhombohedral-orthorhombic-tetragonal (R-O-T) phases. With the increase amount of CaHfO₃ (x), a stable coexistence region of three ferroelectric phases (R-O-T) exists at 0.06 ≤ x ≤ 0.08. Both large piezoelectric coefficient (d₃₃～400 pC/N), inverse piezoelectric coefficient (d₃₃^*～547 pm/V) and planar electromechanical coupling factor (k_p～58.2%) can be achieved for the composition with x = 0.08 near the coexistence of three ferroelectric phases. Our results show that the materials with the composition located at a region where the three ferroelectric R-O-T phases coexist would have the lowest energy barrier and thus greatly promote the polarization rotation, resulting in a strong piezoelectric response.