Computational Insights into the Catalytic Mechanism of Is-PETase: An Enzyme Capable of Degrading Poly(ethylene) Terephthalate

Is-PETase has become an enzyme of significant interest due to its ability to catalyse the degradation of polyethylene terephthalate (PET) at mesophilic temperatures. We performed hybrid quantum mechanics and molecular mechanics (QM/MM) at the DSD-PBEP86-D3/ma-def2-TZVP/CHARMM27//rev-PBE-D3/dev2-SVP/CHARMM level to calculate the energy profile for the degradation of a suitable PET model by this enzyme. Very low overall barriers are computed for serine protease-type hydrolysis steps (as low as 34.1 kJ mol⁻¹). Spontaneous deprotonation of the final product, terephthalic acid, with a high computed driving force indicates that product release could be rate limiting.     

四种无机纳米颗粒对塑料抗紫外性能的研究进展

无机纳米颗粒在塑料抗紫外的研究中一直备受关注,主要介绍了四种(TiO₂、ZnO、SiO₂、CeO₂)典型的无机纳米颗粒在该领域的应用。首先归纳了其既能吸收又能反射或散射紫外线的抗紫外机理;其次,分别论述了不同无机纳米颗粒适用的紫外光波长范围,以在塑料中的添加方法和应用特点为主线,重点介绍了国内外四种无机纳米颗粒在塑料抗紫外性能中的研究现状和进展;最后,将四种无机纳米颗粒在塑料抗紫外性能中的应用特点进行了对比,提出了应用过程中存在的分散和相容性差等问题,以期为无机纳米颗粒的深入应用和发展提供一定的参考。     

Superheating in linear polymers studied by ultrafast nanocalorimetry

To study phase transition kinetics on submillisecond time scale a sensitive ultrafast nanocalorimeter was constructed. Controlled ultrafast cooling, as well as heating, up to 10⁶K/s was attained. The method was applied for the measurements of the superheating phenomenon in a set of linear polymers: iPS, PBT, PET, and iPP. A power law relation between the superheating and the heating rate holds in the heating rate range 10^-2-10⁴K/s. A limiting superheating of about 10% of the melting temperature was observed at rates above 10⁴-10⁵K/s. This limit depends on annealing conditions before sample melting. The observed superheating limit, as well as the power law, can be accounted for the internal stresses near the crystalline amorphous interface in semicrystalline polymers induced by heating, which are related to the thermal expansion gradients inherent in a semicrystalline material.     

Role of polarization and alignment in photoactuation of nematic elastomers

Changing the orientational order in liquid-crystal elastomers leads to internal stresses and changes of the sample shape. When this effect is induced by light, due to photoisomerization of constituent molecular moieties, the photomechanical actuation results. We investigate quantitatively how the intensity and the polarization of light affect photoactuation. By studying dissolved, as well as covalently bonded azo-dyes, we determine the changes in absorption and the response kinetics. For the first time we compare the response of aligned monodomain, and randomly disordered polydomain nematic elastomers, and demonstrate that both have a comparable photoresponse, strongly dependent on the polarization of light. Polarization-dependent photoactuation in polydomain elastomers gives an unambiguous proof of its mechanism since it is the only experiment that distinguishes from the associated thermal effects.     

Finite-stretching corrections to the Milner-Witten-Cates theory for polymer brushes

This paper investigates finite-stretching corrections to the classical Milner-Witten-Cates theory for semi-dilute polymer brushes in a good solvent. The dominant correction to the free energy originates from an entropic repulsion caused by the impenetrability of the grafting surface, which produces a depletion of segments extending a distance μ∝L^-1 from the substrate, where L is the classical brush height. The next most important correction is associated with the translational entropy of the chain ends, which creates the well-known tail where a small population of chains extend beyond the classical brush height by a distance ξ∝L^-1/3. The validity of these corrections is confirmed by quantitative comparison with numerical self-consistent field theory.     

泡沫塑料富集–石墨炉原子吸收光谱法测定贝类水产品中痕量铊

采取微波消解的前处理手段消解样品,经泡沫塑料分离富集后,用石墨炉原子吸收光谱法测定贝类水产品中痕量铊。以1.5 mL Fe3+,2 mL H2O2和5%王水介质作为吸附体系将样品中铊分离富集,再以硝酸钯、抗坏血酸作为基体改进剂进行测定。铊的质量浓度在0～50μg/L范围内线性良好,相关系数为0.999 7,方法的检出限可达0.07μg/g。测定结果的相对别准偏差为1.53%～4.01%(n=7),加标回收率为87.1%～98.3%。泡沫塑料富集–石墨炉子吸收光谱法测定贝类水产品中痕量铊是一种准确、安全、便捷的检测方法。     

Photocatalytic Conversion of Waste Plastics into C2 Fuels under Simulated Natural Environment Conditions

Reported here is the first highly selective conversion of various waste plastics into C₂ fuels under simulated natural environment conditions by a sequential photoinduced C?C cleavage and coupling pathway, where single‐use bags, disposable food containers, food wrap films, and their main components of polyethylene, polypropylene, and polyvinyl chloride can be photocatalytically transformed into CH₃COOH without using sacrificial agents. As an example, polyethylene is photodegraded 100 % into CO₂ within 40 h by single‐unit‐cell thick Nb₂O₅ layers, while the produced CO₂ is further photoreduced to CH₃COOH. Various methods and experiments disclose that O₂ and ^.OH radicals trigger the oxidative C?C cleavage of polyethylene to form CO₂, while other investigations show that the yielded CH₃COOH stems from CO₂ photoreduction by C?C coupling of ^.COOH intermediates. This two‐step plastic‐to‐fuel conversion may help to simultaneously address the white pollution crisis and harvest highly valuable multicarbon fuels in natural environments.     

Engineering lattice defects in 2D nanomaterials for enhancing biomedical performances

2D nanomaterials are widely investigated for biomedical applications, attributed to their large specific surface area, high therapeutic loading capacity, and unique optical, thermal, and/or electronic characteristics. Lattice defects affect the theranostic performance of 2D nanomaterials significantly by altering their electronic properties and chemical binding. Recent investigations have shown that defect-rich 2D nanomaterials are capable of enhancing tumor treatment through efficient drug delivery, photothermal and photodynamic therapies (PTT and PDT), and improving diagnostics via computed tomography (CT), photoacoustic and magnetic resonance imaging. This review summarizes recent progresses, including synthesis, characterization approach, and applications of defect-engineered 2D nanomaterials that are potentially useful in cancer treatment. The expert opinions are also proposed as the conclusion.     

混合工质HFC134a/HCs替代R502的性能分析

针对目前R502主流替代工质R507和R404A存在的温室效应指数高、与矿物油互溶性差等缺点,提出了环保性能更好的三组近共沸混合工质R134a/R290、R134a/R1270和R134a/R290/R1270作为R502新型替代工质;并对其热物性、循环性能、安全性能和溶油性进行了计算分析。结果表明：除了压缩机排气温度偏高,这三组R134a/HCs混合工质的其它主要循环性能参数如压缩机压力比、容积制冷量和系统性能系数COP都优于R507和R404A,并且从理论上讲不存在可燃可爆的危险,同时可以与矿物油互溶,在替代R502方面更具有优势,其中R134a/R290/R1270在高热负荷下的综合性能最优良。