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In order to solve the difficulty of characterizing the optical constants of ZnS at high temperatures, the multi-phonon absorption dielectric function model which includes temperature parameters is constructed and modified in this paper. The multi-phonon absorption parameters of ZnS have been inverted based on variable temperature infrared transmittance spectra. The variable temperature infrared transmittance spectra of ZnS have been well fitted. The temperature dependence of the dissociation energy of ZnS materials is demonstrated, and the optical constants of the ZnS material have been obtained at 25 °C, 100 °C, 200 °C, 300 °C, and 400 °C. • The relationship between the value of m max and temperature is established in the multi-phonon absorption model of ZnS. • The ZnS multi-phonon parameters for various temperatures obtained by spectral inversion conform to physical laws. • Highly accurate variable-temperature optical constants of ZnS were obtained based on the multi-phonon absorption model. [ABSTRACT FROM AUTHOR]

A two-stage process has been developed for the pyrolysis of high-density polyethylene to obtain light olefins, where probable mechanisms for each stage pyrolysis were proposed in our previous study. This work aims to establish molecular-level kinetic models for the first-stage pyrolysis at a lower temperature and for the second-stage pyrolysis at a higher temperature, respectively, to predict the overall reaction performances in accordance to the role of detailed mechanisms. A structure-oriented lumping (SOL) method based molecular-level kinetic model can effectively describe the first-stage pyrolysis, while a detailed molecular-level kinetic model is developed for the second-stage pyrolysis to track the evolutions of all alkanes, olefins, and diolefins, with special focus on the formation of light olefins. The established separate models can achieve the automatic generation of complex reaction networks and present good agreement with experimental data obtained from the first- and second-stage. In addition, the first-stage model indicates that the random scission plays an important role in the pyrolysis process at lower temperatures, while the chain-end scission mechanism dominates the second-stage reaction to produce light olefins at higher temperatures. As a whole, the molecular-level modelling scheme behaves excellently at a wide range of temperature, which provides guidance for upgrading the pyrolysis process. • A molecular level kinetic model is established for the two-stage HDPE pyrolysis. • The reaction network is generated automatically and visualized. • This model achieves excellent agreement with experimental data. • The competition of two scissions and important role of temperature are quantified. [ABSTRACT FROM AUTHOR]

• The onset and termination electric potential to form the steady cone-jet electrospray increase as conductivity increasing. • The lower and upper limitation of liquid flowrate to form the steady cone-jet electrospray decrease as conductivity increases. • The varicose instability can transform into whipping instability as the electrical conductivity increasing. • The jet breakup instability transition mechanism is interpreted by theoretical analysis. • The whipping to similar micro-dripping instability can be observed for EG with higher conductivity. In present work, the effect of the electrical conductivity on the steady cone-jet electrospray are experimentally investigated, where the operating diagram and the jet breakup instability are extensively examined. A hemispherical tube is employed as spraying nozzle severed as high electric potential electrode in a needle-plated electrode configuration compared to the common and sheathed tubes. The cone-jet electrospray is visualized by a high-resolution camera and extensively analyzed offline. The aqueous solution in ethanol, Diethyleneglycol (DEG) and Ethylene glycol (EG) are atomized with varied electrical conductivity under different high electric potentials and flowrates. Experimental results indicate that the cone-jet electrospray can operate in the certain ranges of operating parameter for all types of capillaries. The operating diagram for the hemispherical tube is significantly broader than other tubes because of various electric field strength distribution. The onset electric potential to determine a steady cone-jet electrospray gradually increases and the termination value also increases as the electrical conductivity increases. The lower and upper flowrate to form a steady cone-jet electrospray also increase as the electrical conductivity increases. The jet breakup instability can transit from varicose to whipping due to low the reference flow rate as electrical conductivity increases, which is agreement with theoretical analysis. In particular, for EG, the transition from whipping to similar micro-dripping is observed as the electrical conductivity increases, while the transition also occurs as flowrate increases for EG with higher electrical conductivity. The increase in the electrical conductivity and flowrate elongates the cone due to EHD body force, which causes the electric field varying, further resulting in the difference in jet breakup instability. Moreover, the electrical conductivity also plays an important role in jet breakup length. The instability variation of jet with conductivity (DEG), q V =1000 nL/s, ϕ =8.00 kV (Hemispherical nozzle with D o =0.70mm); The variation with liquid flow rate of EG with higher conductivity (K =8.5 × 10−4 s/m, ϕ =10.20 kV, (Hemispherical nozzle with D o =0.70mm) [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] • A rational coating-integrated-into-synthesis design was used to prepare surface Ti-enriched NMC811 material. • The Ti substitute has a unique tri-valence (Ti3+) in a gradient surface distribution. • The surface Ti-enriched NMC811has high cationic ordering both in the bulk and surface. • Theoretical simulations certify enhanced stability of lattice oxygen for the NMC811#Ti material. • The NMC811#Ti cathode shows improved cycling performance and thermal/ storage stabilities. High-Ni cathodes are being intensely pursued worldwide for electric vehicles and other energy-dense applications due to their high capacity and low cost. However, structural instabilities during electrochemical cycling and when subjected to thermal treatment have been the major issues hindering their practical deployment. We here report a rational design of coating-integrated-into-synthesis protocol for fabricating surface Ti-enriched LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811#Ti) material. The coating to intermediates is crucial to obtain high structural ordering, both in the bulk and surface of high-Ni cathodes, and the Ti substitute has a unique tri-valence (Ti3+) in a gradient surface distribution. The simulations of projected density of states in the atomistic understanding further certify significantly enhanced stability of lattice oxygen for the NMC811 through such a Ti3+-based structure reinforcement. Consequently, the NMC811#Ti cathode delivers a high capacity up to 200 mAh g−1 at 0.1 C, along with superior stabilities during air-storage and thermal treatment (up to 297 °C at the fully charged state under differential scanning calorimetric measurements). The corresponding NMC811#Ti||graphite full cell exhibits a desired 83.6 % capacity retention after 1000 cycles at 0.5 C in a voltage range of 2.8–4.3 V. This work demonstrates a delicate surface reinforcement to stabilize high-Ni cathodes for long-life and safe lithium-ion batteries. [ABSTRACT FROM AUTHOR]