Long-range Coulomb interaction effects on polarons in conjugated polymers

Combining the Su–Schrieffer–Heeger and Pariser–Parr–Pople model (SSH+PPP), we have studied the influence of electron–electron interactions on the motion and dissociation of a polaron in the presence of an electric field, with emphasis on the long-range Coulomb interactions. The multiconfigurational time-dependent Hartree–Fock (MCTDHF) formalism was used to compute the electron–electron interactions. How the saturated velocity and the critical dissociation electric field of the polaron are related to the on-site Coulomb repulsion and long-range Coulomb interactions has been investigated. It was found that the on-site Coulomb interaction does not favor the motion of a polaron. There is a critical strength of the long-range Coulomb interaction for which the polaron takes on the most localized configuration. Comparing with the results obtained using the extended Hubbard model, we found that competition between the long-range Coulomb interactions and the on-site Coulomb interaction leads to a non-monotonic dependence of both the saturated velocity and the critical dissociation electric field on the long-range Coulomb interactions.     

Interactions between hybrid nanosized particles and convection melting inside an enclosure with partially active walls: 2D lattice Boltzmann-based numerical investigation

The ice melting is investigated inside a square cavity with two isothermally partially active walls. The concept of dispersing hybrid alumina–Cu nanoparticles and hybrid silica–multiwalled carbon nanotubes (MWCNTs) nanoparticles is recommended for thermal performance enhancement in this thermal energy storage (TES) system. The two-dimensional explicit lattice Boltzmann convection melting scheme in the single-phase model is applied to account for the natural convection flow induced in the melt region and evolution of the solid–liquid interface. The complete melting time for the pure phase change material (PCM) using case (II) is 33.3% lower compared with other cases. If the price of hybrid Al₂O₃–Cu nanoparticles and heat storage capacity is important, the full melt time diminishes by 16.6% with a volume fraction of 0.01 in case (II). Once hybrid silica–MWCNT nanoparticles with a volume fraction of 0.01 are utilized inside case (II), the lowest charging time is achieved. The complete melting time abates by 23.66% in contrast to the pure PCM melting. The use of single/hybrid nanoparticles to enhance the PCM melting is not necessarily economical as efficient positions of active parts could further lessen the charging time. The efficiency of hybrid nanoparticles is linked to the type and weight proportions of nanoparticles, and positions of thermally active parts.     

A comparison of different geometrical elements to model fluid wicking in paper-based microfluidic devices

Recently, microfluidic paper-based analytical devices (μPADs) have outstripped polymeric microfluidic devices in the ease of fabrication and simplicity. Surface tension-based fluid motion in the paper's porous structure has made the paper a suitable substrate for multiple biological assays by directing fluid into multiple assay zones. The widespread assumption in most works for modeling wicking in a paper is that the paper is a combination of capillaries with the same diameter equal to the effective pore diameter. Although assuming paper as a bundle of capillaries gives a good insight into pressure force that drives the fluid inside the paper, there are some difficulties using the effective pore radius. The effective pore radius is totally different from the average geometrical pore radius which makes it impossible to predict wicking in μPADs based on geometrical parameters. In this article, we introduce different analytical and numerical models to investigate the possibility of determining the permeability of the paper, based on geometrical parameters rather than effective parameters. The lattice Boltzmann method is used for numerical simulations. The permeability of each of the proposed models was compared with the experimental permeability. Results indicated that assuming paper as a combination of capillaries and annuluses leads to accurate results that totally depend on average geometrical values rather than effective values. This paves the way for prediction of the fluid wicking only by considering average geometrical pore and fiber diameters.     

Phase field lattice Boltzmann model for non-dendritic structure formation in aluminum alloy from LSPSF machine

The formation of non-dendritic structures in the primary phase of an aluminum alloy solidified using low superheat pouring with a shearing field (LSPSF) machine was investigated by numerical simulation. The growth and motion of a dendrite during solidification was simulated by a combination of the lattice Boltzmann method and the phase field method. The simulation results indicated that enough shear flow helped homogenize the concentration fields, rotate crystals and altere microstructures from dendritic to non-dendritic. The interaction of grains was also discussed. A fragmentation criterion was established based on partial remelting of dendrite arms; fragmentation was enhanced by a strong shear flow and larger inclined angles. The simulation results were verified experimentally.     

Tunable Ni/Fe-Mo carbide catalyst with high activity toward hydrogen evolution reaction

Cost-effective catalysts for hydrogen evolution reaction (HER) are attractive for sustainable production of H₂ fuel. Herein, a series of tunable Ni/Fe-Mo carbide catalysts have been synthesized via a sol-gel method coupling with a subsequent high temperature carbonization process. The amount of nickel and iron was tuned in the Mo₇/C precursors, accomplishing a favourable performance of noble-metal-free electrocatalysts for HER. As expected, the designed Ni₁₀Fe₄Mo₇/C catalyst displays an enhanced catalytic activity toward hydrogen production with an ultralow overpotential (η₁₀ = 110 mV) and striking kinetics (η_onset = 58 mV, k = 54 mV · dec⁻¹) in the alkaline electrolyte (1 M KOH), which are comparable to those of the commercial 20% Pt/C catalyst. Such excellent performance of Ni₁₀Fe₄Mo₇/C could be attributed to the high intrinsic activities of Ni-based alloys (NiMo₄) and Mo₂C, as well as to the lattice contraction in the Mo₂C unit cell, in accordance with its high electrochemical surface area (~133 m² · g⁻¹) and low charge-transfer resistance (~31.5 Ω) for the associated electrode.     

Compressive behavior and energy absorption of polymeric lattice structures made by additive manufacturing

Frontiers of Mechanical Engineering - Lattice structures have numerous outstanding characteristics, such as light weight, high strength, excellent shock resistance, and highly efficient heat...     

SMART-Reactors: Tailoring Gas Holdup Distribution by Additively Manufactured Lattice Structures

In chemical process engineering, fast gas-liquid reactions often suffer from an inefficient distribution of gas and therefore mixing and mass transfer performance. This study deals with the possibility of influencing the local gas holdup and bubble size distribution in a gas-liquid process using additively manufactured lattice structures (AMLS). The used measuring technique to study bubble size, velocity, and the local gas holdup is a photo-optical needle probe. By using AMLS, a significant radial homogenization of the local gas holdup and the mean bubble size is achieved. Furthermore, it can be demonstrated that the bubble size can be tailored by the geometry of the inserted structure. It is illustrated that the mean bubble velocities are lowered within the lattice resulting in a higher residence time of the dispersed phase with an impact on the mass transfer performance within the AMLS.     

Integrated study of experiment and first‐principles computation for the characterization of a corium type ZrO8 complex in a Zr‐doped fluorite UO2

We, for the first time, observe ZrO₈ complex in Zr‐doped UO₂, which is a corium structure, using experimental characterization integrated with first‐principle computational validation. Atomic level structure of U_1?yZr_yO₂ pellets (y = 0.01, 0.03, 0.05, and 0.1) is identified using Raman spectroscopy measurement and X‐ray diffraction pattern analysis. The lattice constants shrink with increasing Zr doping levels, which consistently represents in the positive shift of T_2g Raman vibration peak around 445 cm^?1. More interestingly, conventionally unknown new Raman peak appears around 598 cm^?1, which has not been observed in neither a pure ZrO₂ nor UO₂ doped with tetravalent elements other than Zr. We unveil that the new peak originates from ZrO₈‐type complex formed on the fluorite UO₂. Our study provides precise understanding on the formation mechanisms and material properties of the corium in the hypervalent oxide.