Investigating the Influence of Impurity Defects on the Adsorption Behavior of Hydrated Sc3+ on the Kaolinite (001) Surface Using Density Functional Theory.

In natural kaolinite lattices, Al3+ can potentially be substituted by cations such as Mg2+, Ca2+, and Fe3+, thereby influencing its adsorption characteristics towards rare earth elements like Sc3+. Density functional theory (DFT) has emerged as a crucial tool in the study of adsorption phenomena, particularly for understanding the complex interactions of rare earth elements with clay minerals. This study employed DFT to investigate the impact of these three dopant elements on the adsorption of hydrated Sc3+ on the kaolinite (001) Al-OH surface. We discerned that the optimal adsorption configuration for hydrated Sc3+ is Sc(H2O)83+, with a preference for adsorption at the deprotonated Ou sites. Among the dopants, Mg doping exhibited superior stability with a binding energy of -4.311 eV and the most negative adsorption energy of -1104.16 kJ/mol. Both Mg and Ca doping enhanced the covalency of the Al-O bond, leading to a subtle shift in the overall density of states towards higher energies, thereby augmenting the reactivity of the O atoms. In contrast, Fe doping caused a pronounced shift in the density of states towards lower energies. Compared to the undoped kaolinite, Mg and Ca doping further diminished the adsorption energy of hydrated Sc3+ and increased its coordination number, while Fe doping elevated the adsorption energy. This study offers profound insights into understanding the role of dopant elements in the adsorption of hydrated Sc3+ on kaolinite.

Adsorption of Sc on the Surface of Kaolinite (001): A Density Functional Theory Study.

The adsorption behavior of Sc on the surface of kaolinite (001) was investigated using the density functional theory via the generalized gradient approximation plane-wave pseudopotential method. The highest coordination numbers of hydrated Sc3+, ScOH2+, and ScOH2 + species are eight, six, and five, respectively. The adsorption model was based on ScOH2H2O5+, which has the most stable ionic configuration in the liquid phase. According to the adsorption energy and bonding mechanism, the adsorption of Sc ionic species can be categorized into outer layer and inner layer adsorptions. We found that the hydrated Sc ions were mainly adsorbed on the outer layer of the kaolinite (001)Al-OH and (00-1)Si-O surfaces through hydrogen bonding while also being adsorbed on the inner layer of the deprotonated kaolinite (001)Al-OH surface through coordination bonding. The inner layer adsorption has three adsorption configurations, with the lying hydroxyl group (Ol) position having the lowest adsorption energy (-653.32 KJ/mol). The adsorption energy for the inner layer is lower compared to the outer layer, while the extent of deprotonation is limited. This is because the deprotonation of the inner adsorption layer is energetically unfavorable. We speculate that Sc ions species predominantly adsorb onto the surface of kaolinite (001) in an outer layer configuration.

Poly(1,3-Propylene Glycol Citrate) as a Plasticizer for Toughness Enhancement of Poly-L-Lactic Acid.

Despite the unique features of poly-L-lactic acid (PLLA), its mechanical properties, such as the elongation at break, need improvement to broaden its application scope. Herein, poly(1,3-propylene glycol citrate) (PO3GCA) was synthesized via a one-step reaction and evaluated as a plasticizer for PLLA films. Thin-film characterization of PLLA/PO3GCA films prepared via solution casting revealed that PO3GCA shows good compatibility with PLLA. The addition of PO3GCA slightly improves the thermal stability and enhances the toughness of PLLA films. In particular, the elongation at break of the PLLA/PO3GCA films with PO3GCA mass contents of 5%, 10%, 15%, and 20% increases to 172%, 209%, 230%, and 218%, respectively. Therefore, PO3GCA is promising as a plasticizer for PLLA.

Mechanical and Gas Barrier Properties of Poly(Lactic Acid) Modified by Blending with Poly(Butylene 2,5-Furandicarboxylate): Based on Molecular Dynamics.

Three blends of Poly(butylene 2,5-furandicarboxylate) (PBF) and Poly(lactic acid) (PLA) blends were modeled using molecular dynamics simulations, with PBF contents of 10%, 20%, and 30%, respectively. The study investigated the compatibilities of the blends, as well as the mechanical and gas barrier properties of the composite systems. The molecular dynamics simulation results show that: (1) PLA and PBF have good compatibility in the blend system; (2) the optimal toughness modification was achieved with a 20% PBF content, resulting in a 17.3% increase in toughness compared to pure PLA; (3) the barrier properties of the blend for O2, CO2, and N2 increased when increasing the PBF content. Compared to pure PLA, the diffusion coefficients of the O2, CO2, and N2 of the blends with 30% PBF decreased by 75%, 122%, and 188%, respectively. Our simulation results are in good agreement with the actual experimental results.

Preparation and Properties of Electrospun PLLA/PTMC Scaffolds.

Poly(L-lactide) (PLLA) and PLLA/poly(trimethylene carbonate) (PTMC) scaffolds characterised by different PLLA:PTMC mass ratios (10:0, 9:1, 8:2, 7:3, 6:4 and 5:5) were prepared via electrospinning. The results showed that increasing the PTMC content in the spinning solution caused the following effects: (1) the diameter of the prepared PLLA/PTMC electrospun fibres gradually increased from 188.12 ± 48.87 nm (10:0) to 584.01 ± 60.68 nm (5:5), (2) electrospun fibres with uniform diameters and no beads could be prepared at the PTMC contents of >30%, (3) the elastic modulus of the fibre initially increased and then decreased, reaching a maximum value of 74.49 ± 8.22 Mpa (5:5) and (4) the elongation at the breaking point of the fibres increased gradually from 24.71% to 344.85%. Compared with the PLLA electrospun fibrous membrane, the prepared PLLA/PTMC electrospun fibrous membrane exhibited considerably improved mechanical properties while maintaining good histocompatibility.

Simulation and analysis of a metamaterial sensor based on a microring resonator.

Metamaterials are artificial media structured on a size scale smaller than the wavelength of external stimuli, that may provide novel tools to significantly enhance the sensitivity and resolution of the sensors. In this paper, we derive the dispersion relation of hollow cylindrical dielectric waveguide, and compute the resonant frequencies and Q factors of the corresponding Whispering-Gallery-Modes (WGM). A metamaterial sensor based on microring resonator operating in WGM is proposed, and the resonance intensity spectrum curves in the frequency range from 185 to 212 THz were studied under different sensing conditions. Full-wave simulations, considering the frequency shift sensitivity influenced by the change of core media permittivity, the thickness and permittivity of the adsorbed substance, prove that the sensitivity of the metamaterial sensor is more than 7 times that of the traditional microring resonator sensor, and the metamaterial layer loaded in the inner side of the microring doesn't affect the high Q performance of the microring resonator.

A microring resonator based negative permeability metamaterial sensor.

Metamaterials are artificial multifunctional materials that acquire their material properties from their structure, rather than inheriting them directly from the materials they are composed of, and they may provide novel tools to significantly enhance the sensitivity and resolution of sensors. In this paper, we derive the dispersion relation of a cylindrical dielectric waveguide loaded on a negative permeability metamaterial (NPM) layer, and compute the resonant frequencies and electric field distribution of the corresponding Whispering-Gallery-Modes (WGMs). The theoretical resonant frequency and electric field distribution results are in good agreement with the full wave simulation results. We show that the NPM sensor based on a microring resonator possesses higher sensitivity than the traditional microring sensor since with the evanescent wave amplification and the increase of NPM layer thickness, the sensitivity will be greatly increased. This may open a door for designing sensors with specified sensitivity.