Composite Hydrogel for the Targeted Capture and Photothermal Killing of Bacteria toward Facilitating Wound Healing.

Pathogenic infections pose a significant risk to public health and are regarded as one of the most difficult clinical treatment obstacles. A reliable and safe photothermal antibacterial platform is a promising technique for the treatment of bacterial infections. Given the damage that high temperatures cause in normal tissues and cells, a multifunctional hydrogel driven by photothermal energy is created by trapping bacteria to reduce heat transfer loss and conduct low-temperature photothermal sterilization efficiently. The 3-aminobenzene boronic acid (ABA)-modified graphene oxide is combined with carboxymethyl chitosan (CMCS) and cellulose nanocrystalline (CNC) networks to create the ABA-GO/CNC/CMCS composite hydrogel (composite gel). The obtained composite gel displays a uniform three-dimensional network structure, which can be rapidly heated to 48 °C under infrared light irradiation and is beneficial for killing wound infection bacteria and promoting wound healing. The results of animal experiments show that the composite gel significantly reduces inflammation by killing >99.99% of bacteria under near-infrared light irradiation. The result also demonstrates that it increases the granulation tissue thickness and collagen distribution and promotes wound healing. After treatment for 14 days, compared with the remaining 27.73% of the remaining wound area in the control group, the wound area in the composite gel with NIR group is only 0.91%. It significantly accelerates the wound healing process of Staphylococcus aureus infection and shows great potential for clinical application.

Testing electron-phonon coupling for the superconductivity in kagome metal CsV3Sb5.

In crystalline materials, electron-phonon coupling (EPC) is a ubiquitous many-body interaction that drives conventional Bardeen-Cooper-Schrieffer superconductivity. Recently, in a new kagome metal CsV3Sb5, superconductivity that possibly intertwines with time-reversal and spatial symmetry-breaking orders is observed. Density functional theory calculations predicted weak EPC strength, λ, supporting an unconventional pairing mechanism in CsV3Sb5. However, experimental determination of λ is still missing, hindering a microscopic understanding of the intertwined ground state of CsV3Sb5. Here, using 7-eV laser-based angle-resolved photoemission spectroscopy and Eliashberg function analysis, we determine an intermediate λ=0.45-0.6 at T = 6 K for both Sb 5p and V 3d electronic bands, which can support a conventional superconducting transition temperature on the same magnitude of experimental value in CsV3Sb5. Remarkably, the EPC on the V 3d-band enhances to λ~0.75 as the superconducting transition temperature elevated to 4.4 K in Cs(V0.93Nb0.07)3Sb5. Our results provide an important clue to understand the pairing mechanism in the kagome superconductor CsV3Sb5.

TAO-DFT-Based Ab Initio Molecular Dynamics.

Recently, AIMD (ab initio molecular dynamics) has been extensively employed to explore the dynamical information of electronic systems. However, it remains extremely challenging to reliably predict the properties of nanosystems with a radical nature using conventional electronic structure methods (e.g., Kohn-Sham density functional theory) due to the presence of static correlation. To address this challenge, we combine the recently formulated TAO-DFT (thermally-assisted-occupation density functional theory) with AIMD. The resulting TAO-AIMD method is employed to investigate the instantaneous/average radical nature and infrared spectra of n-acenes containing n linearly fused benzene rings (n = 2-8) at 300 K. According to the TAO-AIMD simulations, on average, the smaller n-acenes (up to n = 5) possess a nonradical nature, and the larger n-acenes (n = 6-8) possess an increasing radical nature, showing remarkable similarities to the ground-state counterparts at 0 K. Besides, the infrared spectra of n-acenes obtained with the TAO-AIMD simulations are in qualitative agreement with the existing experimental data.

Orbital-selective Mott phases of a one-dimensional three-orbital Hubbard model studied using computational techniques.

A recently introduced one-dimensional three-orbital Hubbard model displays orbital-selective Mott phases with exotic spin arrangements such as spin block states [J. Rincón et al., Phys. Rev. Lett. 112, 106405 (2014)PRLTAO0031-900710.1103/PhysRevLett.112.106405]. In this publication we show that the constrained-path quantum Monte Carlo (CPQMC) technique can accurately reproduce the phase diagram of this multiorbital one-dimensional model, paving the way to future CPQMC studies in systems with more challenging geometries, such as ladders and planes. The success of this approach relies on using the Hartree-Fock technique to prepare the trial states needed in CPQMC. We also study a simplified version of the model where the pair-hopping term is neglected and the Hund coupling is restricted to its Ising component. The corresponding phase diagrams are shown to be only mildly affected by the absence of these technically difficult-to-implement terms. This is confirmed by additional density matrix renormalization group and determinant quantum Monte Carlo calculations carried out for the same simplified model, with the latter displaying only mild fermion sign problems. We conclude that these methods are able to capture quantitatively the rich physics of the several orbital-selective Mott phases (OSMP) displayed by this model, thus enabling computational studies of the OSMP regime in higher dimensions, beyond static or dynamic mean-field approximations.

Vertical-strain-induced spin-splitting in zigzag graphene nanoribbons.

We report a first-principles study of the spintronic properties of zigzag graphene nanoribbons under vertical strain. An apparent spin-splitting of the energy band is obtained when a local deformation is created by the vertically applied strain. In particular, it is found that the spin-splitting is most obvious at the bottom of the conduction band. The value of the spin-splitting is related to the position, depth and size of the deformation. By changing the position of the local deformation from the edge to the center of the ribbon, the optimal position is obtained. Detailed calculations at the optimal position show that, for a given size, the spin-splitting value increases with the depth of the deformation, while for a given depth, the spin-splitting value decreases with the size of the deformation.