Extraordinary lattice thermal conductivity of gold sulfide monolayers.

Gold sulfide monolayers (α-, ß-Au2S, α-, ß-, γ-AuS) have emerged as a new class of two-dimensional (2D) materials with appealing properties such as high thermal and dynamical stability, oxidation resistance, and excellent electron mobility. However, their thermal properties are still unexplored. In this study, based on first-principles calculations and the Peierls-Boltzmann transport equation, we report the lattice thermal conductivity (κ) and related phonon thermal properties of all members of this family. Our results show that gold sulfide monolayers have lattice thermal conductivity spanning almost three orders of magnitude, from 0.04 W m-1 K-1 to 10.62 W m-1 K-1, with different levels of anisotropy. Particularly, our results demonstrate that ß-Au2S with ultralow κ aa = 0.06 W m-1 K-1 and κ bb = 0.04 W m-1 K-1 along the principal in-plane directions, has one of the lowest κ values that have been reported for a 2D material, well below that of PbSe. This extremely low lattice thermal conductivity can be attributed to its flattened phonon branches and low phonon group velocity, high anharmonicity, and short phonon lifetimes. Our results may provide insight into the application of gold sulfide monolayers as thermoelectric materials, and motivate future κ measurements of gold sulfide monolayers.

A Quantitative EEG Toolbox for the MNI Neuroinformatics Ecosystem: Normative SPM of EEG Source Spectra.

The Tomographic Quantitative Electroencephalography (qEEGt) toolbox is integrated with the Montreal Neurological Institute (MNI) Neuroinformatics Ecosystem as a docker into the Canadian Brain Imaging Research Platform (CBRAIN). qEEGt produces age-corrected normative Statistical Parametric Maps of EEG log source spectra testing compliance to a normative database. This toolbox was developed at the Cuban Neuroscience Center as part of the first wave of the Cuban Human Brain Mapping Project (CHBMP) and has been validated and used in different health systems for several decades. Incorporation into the MNI ecosystem now provides CBRAIN registered users access to its full functionality and is accompanied by a public release of the source code on GitHub and Zenodo repositories. Among other features are the calculation of EEG scalp spectra, and the estimation of their source spectra using the Variable Resolution Electrical Tomography (VARETA) source imaging. Crucially, this is completed by the evaluation of z spectra by means of the built-in age regression equations obtained from the CHBMP database (ages 5-87) to provide normative Statistical Parametric Mapping of EEG log source spectra. Different scalp and source visualization tools are also provided for evaluation of individual subjects prior to further post-processing. Openly releasing this software in the CBRAIN platform will facilitate the use of standardized qEEGt methods in different research and clinical settings. An updated precis of the methods is provided in Appendix I as a reference for the toolbox. qEEGt/CBRAIN is the first installment of instruments developed by the neuroinformatic platform of the Cuba-Canada-China (CCC) project.

Hybrid MIL-101(Cr)@MIL-53(Al) composite for carbon dioxide capture from biogas.

In this study, hybrids of nanoporous MIL-101(Cr) and MIL-53(Al) were synthesized using a hydrothermal method for various time periods, ranging from 8 to 40 h. The prepared materials were characterized by powder X-ray diffraction (PXRD) and elemental analysis, and their specific surface areas were measured by N2 sorption at 77 K using the Brunauer-Emmett-Teller (BET) method. To investigate the practical application of these materials, the pure carbon dioxide and methane adsorption capacities of the samples were determined using the volumetric method. The Langmuir model was used to fit the CO2 and CH4 isotherms. Extended Langmuir (EL) equations and the ideal adsorbed solution theory (IAST) models were used to obtain the CO2/CH4 selectivity. The sample with the highest BET specific surface area was selected as a candidate for further investigations. The thermal stability of the selected sample was investigated by thermogravimetric analysis (TGA). Scanning electron microscopy (SEM) was used to characterize the sample morphology. XRD results showed that the sample synthesized over the shortest time corresponded to MIL-101(Cr), while the sample synthesized over the longest time was in agreement with MIL-53(Al). Samples synthesized for time periods between these two limits were assumed to be composites of both MIL-53(Al) and MIL-101(Cr). TGA results indicated that the hybrid materials were thermally stable at temperatures about 100 °C higher than for pure MIL-101(Cr). The BET specific surface area (1746 m2 g-1) and CO2 adsorption capacity (16 mmol g-1) of the selected hybrid sample were about 50% and 35% higher, respectively, compared with those of pure MIL-53(Al), but 30% and 20% lower, respectively, compared with those of pure MIL-101(Cr). Binary adsorption modeling showed the high selectivity of the MIL-101(Cr) and MIL-53(Al) hybrid material for CO2 with a minimum separation factor of about 60 at 298 K. This value was much higher than those reported previously and those observed in this work for the original MIL-101(Cr) or MIL-53(Al). These results demonstrated that the hybrid of MIL-101(Cr) and MIL-53(Al) was a promising material for selective CO2 capture from natural and biogas.

Effects of biaxial tensile strain on the first-principles-driven thermal conductivity of buckled arsenene and phosphorene.

Strain engineering is an effective way to tune the thermal and electrical properties of novel two-dimensional (2D) materials. In this work, first-principles density functional theory (DFT) is used to systematically investigate the strain-dependent lattice thermal conductivity and phonon properties of buckled arsenene and phosphorene, which are the 2D materials with the highest thermal conductivities among monolayers in group-VA. We implemented an iterative self-consistent solution to the Peierls-Boltzmann transport equation (PBTE). Our results showed that the thermal conductivity in both monolayers exhibits an up-and-down behavior when biaxial tensile strain is applied in the range from 0% to 9%. The peak values in the thermal conductivities occur at 5% of strain in arsenene and 3% in phosphorene, with the maximum conductivities of strained arsenene and phosphorene being 1.4 and 1.2 times higher than those of unstrained samples, respectively. We provide a rigorous description of the underlying phonon physics responsible for these thermal responses to strain, addressing the interplay between phonon group velocities, heat capacities, and relaxation times. The acoustic-optical phonon band gaps in arsenene and phosphorene were found to reduce with strain, being the reduction more significant in phosphorene. Our results also showed that the use of the single mode relaxation time approximation (SMRTA) predict substantially lower thermal conductivities for arsenene and phosphorene than those predicted by the iterative solution of the PBTE.