查看更多>>摘要：The observation of superconducting phases in transition metal nitride halides has sparked interest due to its unconventional and not yet fully understood mechanism. These materials have a layered structure, and can be exfoliated into quasi-two dimensional systems. The thinnest form of these materials are of particular interest for electric-double-layer field-effect transistor configurations. Here, we have studied the effect of charge doping on the structural and electronic structure of Zirconium-based nitride halides. We find that upon electron doping, the effective masses and the bands close to the Fermi energy change considerably. The effect of considering quasiparticles, with self energies within the G0W0 approximation, has also been addressed. This work aims to help build better models for understanding the superconducting properties of ZrNXs, and TMNXs in general.
查看更多>>摘要：An amorphous MnO2 and acetylene black composite (AMOA) was synthesized through a facile redox method. The composite presents a heterogeneous structure of MnO2 nanosheets anchoring on the surface of acetylene black tightly. The AMOA anode shows excellent stability during initial-stage cycles at different current densities for lithium-ion batteries. The discharge capacity can maintain at 968 mAh g-1 and 410 mAh g-1 at 1 and 5 A g-1 after 40 cycles, respectively. The excellent performance can be attributed to amorphous materials, which mitigate volume expansion and promote phase transition. Moreover, the amorphous material can remain amorphous structure after 40 cycles.
查看更多>>摘要：Solute-solvent interactions are often evaluated to understand and explain gas solubilities. This information is regularly used to interpret gas solubility and separation within ionic liquids (ILs). Here, we use several different quantum chemical and previous molecular dynamics simulation results to show that strong solute-solvent interactions neither lead to high solubility nor to high selectivity, with respect to other solutes. Instead, the solute-solvent interaction strength with different isolated IL ions is affected by the electrostatic extremes. Also, the solute-solvent interaction with different IL molecules is strongly correlated to the molecular volumes or polarizabilities (within a series of same-anion based ILs).
查看更多>>摘要：The activation of the PI3K signaling pathway is closely related to the formation of various cancers. However, four subtypes of PI3K have a high degree of sequence homology, which is challenging to develop isomeric selective inhibitors. In this work, MD simulations and binding affinity calculations are combined to elucidate the interaction mechanism of different inhibitors towards PI3K subtypes. Key residues, hydrophobic interactions, and hydrogen bonds forming between the receptor and inhibitor are pointed out, which is critical to the understanding of the binding selectivity. This work can provide a theoretical reference for the design of more promising selective inhibitors.
Kadhim, Adam K.Mohammad, Mohammad R.Abd Ali, Atheer, I
5页
查看更多>>摘要：Recently, Organometallic trihalide perovskites have been commonly studied owing to their outstanding optoelectronic characteristics. The current study uses reduced graphene (rGO) into perovskite solution as harvester layer for efficient mesoscopic perovskite solar cells (PSCs). We systematically investigated the impact of rGO additive on the optoelectronic performance properties of PSCs. The perovskite film with the rGO exhibited a dense and pinhole-free film with good crystalline nature. While, the devices without the rGO additive suffered from severe recombination process, which was investigated with photoluminescence (PL) spectroscopy. Consequently, the device with the rGO exhibited a power conversion efficiency (PCE) of 11.55%, together with an open voltage (Voc) of 0.934 V, a short current density (Jsc) of 17.67 mA/cm(2) and a fill-factor (FF) of 70%.
Zhu, Ji-HuaWu, Xian-YangMohamed, Ibrahim M. A.Xing, Feng...
5页
查看更多>>摘要：Calcined Mg/Al double hydroxide material (CDH) was prepared and investigated to stabilize the pH on the simulated concrete pore solution (SCPS) in addition to adsorb chlorides from the SCPS. The synthesized CDH material was investigated in terms of FESEM, XRD, and XPS techniques. The effect of CDH on the pH of SCPS was studied and the pH was successfully stabilized. The as-prepared CDH demonstrated improved Cl- adsorption in SCPS with maximum Cl- uptake capacity at 67.66 mg/g using 20 mmol/l as initial concentration. Additionally, the impedance analysis indicates the successful adsorption of chloride over the CDH electrode.
Mitro, S. K.Hossain, Khandaker MonowerAhmad, Sohail
8页
查看更多>>摘要：This work employs density functional theory to calculate the structural, electronic, and mechanical properties of SrCo1-xMxO3 (M = Cr, V, and Nb; x = 0 and 0.1), to explore the effects of doping elements. The thermodynamic and mechanical stability of the studied phases are manifested by the calculated formation enthalpy and elastic constants, respectively. The lager ionic radious of doping elements than that of Co enlarges the lattice parameters of SrCoO3. The indication of metallic behavior of pure and doped phases is justified by the band structure and density of states. The densely populated valence band carriers near the Fermi level are mostly responsible for the conducting nature of the systems under study. The present calculations demonstrate the ductile nature of pure and doped phases of SrCoO3, among which the pure phase is more ductile than that of other phases. Similarly, this phase also exhibits the highest anisotropic nature among all the studied phases, as evidenced by several anisotropy indices.
查看更多>>摘要：Intensity dependent nonlinear absorption transition is observed in novel 2-Nitroaniline - Poly (methylmethacrylate) electrospun nanofibers. Decrease in the nonlinear absorption coefficient and switch over in the sign of nonlinear absorption coefficient shows the strengthening of saturable absorption and weakening of two photon absorption with rise in excitation intensity. Emission studies indicate that addition of PMMA in the organic 2NA has altered the band structure and shows a strong green and red emission peaks. With the observed energy states, possible transition responsible for sequential two photon absorption is explained. 2NA-PMMA nanofiber will suitable for optical switching and power limiting devices.
查看更多>>摘要：Solubility reduction of elemental sulfur in H2S is the main reason of sulfur deposition in natural gas exploitation. In contrast to the usual approach in which the dissolution and diffusion processes of solid sulfur are simulated, a new computational model in which the aggregation process of S-8 molecules starting with a well-dispersed solution is proposed to predict the solubility of S-8 in H2S. Molecular dynamics simulations based on the new model produce reliable results compared to the measurements. Moreover, this model exhibits good efficiency and reproducibility, providing a useful tool for studying the sulfur deposition mechanism.
查看更多>>摘要：High-efficient SERS substrates containing dense hot spots were fabricated by assembling 3D Ag nanoflowers (AgNFs)@Au-FTO substrate by using citrate ions as the shape-guiding agent. The vertical growth of 3D AgNFs could be attributed to the synergistic effects of the concentration gradient layer of Ag+ and the density gradient of the charge carrier. Combined with the simulation result of FDTD method, the enhanced SERS sensitivity and repeatability of AgNFs@Au-FTO could be attributed to the enlarged specific surface area, and the improved density of hot spots contributed by the overlap between the vertically stacked AgNSs with a high population of sharp edges.
NSTL
Elsevier