Mcbridelandry5111

Nanofluidics is an emerging field offering innovative solutions for energy harvesting and desalination. The efficiency of these applications depends strongly on liquid-solid slip, arising from a favorable ratio between viscosity and interfacial friction. Using molecular dynamics simulations, we show that wall slip increases strongly when water is cooled below its melting point. For water on graphene, the slip length is multiplied by up to a factor of five and reaches 230 nm at the lowest simulated temperature, T ∼ 225 K; experiments in nanopores can reach much lower temperatures and could reveal even more drastic changes. The predicted fast increase in water slip can also be detected at supercoolings reached experimentally in bulk water, as well as in droplets flowing on anti-icing surfaces. We explain the anomalous slip behavior in the supercooled regime by a decoupling between viscosity and bulk density relaxation dynamics, and we rationalize the wall-type dependence of the enhancement in terms of interfacial density relaxation dynamics. While providing fundamental insights on the molecular mechanisms of hydrodynamic transport in both interfacial and bulk water in the supercooled regime, this study is relevant to the design of anti-icing surfaces, could help explain the subtle phase and dynamical behaviors of supercooled confined water, and paves the way to explore new behaviors in supercooled nanofluidic systems.A nacnac-based tridentate ligand containing a picolyl group (L) was employed to isolate chlorogermylene (1). The reaction of 1 with another equivalent of GeCl2·dioxane surprisingly gave pyridylpyrrolide-based chlorogermylene (2) via C-N bond cleavage and C-C coupling, while with AlCl3, it afforded a transmetalated product, 4. The reaction of L with AlH3·NMe2Et led to an unusual cyclohexane type six-membered dialane heterocycle (5).The effect of systematic modification of the axial ligand field X on Ueff values in Yb(iii)-based SIMs, [Yb(Ph3PO)4X2]X' (X, X' = NO3 (1), OTf (2) and X = I/Br/Cl; X' = I3 (3)), whose equatorial Ph3PO ligation remains unchanged, has been investigated. Combined magnetic studies coupled with ab initio calculations reveal weakening of the axial ligand fields leading to the increase in the energy barrier, apart from suggesting the operation of different relaxation pathways.By rationally controlling hydrothermal conditions, three new inorganic-organic hybrid polyoxovanadates (POVs) [Ni2(1-vIM)7H2O][V4O12]·H2O (1), [Cu2(1-vIM)8][V4O12]·H2O (2) and [Co(1-vIM)H2O][VO3]2 (3) (1-vIM = 1-vinylimidazole) have been synthesized and thoroughly characterized by single X-ray diffraction (SXRD), powder X-ray diffraction (PXRD), infrared spectroscopy (FT-IR), and elemental analyses (EA). Interestingly, complexes 1 and 2 have similar structures including [V4O12]4- clusters; complex 3, however, was isolated as a structure by including the [VO3]22- cluster under a different synthetic condition compared with those of 1 and 2. Both complexes 1 and 2 display an interesting 3D supramolecular structure, and complex 3 shows a 2D two parallel networks supramolecular structure linked by a [Co2O2] unit due to the different coordination environments of the central metals. Three inorganic-organic hybrid POVs as heterogeneous catalysts are active in the selective oxidation of sulfides to produce sulfoxides or sulfones with high conversion and high selectivity (up to 99.5% for sulfoxides and 98.5% for sulfones respectively catalyzed by 1). Complex 1 is also used as catalyst in the oxidative CEES (2-chloroethyl ethyl sulfide, a sulfur mustard simulant) abatement with high activity and selectivity toward the corresponding sulfoxide. Moreover, complex 1 can be reused at least three times in sulfoxidation reactions without losing its activity.By employing mixed ligands, a new trinuclear dysprosium complex [Dy3(dbm)3(L)4](ClO4)2·CH2Cl2·2MeOH (1, Hdbm = dibenzoylmethane; HL = 2-methoxy-6-((quinolin-8-ylimino)methyl)phenol) was synthesized by a one-pot reaction. According to structural characterization, all the 8-coordinated Dy(iii) sites are well arranged with slightly distorted square antiprism (D4d) geometries. Magnetic measurements reveal that 1 exhibits typical single-molecule magnetic behavior at zero magnetic field and shows rarely open hysteresis loops up to 3 K among open-ring Dy3 SMMs, where the relaxation time remains very stable under the protection from the Dy-Dy magnetic coupling in the open-ring arrangement of Ising spins.The molecular tailoring approach is recognized to be an efficient tool for quantifying the strength of the push-pull effect in molecules with internal charge transfer.A new cyclopropanation reaction of allyl phosphates with lithium phosphides has been developed to give cyclopropylphosphines through the formation of both a C-P bond and a cyclopropane ring at the same time, and high selectivity toward cyclopropanation over allylic substitution has been realized by conducting the reaction in the presence of HMPA.Nanoporous atom-thick two-dimensional materials with uniform pore size distribution and excellent mechanical strength have been considered as the ideal membranes for hydrogen purification. Here, our first-principles structure search has unravelled four porous boron nitride monolayers (m-BN, t-BN, h'-BN and h-BN) that are metastable relative to h-BN. Especially, h'-BN consisting of B6N6 rings exhibits outstanding selectivity and permeability for hydrogen purification, higher than those of common membranes. Importantly, h'-BN possesses the mechanical strength to sustain a stress of 48 GPa, which is two orders of magnitude higher than that (0.38 GPa) of a recently reported graphene-nanomesh/single-walled carbon nanotube network hybrid membrane. The excellent selectivity, permeability and mechanical strength make h'-BN an ideal candidate for hydrogen purification.Graphite carbon nitride (GCN), which can be regarded as a nitrogen heteroatom-substituted graphite framework, has attracted great attention as a new 2D layered structure material with semiconductor electronic characteristics. Using molecular dynamics simulations, the in-plane thermal conductivity and cross-plane thermal resistance of two GCN structures (i.e., triazine-based and heptazine-based) are investigated. Sirtinol solubility dmso Our results show that the in-plane thermal conductivities of the triazine-based and heptazine-based GCN monolayers along the armchair direction are 55.39 and 17.81 W m-1 K-1, respectively. The cross-plane thermal resistance decreases with increasing layer number and reaches asymptotic values of 3.6 × 10-10 and 9.3 × 10-10 m2 K W-1 at 40 layers for triazine-based and heptazine-based GCN, respectively. The in-plane thermal conductivity can be effectively manipulated by changing the temperature and applying strain, while it is insensitive to the number of layers, which is in sharp contrast to that of graphene.