Unraveling the Oxidation Behaviors of MXenes in Aqueous Systems by Active-Learning-Potential Molecular-Dynamics Simulation

MXenes are 2D materials with great potential in various applications. However, the degradation of MXenes in humid environments has become a main obstacle in their practical use. Here we combine deep neural networks and an active learning scheme to develop a neural network potential (NNP) for aqueous MXene systems with ab initio precision but low cost. The oxidation behaviors of super large aqueous MXene systems are investigated systematically at nanosecond timescales for the first time. The oxidation process of MXenes is clearly displayed at the atomic level. Free protons and oxides greatly inhibit subsequent oxidation reactions, leading to the degree of oxidation of MXenes to exponentially decay with time, which is consistent with the oxidation rate of MXenes measured experimentally. Importantly, this computational study represents the first exploration of the kinetic process of oxidation of super-sized aqueous MXene systems. It opens a promising avenue for the future development of effective protection strategies aimed at controlling the stability of MXenes.     

Degradation of the blends of natural and synthetic copolyesters in different natural environments

The paper presents results of the biodegradation of the blends of natural and synthetic copolyesters in two different natural environments. Environmental degradation took place in compost with activated sludge at sewage farm and - for comparison - in the Baltic Sea in Gdynia Harbour. Degradation of these blends was monitored for 16 weeks in compost and for 6 weeks in sea water. The changes in macroscopic features of surface and the weight loss of the samples were measured during the performed experiment. The characteristic parameters of compost and sea water were also controlled during all incubation time and their influence on the rate of biodegradation is discussed. The results of this study revealed that the natural aliphatic copolyester i.e. 3-hydroxybutyrate-co-3-hydroxyvalerate (PHBV) and its blends with the synthetic aliphatic-aromatic copolyester of 1,4-butandiol with adipic and terephthalic acids degrade faster in compost than in sea water. The rate of the biodegradation process depends on the composition of blends and different abiotic parameters of compost and sea water.     

Influence of Bis-NHC Ligand on Platinum-Catalyzed Hydrosilylation of Internal Alkynes

Synthesis and characterization of a new bifunctional N-heterocyclic carbene precursor with sterically expanded substituents is described. The obtained NHC is employed in the catalytic system for hydrosilylation of internal alkynes providing a fully selective and effective process in mild conditions under air. Comparison of the performance of the newly developed catalytic system with its analogs based on monofunctional NHC ligands proves that the presence of two metal atoms and the proper design of the steric environment around the metal center ensure a definitely greater activity in the hydrosilylation process.     

Theorems of Wolff–Denjoy type for semigroups of nonexpansive mappings in geodesic spaces

We show that if $S={\{f_t:Y\to Y\}}_{t\ge 0}$ is a one-parameter continuous semigroup of nonexpansive mappings acting on a complete locally compact geodesic space $(Y,d)$ that satisfies some geometric properties, then there exists $\xi \in \partial Y$ such that S converge uniformly on bounded sets of Y to ξ. In particular, our result applies to strictly convex bounded domains in ${\mathbb{R}}^n$ or ${\mathbb{C}}^n$ with respect to a large class of metrics including Hilbert's and Kobayashi's metrics.     

A novel synthesis of α,β-unsaturated phosphonates

A stereoselective synthesis of α,β-unsaturated phosphonates based on the reaction of S-(β-oxoalkyl)-dithiophosphates and Se-(β-oxoalkyl)selenophosphates with sodium dialkyl phosphites is described.     

Characterizations of derivations on spaces of smooth functions

Aequationes mathematicae - We provide a list of equivalent conditions under which an additive operator acting on a space of smooth functions on a compact real interval is a multiple of the derivation.