Shear strain-induced structure relaxation of Ni Σ17 [110](223) grain boundary: A molecular dynamics simulation

The stabilization of grain boundaries (GBs) is beneficial for improving the stability and mechanical properties of nanocrystalline (NC) metals. Molecular dynamics (MD) calculations were performed to investigate the shear response of Ni [Formula: see text]17 [110](223) symmetrical tilt GB. It was found that under the action of shear, the nucleation and evolution of the GB source Shockley partial dislocations ultimately result in the low-energy-state transformation of the GB structure units (SUs). However, the Ag atom contained in the GB increases the shear stress and strain required for the GB relaxation, and the strain range for the GB relaxation is expanded, indicating the inhibitory effect of the Ag atom on the structural relaxation of Ni [Formula: see text]17 [110](223) GB. As the temperature increases from 10 K to 250 K, the structural relaxation of Ni [Formula: see text]17 [110](223) GB becomes easier to proceed. In addition to segregation-induced GB stabilization, strain-induced GB relaxation and the roles of foreign atom and temperature clarified in this work could provide several new entry points for stabilizing high-energy GBs.

Econometric approaches to forecasting financial support of socio-economic development of the region

In the given article it is noted that the level of forecasting of processes of social development is determined by the efficiency of planning and management of economy and other spheres. Social and economic forecasting of basic trends of social development allows use of special calculation and logic methods, giving the opportunity to determine parameters of functioning of separate elements of productive forces in their interrelation and interdependence. At the current stage of regional development of the state, the forecasting of the management of social-economic processes in the region is urgent, and the need for their improvement in order to obtain effective tools for determining the main guidelines and directions of regional policy. Predictions that include scientific justification should be central to the planned decisions of state authorities and the implementation of social-economic policies in the region, to determine the main directions of its future development, place and role in the national economy. The process of forming a modern system of forecasting regional development in Ukraine took place under conditions of a large-scale state transformation and reorganization. The change in the political regime and reform of the Ukrainian economy, which began in the 1990s, led to the inversion of the role of the territory in the system of public administration. Regions that previously had very limited rights in the agricultural sector, received the right to make political, economic, social, cultural and other decisions on their own. Economic forecasting is necessary for determining ways of society development and economic resources which provide its achievement, for revealing most likely and economically efficient variants of long-term, medium term and current plans, grounding main directions of economic and technical politics, forecasting the consequences of the made decisions and measures taken at present. Application of econometric models in economics gives the opportunity to distinguish and formally describe the most significant, the most essential relations of economic variables and objects, as well as to get new knowledge about the object in the inductive way. In such model, in the simplified form, by many assumptions, the main dependence between economic indicators is determined.

Raman analysis of the crystallinity degree for the local regions in Ge2Sb2Te5 films after laser exposure at different parameters

The evaluation of the crystallinity degree for the local regions in Ge2Sb2Te5 (GST) thin films after phase state transformation by laser pulses at 405 nm wavelength was analyzed using the Raman spectroscopy. The modes of laser radiation for controlling the reflectivity and transmissivity at 1550 nm telecommunication wavelength of the local regions in the GST film were established. The results obtained make it possible to implement the method of the completely optical control of the multilevel modulation of the optical signals for the integrated optics devices.

Decentralized finance and SME in Latin America

Latin America is undergoing a profound reorganization. Though the worst years of the recession seem tobe behind us, the future remains fraught with uncertainty. Latin American nations will need to adapt tooperating in an increasingly deregulated and open economy governed by market sovereignty in thecoming years. Commitment to market forces, on the other hand, should not entail the State ceasing tointervene in the economy, but rather redefining the scope and intensity of its engagement. Futurepublic policies should shift away from managing a basic reality defined by governmental laws andcontrols and toward managing a more complex environment defined by numerous actors, private andpublic, operating under competitive norms and interacting with one another. Within this broadercontext, decentralization processes emerge as a primary forum for state transformation. This articlediscusses the primary qualities that must be retained by an economic adjustment plan aimed atachieving compatible fundamental macroeconomic balances and ensuring democracy's survival. Second,the study argues for seeing the present trend toward decentralization not only as a political byproductof democratic consolidation, but as a crucial component of a broader strategy of positive adjustment.

Predicting a Kind of Unusual Multiple-States Dimerization-Modes Transformation in Protein PD-L1 System by Computational Investigation and a Generalized Rate Theory

The new cancer immunotherapy has been carried out with an almost messianic zeal, but its molecular basis remains unclear due to the complexity of programmed death ligand 1 (PD-L1) dimerization. In this study, a new and integral multiple dimerization-modes transformation process of PD-L1s (with a new PD-L1 dimerization mode and a new transformation path discovered) and the corresponding mechanism are predicted using theoretical and computational methods. The results of the state analysis show that 5 stable binding states exist in system. A generalized inter-state transformation rate (GITR) theory is also proposed in such multiple-states self-assembly system to explore the kinetic characteristics of inter-state transformation. A “drug insertion” path was identified as the dominant path of the PD-L1 dimerization-modes transformation. Above results can provide supports for both the relative drug design and other multiple-states self-assembly system from the theoretical chemistry perspective.

Application of CoMn/CoFe layered double hydroxide based on metal-organic frameworks template to activate peroxymonosulfate for 2, 4-dichlorophenol degradation

Metal-Organic Frameworks (MOFs) have unique properties and stable structure, which have been widely used as templates/precursors to prepare well-developed pore structure and high specific surface area materials. In this article, an innovative and facile method of crystal reorganization was designed by using MOFs as sacrificial templates to prepare LDH nano-layer sheet structure through a pseudomorphic conversion process under alkaline conditions. The obtained CoMn-LDH and CoFe-LDH catalysts broke the ligand of MOFs and reorganized the structure on the basis of retaining a high specific surface area and a large number of pores, which have higher specific surface area and well-developed pore structure than LDH catalysts prepared by traditional methods, and thus provide more active sites to activate PMS. Due to the unique framework structure of MOFs, the MOF derived CoMn-LDH and CoFe-LDH catalysts could provide more active sites to activate PMS, and achieve a 2, 4-dichlorophenol (2, 4-DCP) degradation of 99.3% and 99.2% within 20 min, respectively. Besides, the two LDH catalysts displayed excellent degradation performance for bisphenol A (BPA), ciprofloxacin (CIP) and 2, 4-dichlorophenoxyacetic acid (2, 4-D). XPS indicated that the valence state transformation of metal elements participated in PMS activation. EPR manifested sulfate radical () and singlet oxygen (1O2) were the main species for degrading pollutants. In addition, after the three-cycle experiment, the CoMn-LDH and CoFe-LDH catalysts also showed long-term stability with a slight activity decrease in the third cycle. The phytotoxicity assessment determined by the germination of mung beans proved that PMS activation by MOFs-derived LDH catalyst can basically eliminate the phytotoxicity of 2, 4-D solution. This research not only developed high-activity LDH catalysts for PMS activation, but also expanded the environmental applications of MOFs derivants.