Impacts of Vinyl Group on the Diffusion and Thermal Properties of Branched Silicon-Containing Arylacetylene Resins by Molecular Dynamics Simulations.

Branched-structure polyarylacetylene resins with low curing temperatures and excellent thermal stability are promising candidates for high-performance resin-matrix composites. In this work, the effects of different vinyl/acetylene group ratios on the thermal properties of star-shaped silicon-containing arylacetylene (SSA) resins and branched silicon-containing arylacetylene (BSA) resins were investigated by molecular dynamics simulations. The calculated interaction energies, diffusion behaviors, and glass transition temperatures () indicated that an increase in the vinyl/acetylene group ratio positively affected the rheological and thermal properties of the branched resins.

A hydrogen passivation strategy for the electrocatalytic chlorine evolution reaction on metal-organic frameworks: a theoretical insight.

The chlorine evolution reaction (CER) is a crucial solution for treating chlorine-containing wastewater, a type of wastewater generated during the chemical production process. Electrocatalysts applied are mainly dimensionally stable anodes (DSAs) such as precious metals and their oxides. In order to reduce the amounts of rare metals in the catalysts and to improve the catalytic performance, a hydrogen-passivated transition metal site strategy based on a metal-organic framework, TM(THT) (TM = Mn, Fe, Co, Ni, Tc, Ru, Rh, Pd, Re, Os, Ir, Pt), was proposed to force the CER to proceed at the sulfur (S) site.

Upcycling Waste Polyethylene Terephthalate to Produce Nitrogen-Doped Porous Carbon for Enhanced Capacitive Deionization.

Porous carbon with a high surface area and controllable pore size is needed for energy storage. It is still a significant challenge to produce porous carbon in an economical way. Nitrogen-doped porous carbon (N-PC) was prepared through carbonization of a mixture of waste PET-derived metal-organic frameworks (MOFs) and ammonium.

Temperature and pressure effects on the decomposition mechanisms of 2,6-diamino-3,5-dinitropyrazine-1-oxide crystal: ab initio molecular dynamics study.

Context: The decomposition process of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) crystal at high temperatures (2500 and 3390 K) and detonation pressure of 33.4 GPa coupled with temperatures were studied by ab initio molecular dynamics simulations. The results show that the initial decomposition mechanism of LLM-105 is the same under different conditions.

Yap methylation-induced FGL1 expression suppresses anti-tumor immunity and promotes tumor progression in KRAS-driven lung adenocarcinoma.

Background: Despite significant strides in lung cancer immunotherapy, the response rates for Kirsten rat sarcoma viral oncogene homolog (KRAS)-driven lung adenocarcinoma (LUAD) patients remain limited. Fibrinogen-like protein 1 (FGL1) is a newly identified immune checkpoint target, and the study of related resistance mechanisms is crucial for improving the treatment outcomes of LUAD patients. This study aimed to elucidate the potential mechanism by which FGL1 regulates the tumor microenvironment in KRAS-mutated cancer.

Si@SbN: a promising solar photocatalyst for the reduction of NO.

Si@SbN, a highly promising visible-light photocatalyst for the NO reduction reaction (NORR), was studied by performing first-principles calculations. A novel design concept of the Si electron configuration applied to metal-free active sites has been explored. This Si-altered SbN enhances chemical NORR activity without taking into account complicated reaction mechanisms, facilitating the development of catalysts.

A new dual-functional strategy to desensitize and sense the explosive and toxic 1,3,5-trinitro-1,3,5-triazinane by cyclo[n]carbons (n = 10,14,18).

Context: In this work, in order to find new strategy to solve the safe problem of one famous high energy compound 1,3,5-trinitro-1,3,5-triazinane (RDX) under the impact and static electricity environment, cyclo[n]carbons (n = 10, C; n = 14, C; n = 18, C) were employed to construct novel energetic composites (RDX@C, RDX@C, RDX@C) with RDX for the first time. The investigated results showed that C, C and C all can form stable composites with RDX through a exothermal process. Three cyclo[n]carbons could not only decrease the impact sensitivity of RDX by decreasing the positive ESP values and transferring the HPV region.

Molecular dynamics simulating the effects of Shockley-type stacking faults on the radiation displacement cascades in 4H-SiC.

Four-layer hexagonal silicon carbide (4H-SiC) is a promising material for high-temperature and radiation-rich environments due to its excellent thermal conductivity and radiation resistance. However, real 4H-SiC crystals often contain Shockley-type stacking faults (SSF), which can affect their radiation resistance. This study employed molecular dynamics (MD) simulation method to explore the effects of SSF on radiation displacement cascades in 4H-SiC.

A cobalt porphyrin-bridged covalent triazine polymer-derived electrode for efficient hydrogen production.

Pronounced compositional regulation and microstructure evolution have a significant influence on hydrogen electrocatalysis. Herein, for the first time, we demonstrate that N,Co-codoped carbon supported CoN nanoparticles (CoN/N,Co-C-800) derived from a nitrogen-rich porphyrin-bridged covalent triazine polymer (CoTAPPCC) are an effective electrocatalyst for the HER in 1.0 M KOH when compared to CoCoO/N,Co-C-900 (pyrolysis at 900 °C) and CoO/N,Co-C-1000 (pyrolysis at 1000 °C).

Simulations of Femtosecond-Laser Near-Field Ablation Using Nanosphere under Dynamic Excitation.

Femtosecond lasers have garnered widespread attention owing to their subdiffraction processing capabilities. However, their intricate natures, involving intrapulse feedbacks between transient material excitation and laser propagation, often present significant challenges for near-field ablation predictions and simulations. To address these challenges, the current study introduces an improved finite-difference time-domain method (FDTD)-plasma model (plasma)-two-temperature model (TTM) framework for simulating the ablation processes of various nanospheres on diverse substrates, particularly in scenarios wherein dynamic and heterogeneous excitations significantly influence optical-field distributions.

Identification and Comprehensive Analysis of circRNA-miRNA-mRNA Regulatory Networks in A2780 Cells Treated with Resveratrol.

Ovarian cancer (OC) is one of the most commonplace gynecological malignancies. This study explored the effects of resveratrol (RES) on OC cell proliferation and apoptosis. Proliferation activity was measured for A2780 cells treated with RES for 24 h and 48 h at concentrations of 0, 10, 25, 50, 75, 100, 150, 200, and 300 μM.

Thermal curing mechanisms and cross-linking network structure of a novel silicon-containing arylacetylene resin with 2,7-diethynylnaphthalene unit.

Silicon-containing arylacetylene resin and its composites have attracted great interest as emerging heat-resistant materials, but their curing mechanisms and products are still elusive. In this work, the influences of the terminal and inner acetylenes on the curing mechanisms of silicon-containing arylacetylene resin with 2,7-diethynylnaphthalene were first identified by density functional theory. Two reaction pathways were proposed and their products include polyenes, anthracene dimers, and benzene trimers.

Novel metalloporphyrin covalently functionalized polyphosphazene nanotubes for boosting the hydrogen evolution reaction.

Herein, we demonstrate the first example of a novel electrocatalytic hybrid system (CoTPP-PZSNT) with a push-pull motif to boost hydrogen evolution reaction (HER) activity. CoTPP-PZSNT exhibits an efficient HER activity, with overpotentials of 157 and 109 mV at 10 mA cm in 1.0 M KOH and 0.

An empirical study of the flag rugby game programme to promote gross motor skills and physical fitness in 5-6 year old preschool children.

In order to investigate the effects of a flag rugby game programs on the development of gross motor skills and physical fitness in 5-6 year old preschool children. An overall random sampling method was adopted to select 56 preschoolers aged 5-6 years from class A and class B,class A was the ExG (28) implemented a flag rugby games intervention program,and class B was the ConG (28) implemented a regular physical education program,with a 12-week intervention period.The content and requirements of the experimental intervention program were determined through a systematic analysis method, and the subjects' gross motor skills level was tested using the TGMD-3, and their physical fitness level was measured using China's fifth national physical fitness monitoring of early childhood (3-6 years) component.

Recent progress in the advanced strategies, rational design, and engineering of electrocatalysts for nitrate reduction toward ammonia.

Ammonia is a valuable feedstock for most chemicals, pharmaceuticals, and fertilizer products. It is a promising carbon-free energy source. Under severe experimental circumstances (high temperature and high pressure), ammonia is manufactured industrially using the standard Haber-Bosch process.

Incentive policy for the comprehensive development of young medical talents: an evolutionary game study.

Introduction: Currently in China, there is a lack of well-defined and viable incentive mechanisms at the governmental and hospital levels to support the development of young medical talents, thereby hindering their growth Existing studies primarily investigate the current state and trajectory of incentives, yet they inadequately address the distinctive characteristics of various stakeholders involved in medical talent incentive processes, particularly the lack of research on incentive mechanisms with Chinese attributes.

Methods: This study adopts evolutionary game theory to investigate the dynamics of replication and the strategies for achieving evolutionary stability in the comprehensive development of young medical talents, considering both scenarios with and without supportive policies.

Results: In the absence of any supportive policy measures, the evolutionarily stable strategy (ESS) point is (0,0), the unstable equilibrium point is (1,1), and the saddle points are (0,1), (1,0).

Effects of Nanoparticle Size on the Thermal Decomposition Mechanisms of 3,5-Diamino-6-hydroxy-2-oxide-4-nitropyrimidone through ReaxFF Large-Scale Molecular Dynamics Simulations.

ReaxFF-lg molecular dynamics method was employed to simulate the decomposition processes of IHEM-1 nanoparticles at high temperatures. The findings indicate that the initial decomposition paths of the nanoparticles with different sizes at varying temperatures are similar, where the bimolecular polymerization reaction occurred first. Particle size has little effect on the initial decomposition pathway, whereas there are differences in the numbers of the species during the decomposition and their evolution trends.

A trusted medical data sharing framework for edge computing leveraging blockchain and outsourced computation.

Traditional cloud-centric approaches to medical data sharing pose risks related to real-time performance, security, and stability. Medical and healthcare data encounter challenges like data silos, privacy breaches, and transmission latency. In response to these challenges, this paper introduces a blockchain-based framework for trustworthy medical data sharing in edge computing environments.

Acenaphthenediimine complex-bridged porphyrin porous organic polymer with enriched active sites as a robust water splitting electrocatalyst.

To realize efficient water splitting, a highly promising hydrogen evolution reaction (HER) electrocatalyst is needed for the generation of hydrogen. Herein, we demonstrate a novel acenaphthenediimine complex-bridged porphyrin porous organic polymer (NiTAPP-NiACQ) with enriched active metal sites and hierarchical pores. The as-prepared NiTAPP-NiACQ exhibits good long-term durability and remarkable HER performance in 1.