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The distribution of fluorocarbon surfactants potassium perfluoro (2-ethoxyethane) sulfonate (PESK) in 3.4% NaCl solution was studied using molecular dynamics (MD) simulation method. During the MD simulation, it was observed that the PES−in the bulk solution spontaneously move to the water/gas interface. According to the change in the number of water molecules within 0.35 nm of PES−, it can be inferred that the solution has basically reached equilibrium when the simulation reaches 40 ns. At this moment, the vast majority PES−are distributed at the air/water surface, the fluorocarbon chain is facing toward the gas phase, while the sulfonic acid radical faces toward the water, and there are about 12 water molecules within 0.35 nm of each PES−, a very small quantity of PES−still in the bulk solution. Compared with K+, Na+is more likely bound to PES−, and this is confirmed by RDF and number density distribution analysis. The weak intermolecular interactions were analyzed by the IGMH method, and the interaction energy between PES−and water mainly comes from the h-bonds formed by the oxygen atom in the sulfonic acid group and hydrogen atom in water molecules; there is only van der Waals interaction between fluorine atoms and water molecules.

We used the molecular dynamics method to simulate the behavior of potassium perfluorohexanesulfonate (KPFOS) in water/gas system. The results indicate that PFOS−can spontaneously migrate to the water/gas interface and form a layered structure with hydrophobic tail chains facing the gas phase and hydrophilic sulfonic acid groups immersed in the water phase, while some PFOS−molecules within the solution formed spherical micelles. Both the number density and charge density distributions confirm that PFOS−and K+are mainly distributed at the water/gas interface, and a small amount of PFOS−and K+are distributed in the bulk solution. Based on the results of radial distribution function, the probability of K+appearing near oxygen atoms in PFOS−is very high due to electrostatic attraction. Based on the IGMH analysis, the oxygen atoms in PFOS−can form multiple hydrogen bonds with adjacent water molecules, while there is only weak van der Waals interaction between K+and water molecules.

As an efficient method for lowering carbon emissions, sealing carbon dioxide (CO2) on the seabed with CO2hydrates has gained extensive interest from researchers in recent decades. Unfortunately, the underwater environment is not always quiet and peaceful, and crustal movement may impair the storage environment, making it unsuitable for storing CO2. To better understand how CO2hydrates change when subjected to external forces at the molecular level, we used the molecular dynamics method to simulate the behavior of stable and unstable CO2hydrates under squeezing and stretching conditions, respectively. According to the results, a significant amount of CO2is released alongside the transformation of a huge number of solid water molecules into liquid during the squeezing process. In the stretching process, the CO2hydrate can be pulled apart rapidly, with only a small area of the hydrate cage being damaged and some CO2escaping, and only the water molecules near the fracture surface changing from solid to liquid state. The three-body order parameter (F3) and the four-body order parameter (F4), water molecules number in different phase, and the hydrate cage number, all demonstrate the process of water molecules transitioning from solid hydrate form to liquid state. It can be concluded that, to avoid massive CO2emissions, it is necessary to anticipate geological changes and choose suitable hydrate storage sites in advance. In addition, new advancements in CO2conversion technology is necessary for safeguarding our planet.

Abstract

The LiCoO2films were directly deposited on stainless steel (SS) using medium-frequency magnetron sputtering, and the effects of annealing parameters, such as ambiences, temperatures, holding times, and heating rates, were systematically compared based on surface morphologies, crystal structures, and electrochemical properties. The results demonstrate that an aerobic atmosphere with 3.5 Pa is the most important parameter to maintain the performance of LiCoO2films. The influence of the annealing temperature (>550 °C) ranks second because the formed (101) or (104) planes of LiCoO2facilitate Li+migration. A short holding time of 20 min and a moderate heating rate of 3 °C/min are selected to reduce the oxidation or inter-diffusion between the LiCoO2films and the SS substrate. Finally, the optimal annealing process is confirmed and corresponds to the initial discharge capacity of 37.56 µA h/(cm2µm) and the capacity retention of 83.81% at the 50th cycle.

The strong influences of temperature and vacuum on the optical properties of In0.3Ga0.7As surface quantum dots (SQDs) are systematically investigated by photoluminescence (PL) measurements. For comparison, optical properties of buried quantum dots (BQDs) are also measured. The line-width, peak wavelength, and lifetime of SQDs are significantly different from the BQDs with the temperature and vacuum varied. The differences in PL response when temperature varies are attributed to carrier transfer from the SQDs to the surface trap states. The obvious distinctions in PL response when vacuum varies are attributed to the SQDs intrinsic surface trap states inhibited by the water molecules. This research provides necessary information for device application of SQDs as surface-sensitivity sensors.

•Breast cancer is the main cause of cancer-related deaths in women.•Microproteins, comprising about 100 amino acids, have been demonstrated to play important roles in biology and disease.•TRPC5OS is encoded by short transient receptor potential channel 5 opposite strand as a microprotein of 111 amino acids, and predicted to correlate with tumor metabolic reprogramming.•Here we aim to elucidate the function of TRPC5OS in aberrant metabolism mediated tumorigenesis.•Our study demonstrated that TRPC5OS promotes breast tumorigenesis by ENO1/PI3K/Akt-mediated metabolic reprogramming.•TRPC5OS might be an independent prognostic marker and potential therapeutic target for breast cancer patients.

Breast cancer is very heterogeneous and the most frequently diagnosed cancer worldwide, and precise therapy targeting specific subtypes may improve the survival rates of breast cancer patients. In this study, we designed a biomimetic vesicle by camouflaging catalytic DNA machinery with a breast cancer cell membrane, which enabled the molecular classification of circulating exosomes for subtype-based diagnosis through homotypic recognition. In addition, the vesicles specifically targeted and fused with breast cancer exosomes with phenotypic homology and manipulated the DNA machinery to amplify electrochemical signaling using exosomal RNA as an endogenous trigger. The biomimetic vesicles prepared with MCF-7 cancer cell-derived membranes were shown to recognize estrogen receptor-positive breast cancer exosomes and exhibited a low detection limit of 557 particles mL–1with microRNA-375 used as the endogenous biomarker. Furthermore, the biomimetic vesicles prepared with MDA-MB-231 cancer cell-derived membranes displayed satisfactory performance in a homotypic analysis of triple-negative breast cancer exosomes with a potential therapeutic target, PD-L1 mRNA, used as the endogenous biomarker. Most importantly, cross-validation experiments confirmed the high accuracy and selectivity of this homotypic recognition-driven analysis for molecular subtyping of breast cancer. When applied to clinical samples of breast cancer patients, the vesicles demonstrated feasibility and reliability for evaluating the molecular features of cancer cell-derived exosomes and enabled stage-specific monitoring of breast cancer patients because the electrochemical signals showed a positive correlation with disease progression. Therefore, this work may provide new ideas for the precise diagnosis and personalized treatment of breast cancer patients throughout the whole disease process.