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Osborn Fulton posted an update 5 months, 4 weeks ago
While we find that the correlation hole effect is enhanced under confinement, it is not as pronounced as the linear polymers under 2D confinement. Finally, we show that chain dynamics far above Tg are primarily affected by the friction from walls based on the monomeric friction coefficient we get from the Rouse mode analysis.Coulomb explosion velocity-map imaging is a new and potentially universal probe for gas-phase chemical dynamics studies, capable of yielding direct information on (time-evolving) molecular structure. The approach relies on a detailed understanding of the mapping between the initial atomic positions within the molecular structure of interest and the final velocities of the fragments formed via Coulomb explosion. Comprehensive on-the-fly ab initio trajectory studies of the Coulomb explosion dynamics are presented for two prototypical small molecules, formyl chloride and cis-1,2-dichloroethene, in order to explore conditions under which reliable structural information can be extracted from fragment velocity-map images. It is shown that for low parent ion charge states, the mapping from initial atomic positions to final fragment velocities is complex and very sensitive to the parent ion charge state as well as many other experimental and simulation parameters. For high-charge states, however, the mapping is much more straightforward and dominated by Coulombic interactions (moderated, if appropriate, by the requirements of overall spin conservation). This study proposes minimum requirements for the high-charge regime, highlights the need to work in this regime in order to obtain robust structural information from fragment velocity-map images, and suggests how quantitative structural information may be extracted from experimental data.Temperature governs the motion of molecules at the nanoscale and thus should play an essential role in determining the transport of water and ions through a nanochannel, which is still poorly understood. This work devotes to revealing the temperature effect on the coupling transport of water and ions through a carbon nanotube by molecular dynamics simulations. A fascinating finding is that the ion flux order changes from cation > anion to anion > cation with the increase in field strength, leading to the same direction change of water flux. The competition between ion hydration strength and mobility should be a partial reason for this ion flux order transition. High temperatures significantly promote the transport of water and ions, stabilize the water flux direction, and enhance the critical field strength. The ion translocation time exhibits an excellent Arrhenius relation with the temperature and a power law relation with the field strength, yielding to the Langevin dynamics. However, because of self-diffusion, the water translocation time displays different behaviors without following the ions. The high temperature also leads to an abnormal maximum behavior of the ion flux, deciphered by the massive increase in water flow that inversely hinders the ion flux, suggesting the coexistence of water-ion coupling transport and competition. Our results shed deep light on the temperature dependence of coupling transport of water and ions, answering a fundamental question on the water flux direction during the ionic transport, and thus should have great implications in the design of high flux nanofluidic devices.The model-potential approach previously developed by the authors to study positron interactions with molecules is used to calculate the positron binding energy for n-alkanes (CnH2n+2) and the corresponding cycloalkanes (CnH2n). selleck chemical For n-alkanes, the dependence of the binding energy on the conformation of the molecule is investigated, with more compact structures showing greater binding energies. As a result, thermally averaged binding energies for larger alkanes (n ≳ 9) show a strong temperature dependence in the range of 100 K-600 K. This suggests that positron resonant annihilation can be used as a probe of rotational (trans-gauche) isomerization of n-alkanes. In particular, the presence of different conformers leads to shifts and broadening of vibrational Feshbach resonances in the annihilation rate, as observed with a trap-based low-energy positron beam.Nanomaterials form a complex called “protein corona” by contacting with protein-containing biological fluids such as serum when they are exposed to physiological environments. The characteristics of these proteins, which are one of the substantial factors in cellular response, are affected by the interactions between the nanomaterials and the biological systems. Many studies have investigated the biological behaviors of nanomaterials by conducting experiments in vitro and in vivo; however, the origin of the biological materials used is rather inconsistent. This is due to the fact that the composition of the protein coronas may differ depending on the animal origin, not on the composition or size of the nanoparticles. The resulting differences in the composition of the protein coronas can lead to different conclusions. To identify the differences in protein corona formation among sera of different species, we investigated protein coronas of gold and silica nanoparticles in serum obtained from various species. Using comparative proteomic analysis, common proteins adsorbed onto each nanoparticle among the three different sera were identified as highly abundant proteins in the serum. These findings indicate that protein corona formation is dependent on the serum population rather than the size or type of the nanoparticles. Additionally, in the physiological classification of protein coronas, human serum (HS) was found to be rich in apolipoproteins. In conclusion, our data indicate that HS components are different from those of bovine or mouse, indicating that the serum species origin should be carefully considered when selecting a biological fluid.The hydrophobically modified glycol chitosan (HGC) nanomicelle has received increasing attention as a promising platform for the delivery of chemotherapeutic drugs. To improve the tumor selectivity of HGC, here an avidin and biotin functionalization strategy was applied. The hydrodynamic diameter of the biotin-avidin-functionalized HGC (cy5.5-HGC-B4F) was observed to be 104.7 nm, and the surface charge was +3.1 mV. Confocal and structured illumination microscopy showed that at 0.1 mg/ml, cy5.5-HGC-B4F nanomicelles were distributed throughout the cytoplasm of MDA-MB-231 breast cancer cells after 2 h of exposure without significant cytotoxicity. To better understand the intracellular fate of the nanomicelles, entrapment studies were performed and demonstrated that some cy5.5-HGC-B4F nanomicelles were capable of escaping endocytic vesicles, likely via the proton sponge effect. Quantitative analysis of the movements of endosomes in living cells revealed that the addition of HGC greatly enhanced the motility of endosomal compartments, and the nanomicelles were transported by early and late endosomes from cell periphery to the perinuclear region.
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