Grand canonical Monte Carlo simulation on adsorption of aniline on the ice surface

Aniline has been found to have frequent environmental occurrence and high toxicity. However, little study has been performed on its environmental fate. Here, we employed Grand Canonical Monte Carlo simulations (GCMC) to investigate the adsorption behavior of aniline on hexagonal ice surface at 200 K using our modified force field of aniline and TIP5P force field of water. The results indicate that the adsorption isotherm of aniline exhibits a “monolayer saturation plateau”, starting with a rapid increase, then a plateau, and finally a condensed phase. Under very low surface coverage, the adsorption isotherm apparently follows Langmuir type adsorption isotherm although anilines can be adsorbed to various sites. Within the range of the apparent Langmuir-type adsorption isotherm, adsorbed anilines are independent from each other and most anilines are almost parallel to the ice surface and form two N−H•••O hydrogen bonds. With the increase of coverage, the adsorbed anilines can interact with each other, resulting in the deviation from the apparent Langmuir-type adsorption isotherm. In addition, the adsorption energy from GCMC simulation (−65.91 kJ mol−1) is well consistent that from our validating quantum chemistry calculation (−69.34 kJ mol−1), further confirming the reliability of our GCMC simulation results.Peer reviewe

KXNet: A Model-Driven Deep Neural Network for Blind Super-Resolution

Although current deep learning-based methods have gained promising performance in the blind single image super-resolution (SISR) task, most of them mainly focus on heuristically constructing diverse network architectures and put less emphasis on the explicit embedding of the physical generation mechanism between blur kernels and high-resolution (HR) images. To alleviate this issue, we propose a model-driven deep neural network, called KXNet, for blind SISR. Specifically, to solve the classical SISR model, we propose a simple-yet-effective iterative algorithm. Then by unfolding the involved iterative steps into the corresponding network module, we naturally construct the KXNet. The main specificity of the proposed KXNet is that the entire learning process is fully and explicitly integrated with the inherent physical mechanism underlying this SISR task. Thus, the learned blur kernel has clear physical patterns and the mutually iterative process between blur kernel and HR image can soundly guide the KXNet to be evolved in the right direction. Extensive experiments on synthetic and real data finely demonstrate the superior accuracy and generality of our method beyond the current representative state-of-the-art blind SISR methods. Code is available at: https://github.com/jiahong-fu/KXNet.Comment: Accepted by ECCV202

miR-638 is a new biomarker for outcome prediction of non-small cell lung cancer patients receiving chemotherapy.

MicroRNAs (miRNAs), a class of small non-coding RNAs, mediate gene expression by either cleaving target mRNAs or inhibiting their translation. They have key roles in the tumorigenesis of several cancers, including non-small cell lung cancer (NSCLC). The aim of this study was to investigate the clinical significance of miR-638 in the evaluation of NSCLC patient prognosis in response to chemotherapy. First, we detected miR-638 expression levels in vitro in the culture supernatants of the NSCLC cell line SPC-A1 treated with cisplatin, as well as the apoptosis rates of SPC-A1. Second, serum miR-638 expression levels were detected in vivo by using nude mice xenograft models bearing SPC-A1 with and without cisplatin treatment. In the clinic, the serum miR-638 levels of 200 cases of NSCLC patients before and after chemotherapy were determined by quantitative real-time PCR, and the associations of clinicopathological features with miR-638 expression patterns after chemotherapy were analyzed. Our data helped in demonstrating that cisplatin induced apoptosis of the SPC-A1 cells in a dose- and time-dependent manner accompanied by increased miR-638 expression levels in the culture supernatants. In vivo data further revealed that cisplatin induced miR-638 upregulation in the serum derived from mice xenograft models, and in NSCLC patient sera, miR-638 expression patterns after chemotherapy significantly correlated with lymph node metastasis. Moreover, survival analyses revealed that patients who had increased miR-638 levels after chemotherapy showed significantly longer survival time than those who had decreased miR-638 levels. Our findings suggest that serum miR-638 levels are associated with the survival of NSCLC patients and may be considered a potential independent predictor for NSCLC prognosis

(1S,2S,3R,4S,5R,7S,8S,10R,13S)-2-Debenzoyl-10-deacetyl-2-(3-fluoro­benzo­yl)-7,10-bis­(2,2,2-trichloro­eth­oxy­carbon­yl)baccatin III ethyl acetate monosolvate monohydrate

In the title compound, C35H37Cl6FO14·C4H8O2·H2O, the absolute configurations (1S,2S,3R,4S,5R,7S,8S,10R,13S) for the nine chiral centres of the mol­ecule has been determined. In the crystal, mol­ecules are linked by O—H⋯O and O—H⋯Cl hydrogen bonds

Energetic ion injection and formation of the storm-time symmetric ring current

An extensive study of ring current injection and intensification of the storm-time ring current is conducted with three-dimensional (3-D) test particle trajectory calculations (TPTCs). The TPTCs reveal more accurately the process of ring current injection, with the main results being the following: (1) an intense convection electric field can effectively energize and inject plasma sheet particles into the ring current region within 1–3 h. (2) Injected ions often follow chaotic trajectories in non-adiabatic regions, which may have implications in storm and ring current physics. (3) The shielding electric field, which arises as a consequence of enhanced convection and co-exists with the injection and convection electric field, may cause the original open trajectories of injected ions with higher energy to change into closed ones, thus playing a role in the formation of the symmetric ring current

Performance Regulation of Thieno[3,2-b]benzothiophene π-Spacer-Based D-π-A Organic Dyes for Dye-Sensitized Solar Cell Applications: Insights From Computational Study

Dye-sensitized solar cells (DSSCs) have been widely investigated; however, the development of promising dye sensitizers is still appealing. In this work, we perform a detailed theoretical search for high-efficiency D-π-A organic dyes using density functional theory and time-dependent density functional theory calculations. Specifically, we perform geometric optimization, and electronic structure and absorption spectra calculations for isolated dyes for two thieno[3,2-b]benzothiophene π-spacer-based D-π-A organic dyes SGT129 and SGT130, which show significant efficiency difference, before and after binding to a TiO2 semiconductor. The calculation results reveal that the coplanar configuration between the electron donor and the π-spacer can enhance electronic communication efficiently, thus facilitating intra-molecular charge transfer from the electron donor to the acceptor groups in SGT130. The absorption spectrum of SGT130 broadens and is red-shifted owing to the decreased bandgap. The higher light-harvesting efficiency, favorable intra-molecular charge transfer, larger shift of the conduction band edge in the TiO2 semiconductor, and slower charge recombination between the injected electrons in the TiO2 conduction band and the electrolyte explain the superior efficiency of SGT130 over that of SGT129. Using SGT130 as the reference dye, we further design four novel dyes 1–4 by modifying the π-spacer with electron-rich and electron-withdrawing moieties. Judging from the theoretical parameters influencing the short-circuit current and open-circuit voltage, we found that all dyes would perform better than SGT130 in terms of the favorable interfacial charge transfer (ICT) and light-harvesting efficiency, as well as the larger shift of the TiO2 conduction band edge. Our theoretical research is expected to provide valuable insights into the molecular modification of TBT-based D-π-A organic dyes for DSSC applications

A kirigami-enabled electrochromic wearable variable-emittance device for energy-efficient adaptive personal thermoregulation

For centuries, people have put effort to improve the thermal performance of clothing to adapt to varying temperatures. However, most clothing we wear today only offers a single-mode insulation. The adoption of active thermal management devices, such as resistive heaters, Peltier coolers, and water recirculation, is limited by their excessive energy consumption and form factor for long-term, continuous, and personalized thermal comfort. In this paper, we developed a wearable variable-emittance (WeaVE) device, enabling the tunable radiative heat transfer coefficient to fill the missing gap between thermoregulation energy efficiency and controllability. WeaVE is an electrically driven, kirigami-enabled electrochromic thin-film device that can effectively tune the midinfrared thermal radiation heat loss of the human body. The kirigami design provides stretchability and conformal deformation under various modes and exhibits excellent mechanical stability after 1,000 cycles. The electronic control enables programmable personalized thermoregulation. With less than 5.58 mJ/cm2 energy input per switching, WeaVE provides 4.9°C expansion of the thermal comfort zone, which is equivalent to a continuous power input of 33.9 W/m2. This nonvolatile characteristic substantially decreases the required energy while maintaining the on-demand controllability, thereby providing vast opportunities for the next generation of smart personal thermal managing fabrics and wearable technologies