Five-Site Water Models for Ice and Liquid Water Generated by a Series-Parallel Machine Learning Strategy.

Icing, a common natural phenomenon, always originates from a molecule. Molecular simulation is crucial for understanding the relevant process but still faces a great challenge in obtaining a uniform and accurate description of ice and liquid water with limited model parameters. Here, we propose a series-parallel machine learning (ML) approach consisting of a classification back-propagation neural network (BPNN), parallel regression BPNNs, and a genetic algorithm to establish conventional TIP5P-BG and temperature-dependent TIP5P-BGT models. The established water models exhibit a comprehensive balance among the crucial physical properties (melting point, density, vaporization enthalpy, self-diffusion coefficient, and viscosity) with mean absolute percentage errors of 2.65 and 2.40%, respectively, and excellent predictive performance on the related properties of liquid water. For ice, the simulation results on the critical nucleus size and growth rate are in good accordance with experiments. This work offers a powerful molecular model for phase transition and icing in nanoconfinement and a construction strategy for a complex molecular model in the extreme case.

Synthesis and characterization of novel carboxymethyl inulin derivatives bearing cationic Schiff bases with antioxidant potential.

This study aimed to enhance the antioxidant activity of carboxymethyl inulin (CMI) by chemical modification. Therefore, a series of cationic Schiff bases bearing heteroatoms were synthesized and incorporated into CMI via ion exchange reactions, ultimately preparing 10 novel CMI derivatives (CMID). Their structures were confirmed by Fourier transform infrared (FTIR) and nuclear magnetic resonance (NMR) spectroscopy. The radical scavenging activities and reducing power of inulin, CMI, and CMID were studied. The results revealed a significant enhancement in antioxidant activity upon the introduction of cationic Schiff bases into CMI. Compared to commercially available antioxidant Vc, CMID demonstrated a broader range of antioxidant activities across the four antioxidant systems analyzed in this research. In particular, CMID containing quinoline (6QSCMI) exhibited the strongest hydroxyl radical scavenging activity, with a scavenging rate of 93.60 % at 1.6 mg mL-1. The CMID bearing imidazole (2MSCMI) was able to scavenge 100 % of the DPPH radical at 1.60 mg mL-1. Furthermore, cytotoxicity experiments showed that the products had good biocompatibility. These results are helpful for evaluating the feasibility of exploiting these products in the food, biomedical, and cosmetics industries.