Valsartan/2-Aminopyridine Co-Amorphous System: Preparation, Characterization, and Supramolecular Structure Simulation by Density Functional Theory Calculation.

The objective of this work was to improve the solubility and discover a stable co-amorphous form of valsartan (VAL), a BCS class-II drug, by utilizing small molecule 2-Aminopyridine (2-AP) in varying molar ratios (2:1, 1:1, and 1:2), employing a solvent evaporation technique. Additionally, by way of a density functional theory (DFT)-based computational method with commercially available software, a new approach for determining the intermolecular connectivity of multi-molecular hydrogen bonding systems was proposed. The binary systems' features were characterized by PXRD, DSC, FTIR, and Raman spectroscopy, while the equilibrium solubility and dissolution was determined in 0.

Molecular Dynamics Simulation Investigation of Freezing Point Depression in NaClO Electrolyte Solution by CaCl.

The development of inorganic antifreeze electrolytes is of paramount importance for the application of sodium-ion batteries under low-temperature conditions. However, there is little reported about their molecular mechanism for lowering the freezing point of electrolytes. Therefore, this study explores the mechanism by which CaCl lowers the freezing point of the NaClO electrolyte.

Atomistic Insights into the Influence of High Concentration HO/HO on Al Nanoparticles Combustion: ReaxFF Molecules Dynamics Simulation.

The combination of Al nanoparticles (ANPs) as fuel and HO as oxidizer is a potential green space propellant. In this research, reactive force field molecular dynamics (ReaxFF-MD) simulations were used to study the influence of water addition on the combustion of Al/HO. The MD results showed that as the percentage of HO increased from 0 to 30%, the number of Al-O bonds on the ANPs decreased, the number of Al-H bonds increased, and the adiabatic flame temperature of the system decreased from 4612 K to 4380 K.

"All in One" Strategy for Achieving Superprotonic Conductivity by Incorporating Strong Acids into a Robust Imidazole-Linked Covalent Organic Framework.

The fabrication of solid-state proton-conducting electrolytes possessing both high performance and long-life reusability is significant but challenging. An "all-in-one" composite, , including imidazole, sulfonic acid, and phosphoric acid, which are essential for proton conduction, was successfully prepared by chemical post-modification and physical loading in the rationally pre-synthesized imidazole-based nanoporous covalent organic framework (COF), . The resultant exhibits superhigh proton conductivity with its value even highly up to 1.

Harmonic Vibrational Frequency Simulation of Pharmaceutical Molecules via a Novel Multi-Molecular Fragment Interception Method.

By means of a computational method based on Density Functional Theory (DFT), using commercially available software, a novel method for simulating equilibrium geometry harmonic vibrational frequencies is proposed. Finasteride, Lamivudine, and Repaglinide were selected as model molecules to study the adaptability of the new method. Three molecular models, namely the single-molecular, central-molecular, and multi-molecular fragment models, were constructed and calculated by Generalized Gradient Approximations (GGAs) with the PBE functional via the Material Studio 8.