Evaluation of polymer-preservative interactions for preservation efficacy: molecular dynamics simulation and QSAR approaches.

Preservatives are critical ingredients in various pharmaceutical and consumer products. In particular, a high efficacy preservative system is essential in enhancing the shelf-life and safety of these products. However, the development of such a preservative system heavily relies on experimental approaches.

Free-standing homochiral 2D monolayers by exfoliation of molecular crystals.

Two-dimensional materials with monolayer thickness and extreme aspect ratios are sought for their high surface areas and unusual physicochemical properties. Liquid exfoliation is a straightforward and scalable means of accessing such materials, but has been restricted to sheets maintained by strong covalent, coordination or ionic interactions. The exfoliation of molecular crystals, in which repeat units are held together by weak non-covalent bonding, could generate a greatly expanded range of two-dimensional crystalline materials with diverse surfaces and structural features.

Machine Learning-Enabled Prediction and High-Throughput Screening of Polymer Membranes for Pervaporation Separation.

Pervaporation (PV) is considered as a robust membrane-based separation technology for liquid mixtures. However, the development of PV membranes is impeded largely by the lack of adequate models capable of reliably predicting the performance of PV membranes. In this study, we collect an experimental data set with a total of 681 data samples including 16 polymers and 6 organic solvents for a wide variety of water/organic mixtures under various operating conditions.

Rapid Screening of Metal-Organic Frameworks for Propane/Propylene Separation by Synergizing Molecular Simulation and Machine Learning.

At present, 100 000+ metal-organic frameworks (MOFs) have been synthesized, and it is challenging to identity the best candidate for a specific application. In this study, MOFs are rapidly screened via a hierarchical approach for propane/propylene (CH/CH) separation. First, the adsorption capacity and selectivity of CH/CH mixture in "Computation-Ready, Experimental" (CoRE) MOFs are predicted via a molecular simulation (MS) method.

Chiral BINOL-Based Covalent Organic Frameworks for Enantioselective Sensing.

Covalent organic frameworks (COFs) have emerged as a novel platform for material design and functional explorations, but it remains a challenge to synthetically functionalize targeted structures for task-specific applications. Optically pure 1,1'-bi-2-naphthol (BINOL) is one of the most important sources of chirality for organic synthesis and materials science, but it has not yet been used in construction of COFs for enantioselective processes. Here, by elaborately designing and choosing an enantiopure BINOL-based linear dialdehyde and a tris(4-aminophenyl)benzene derivative or tetrakis(4-aminophenyl)ethene as building blocks, two imine-linked chiral fluorescent COFs with a 2D layered hexagonal or tetragonal structure are prepared.

Molecular Simulation and Analysis of Sorption Process toward Theoretical Prediction for Liquid Permeation through Membranes.

The need to understand and describe permeation through membranes has driven the development of many well-established transport models. The modeling parameters such as solubility, diffusivity, and permeability represent the intrinsic nature of molecular interactions between membrane and permeants. In this study, we report a simulation and analysis methodology for liquid permeation.

Sedimentological constraints on the initial uplift of the West Bogda Mountains in Mid-Permian.

The Late Paleozoic is considered to be an important stage in the evolution of the Central Asian Orogenic Belt (CAOB). The Bogda Mountains, a northeastern branch of the Tianshan Mountains, record the complete Paleozoic history of the Tianshan orogenic belt. The tectonic and sedimentary evolution of the west Bogda area and the timing of initial uplift of the West Bogda Mountains were investigated based on detailed sedimentological study of outcrops, including lithology, sedimentary structures, rock and isotopic compositions and paleocurrent directions.