Bioaccumulation mechanisms of perfluoroalkyl substances (PFASs) in aquatic environments: Theoretical and experimental insights.

Per- and polyfluoroalkyl substances (PFASs) are persistent, bioaccumulative contaminants found in water resources at levels hazardous to human health. However, the PFAS bioaccumulation mechanism remains poorly understood. In this study, we incorporated density functional theory (DFT), molecular dynamics (MD), and experiments to analyze the partitioning pathways and to establish the structure-bioaccumulation relationship.

A highly birefringent metal-free crystal assembled by cooperative non-covalent interactions.

Birefringent crystals can manipulate the phase and polarization of light, so they are widely used as essential components in various optical devices. Common strategies to construct birefringent crystals are introducing metal cations that are either able to realize favorable coordination with functional anionic units or are susceptible to polarizability anisotropy. Herein, we report a metal-free crystal, NH(HCNO)·2HO, synthesized using the facile solution method.

Combining rigid and deformable groups to construct a robust birefringent crystal for compact polarization components.

There is a pressing demand for the development of novel birefringent crystals tailored for compact optical components, especially for crystals exhibiting large birefringence across a range of temperatures. This has commonly been achieved by introducing various deformable groups with high polarizability anisotropy. In this study, we combined both rigid and deformable groups to synthesise a new birefringent crystal, AlTeMoO, which demonstrates an exceptional birefringence value of 0.

Designing a Hybrid Perovskite with Enlarged Birefringence and Bandgap for Modulation of Light Polarization.

Birefringent crystals have important applications in optoelectronics areas due to their ability to modulate and polarize light. Despite increasing discovery of the birefringence potential of new crystals, it remains a great challenge to optimize both birefringence and bandgap simultaneously. Herein, a 1D chain-like hybrid perovskite birefringent crystal designed by 3D-to-1D dimensional tailoring, (GAM) PbI ·H O (GAM = C N H ), is presented, showing enlarged birefringence of 0.

A Hydrogen Bonded Supramolecular Framework Birefringent Crystal.

Birefringent crystals could modulate the polarization of light and are widely used as polarizers, waveplates, optical isolators, etc. To date, commercial birefringent crystals have been exclusively limited to purely inorganic compounds such as α-BaB O with birefringence of about 0.12.

A Second-Order Nonlinear Optical Material Consisting of Two π-Conjugated Groups.

This work reports a new second-order nonlinear optical (NLO) material [C(NH ) ] C N S (GU TMT), consisting of π-conjugated planar (C N S ) and triangular [C(NH ) ] groups. Interestingly, GU TMT exhibits a large NLO response (2.0×KH PO ) and moderate birefringence 0.

A High-Performance Nonlinear Optical Crystal with a Building Block Containing Expanded π-Delocalization.

Common nonlinear optical (NLO) crystals consist of traditional functional building blocks with inherent optical limitation. Herein, inspired by traditional (B O ) inorganic building block, we theoretically identified a new type of organic functional building blocks and then successfully synthesized the first cyamelurate NLO crystal, Ba(H C N O )  ⋅ 8 H O. To our surprise, the constituent (H C N O ) building block is not in structurally optimal arrangement, but Ba(H C N O )  ⋅ 8 H O exhibits excellent optical properties including wide band gap of 4.

Towards High Performance Li-S Batteries via Sulfonate-Rich COF-Modified Separator.

Lithium-sulfur (Li-S) batteries are held great promise for next-generation high-energy-density devices; however, polysulfide shuttle and Li-dendrite growth severely hinders their commercial production. Herein, a sulfonate-rich COF (SCOF-2) is designed, synthesized, and used to modify the separator of Li-S batteries, providing a solution for the above challenges. It is found that the SCOF-2 features stronger electronegativity and larger interlayer spacing than that of none/monosulfonate COFs, which can facilitate the Li migration and alleviate the formation of Li-dendrites.

Engulfing Behavior of Nanoparticles into Thermoresponsive Microgels: A Mesoscopic Simulation Study.

The engulfing of nanoparticles into microgels provides a versatile platform to design nano- and microstructured materials with various shape anisotropies and multifunctional properties. Manipulating the spontaneous engulfment process remains elusive. Herein, we report a mesoscopic simulation study on the engulfing behavior of nanoparticles into thermoresponsive microgels.

Mechanochemical Cellular Membrane Internalization of Nanohydrogels: A Large-Scale Mesoscopic Simulation.

By combining large-scale dissipative particle dynamics and steered molecular dynamics simulations, we investigate the mechanochemical cellular internalization pathways of homogeneous and heterogeneous nanohydrogels and demonstrate that membrane internalization is determined by the crosslink density and encapsulation ability of nanohydrogels. The homogeneous nanohydrogels with a high crosslink density and low encapsulation ability behave as soft nanoparticles partially wrapped by the membrane, while those with a low crosslink density and high encapsulation ability permeate into the membrane. Regardless of the crosslink density, the homogeneous nanohydrogels undergo typical dual morphological deformations.

Enhancing Gas Solubility in Nanopores: A Combined Study Using Classical Density Functional Theory and Machine Learning.

Geometrical confinement has a large impact on gas solubilities in nanoscale pores. This phenomenon is closely associated with heterogeneous catalysis, shale gas extraction, phase separation, etc. Whereas several experimental and theoretical studies have been conducted that provide meaningful insights into the over-solubility and under-solubility of different gases in confined solvents, the microscopic mechanism for regulating the gas solubility remains unclear.

Molecular Dynamics Simulation Insight into Interfacial Stability and Fluidity Properties of Microemulsions.

Although the interfacial properties of microemulsions have been extensively studied in both experimental and simulation research studies, the molecular mechanisms of stability and fluidity about microemulsion are still poorly understood. Herein, we report a molecular dynamics simulation study to elaborate the motion of an emulsion droplet involving dichain surfactant Aerosol OT (AOT) and its dynamics evolution at the oil-water interface. By varying the concentrations of AOT, we show that the interfacial thickness and emulsification rate display a piecewise change as the interfacial coverage increases and the W/O emulsion is more stable than the O/W one while O/W emulsion presents better fluidity.

Membrane Wrapping Pathway of Injectable Hydrogels: From Vertical Capillary Adhesion to Lateral Compressed Wrapping.

Membrane wrapping pathway of injectable hydrogels (IHs) plays a vital role in the nanocarrier effectiveness and biomedical safety. Although considerable progress in understanding this complicated process has been made, the mechanism behind this process has remained elusive. Herein, with the help of large-scale dissipative particle dynamics simulations, we explore the molecular mechanism of membrane wrapping by systematically examining the IH architectures and hydrogel-lipid binding strengths.

Amphiphilic nanosheet self-assembly at the water/oil interface: computer simulations.

In this paper, dissipative particle dynamics simulations are performed to study the interfacial and emulsion stabilizing properties of various systems of amphiphilic nanosheets (ANs) self-assembled at the oil/water (O/W) interface. The ANs have a dimensional symmetry structure that encompasses a triangular-plate at the center and two soft comb-like shells constructed with hydrophilic and hydrophobic polymers. As the simulation results show, the AN molecules are highly oriented in interfacial films with their triangular nanosheets parallel to the O/W interface, while their hydrophobic and hydrophilic segments attempt to immerse into the oil phase and aqueous phase, respectively.

Mesoscopic Simulations of Adsorption and Association of PEO-PPO-PEO Triblock Copolymers on a Hydrophobic Surface: From Mushroom Hemisphere to Rectangle Brush.

The dissipative particle dynamics (DPD) method is used to investigate the adsorption behavior of PEO-PPO-PEO triblock copolymers at the liquid/solid interface. The effect of molecular architecture on the self-assembled monolayer adsorption of PEO-PPO-PEO triblock copolymers on hydrophobic surfaces is elucidated by the adsorption process, film properties, and adsorption morphologies. The adsorption thicknesses on hydrophobic surfaces and the diffusion coefficient as well as the aggregation number of Pluronic copolymers in aqueous solution observed in our simulations agree well with previous experimental and numerical observations.