Environmental Chemistry•2026•DOI: 10.7524/j.issn.0254-6108.2026010502
Environmental pollution severely impacts ecosystems, human health, and socio-economic development, necessitating efficient removal and detoxification of pollutants. Traditional trial-and-error approaches are inadequate for developing high-performance environmental materials and remediation technologies. Molecular dynamics (MD) simulations have emerged as essential tools for elucidating pollutant removal and toxicity mechanisms at the atomic-molecular level. This review summarizes core computational methods of MD simulations, including force fields, ensemble settings, and enhanced sampling techniques. It then discusses applications in novel adsorbent materials, bioremediation (enzyme catalysis), membrane separation, and membrane fouling, highlighting how MD reveals microscopic interaction mechanisms. Current limitations, such as force field accuracy, timescale constraints, and system size, are critically assessed. Future integration with artificial intelligence (AI) and machine learning is explored for accelerating simulations, improving force field parameterization, and enabling high-throughput screening. The review aims to promote mechanism-based design and diversified development of environmental pollution control materials and remediation technologies.
SCIENCE CHINA Materials•2026•DOI: 10.1007/s40843-025-3790-5
Near-infrared (NIR) phosphors with high quantum efficiency (QE) and thermal robustness are critical for phosphor-converted light-emitting diodes (pc-LEDs). Here, a Cr3+-activated Lu2BaAl4SiO12 (LBASO) garnet phosphor is engineered via chemical unit cosubstitution of [Ba2+-Si4+] for [Lu3+-Al3+] in Lu3Al5O12 (LuAG), inducing a strong crystal field that yields NIR emission at 705 nm. The optimized LBASO:0.07Cr3+ exhibits an internal quantum efficiency (IQE) of 84.82% and external quantum efficiency (EQE) of 46.02%. Notably, it demonstrates anti-thermal quenching (ATQ) with 126.03% of its initial intensity at 498 K under 442 nm excitation, attributed to a wide band gap, weak electron-phonon coupling, defect trap energy levels, high structural rigidity, and optimized electron population distribution. A NIR pc-LED fabricated with this phosphor achieves an output power of 134.99 mW and photoelectric conversion efficiency of 11.4% at 100 mA drive current. These results underscore the potential of LBASO:Cr3+ for applications in plant lighting, night vision, and nondestructive analysis.
SCIENCE CHINA Materials•2025•DOI: 10.1007/s40843-025-3378-6
Thermal quenching in lanthanide-based optical sensors severely limits performance at elevated temperatures. Negative thermal expansion (NTE) hosts have shown promise in bulk systems, but their potential in thin-film architectures for integrated photonics remains unexplored. This work demonstrates a Yb3+/Er3+ co-doped Sc2Mo3O12 thin film that leverages anisotropic NTE dynamics to achieve a 42-fold thermal enhancement in green upconversion luminescence from 300 to 560 K. In situ thermodiffraction and time-resolved spectroscopy reveal a dual mechanism: lattice contraction along the a- and c-axes reduces the cell volume by 11.3 Å3, amplifying Förster-type energy transfer (kET ∝ R−6) from Yb3+ to Er3+, and symmetry-breaking distortions suppress nonradiative 2H11/2 → 4F9/2 relaxations, extending Er3+ lifetimes by 358%. The strain-engineered crystal field enables multi-modal thermometry with record sensitivities: a relative sensitivity (Sr) of 4.33% K−1 at 300 K, and maximum Sr = 1.28% K−1 through lifetime-based sensing, outperforming conventional Boltzmann-limited approaches. The sub-200 nm thickness and SiO2/Si compatibility position this platform for on-chip integration, addressing unmet needs in high-resolution thermal mapping for quantum devices, aerospace diagnostics, and wearable sensors. This work deciphers the interplay between NTE and luminescence at the atomic scale and establishes a universal strategy to design anti-thermal-quenching thin films for extreme-environment photonics.