Accurate Force Fields for Atomistic Simulations of Oxides, Hydroxides, and Organic Hybrid Materials up to the Micrometer Scale
The simulation of metals, oxides, and hydroxides can accelerate the design of therapeutics,
alloys, catalysts, cement-based materials, ceramics, bioinspired composites, and glasses …
alloys, catalysts, cement-based materials, ceramics, bioinspired composites, and glasses …
Accurate and Ultrafast Simulation of Molecular Recognition and Assembly on Metal Surfaces in Four Dimensions
Understanding molecular interactions with metal surfaces in high reliability is critical for the
development of catalysts, sensors, and therapeutics. Obtaining accurate experimental data …
development of catalysts, sensors, and therapeutics. Obtaining accurate experimental data …
Understanding hydration reactions, mechanical properties, thermal expansion, and organic interfacial interactions of calcium sulfate hydrates from the atomic scale
Calcium sulfates such as anhydrite, hemihydrate, and gypsum are used extensively in
building materials, wall board, and biomaterials. The correlation between nanoscale …
building materials, wall board, and biomaterials. The correlation between nanoscale …
Analyzing the Li–Al–O Interphase of Atomic Layer-Deposited Al2O3 Films on Layered Oxide Cathodes Using Atomistic Simulations
Alumina surface coatings are commonly applied to layered oxide cathode particles for
lithium-ion battery applications. Atomic layer deposition (ALD) is one such surface coating …
lithium-ion battery applications. Atomic layer deposition (ALD) is one such surface coating …
Thermally Enhanced Phosphorescent Carbon Nanodots for Monitoring Cold‐Chain Logistics
Room‐temperature phosphorescent materials, renowned for their long luminescence
lifetimes, have garnered significant attention in the field of optical materials. However, the …
lifetimes, have garnered significant attention in the field of optical materials. However, the …
Mass transfer characteristics of multi-pollutants in nano-pores of CeO2-TiO2 based SCR catalyst: A molecular dynamics study
X Zhang, Y Jiang, G Zhang, X Sun, J Song… - Process Safety and …, 2024 - Elsevier
Molecular dynamics (MD) simulation was carried out to investigate the diffusion behaviors of
NH 3 and flue gases on CeO 2-TiO 2 (CT) catalyst for the selective catalytic reduction of NO …
NH 3 and flue gases on CeO 2-TiO 2 (CT) catalyst for the selective catalytic reduction of NO …
Efficient Oxidative Decomposition of Jet-Fuel exo-Tetrahydrodicyclopentadiene (JP-10) by Aluminum Nanoparticles in a Catalytic Microreactor: An Online Vacuum …
The oxidation of gas-phase exo-tetrahydrodicyclopentadiene (JP-10, C10H16) over
aluminum nanoparticles (AlNP) has been explored between a temperature range of 300 and …
aluminum nanoparticles (AlNP) has been explored between a temperature range of 300 and …