[HTML][HTML] Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems
Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …
computational method for fundamental research in science branches such as biology …
Synthesis of metal oxide nanoparticles in flame sprays: review on process technology, modeling, and diagnostics
F Meierhofer, U Fritsching - Energy & Fuels, 2021 - ACS Publications
The gas synthesis of nanoparticles has gained major interest by different industries and
research groups for the development of new materials and their subsequent implementation …
research groups for the development of new materials and their subsequent implementation …
Investigation on sintering processes and mechanical properties of Ti–Ta alloys by molecular dynamics simulation.
C Liu, X Zhu, X Li, Q Shi - Powder Technology, 2022 - Elsevier
The aim of this work was to introduce an EAM potential function to describe the sintering
kinetics of Ti–Ta alloys by molecular dynamics simulation to understanding the dynamics …
kinetics of Ti–Ta alloys by molecular dynamics simulation to understanding the dynamics …
Crystalline behavior of paraffin wax
Paraffin wax deposition has long been a vexing problem in industry. Especially, in offshore
oil production, paraffin wax deposits and clogs pipes and containers because of low …
oil production, paraffin wax deposits and clogs pipes and containers because of low …
Monitoring the melting behavior of boron nanoparticles using a neural network potential
The melting behavior of metal additives is fundamental for various propulsion and energy-
conversion applications. A neural network potential (NNP) is proposed to examine the size …
conversion applications. A neural network potential (NNP) is proposed to examine the size …
A reactive force field molecular dynamics study on the inception mechanism of titanium tetraisopropoxide (TTIP) conversion to titanium clusters
We performed ReaxFF reactive molecular dynamics simulations to investigate the inception
mechanism of TTIP precursor droplet conversion to Ti-containing clusters in 1000 K–2500 K …
mechanism of TTIP precursor droplet conversion to Ti-containing clusters in 1000 K–2500 K …
Particle migration behavior between TiO2 and magnetite under high-temperature oxidative roasting: An experimental and molecular dynamics study
Y Wang, J Zhang, Q Cheng, Z Liu, Z Li - Powder Technology, 2023 - Elsevier
In this paper, the effect of TiO 2 on the diffusion and migration behavior between TiO 2 and
magnetite during high-temperature oxidation roasting was investigated, and the effect of TiO …
magnetite during high-temperature oxidation roasting was investigated, and the effect of TiO …
Effective catalysts for wastewater treatment under sunlight: Gas dependent preparation of mesoporous biphasic N-doped TiO2 nanoparticles
Photocatalysts are playing an indispensable role in tackling environmental and energy
crises; however, they are associated with poor solar energy utilization. In this study, N-doped …
crises; however, they are associated with poor solar energy utilization. In this study, N-doped …
Competition between surficial and volumetric diffusion in sintering TiO2 polymorphs by molecular dynamics simulation
The competition between surficial and volumetric diffusion during the sintering process for
ceramic polymorphism at different sintering temperatures is worth deeply exploring. In the …
ceramic polymorphism at different sintering temperatures is worth deeply exploring. In the …
Critical role of surficial activity in the sintering process of TiO2 nanoparticles by molecular dynamics simulation
The surface activity and sintering process of rutile TiO 2 nanoparticles were investigated by
molecular dynamics simulation. The anisotropic surface-activity was investigated for three …
molecular dynamics simulation. The anisotropic surface-activity was investigated for three …