[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 …
Soot formation in laminar counterflow flames
Many practical soot-emitting combustion systems such as diesel and jet engines rely on
diffusion flames for efficient and reliable operation. Efforts to mitigate soot emissions from …
diffusion flames for efficient and reliable operation. Efforts to mitigate soot emissions from …
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 …
Flame aerosol synthesis of nanostructured materials and functional devices: Processing, modeling, and diagnostics
Manufacturing of nanostructured materials and functional devices offers many exciting
opportunities for substantial contribution in renewable energy utilization, environmental …
opportunities for substantial contribution in renewable energy utilization, environmental …
Insights into the mechanism of combustion synthesis of iron oxide nanoparticles gained by laser diagnostics, mass spectrometry, and numerical simulations: a mini …
To fully master a scaled-up combustion synthesis of nanoparticles toward a wide library of
materials with tailored functionalities, a detailed understanding of the underlying kinetic …
materials with tailored functionalities, a detailed understanding of the underlying kinetic …
A new model for puffing and micro-explosion of single titanium (IV) isopropoxide/p-xylene precursor solution droplets
P Narasu, E Gutheil - International Journal of Heat and Mass Transfer, 2023 - Elsevier
In flame spray pyrolysis, the precursor solution droplet undergoes heating and evaporation,
followed by gas phase combustion and generation of nanoparticles. Depending on the …
followed by gas phase combustion and generation of nanoparticles. Depending on the …
A kinetic mechanism for the thermal decomposition of titanium tetraisopropoxide
This work presents the first systematically derived and thermodynamically consistent
mechanism to describe the thermal decomposition of titanium tetraisopropoxide (TTIP). The …
mechanism to describe the thermal decomposition of titanium tetraisopropoxide (TTIP). The …
First-principles thermochemistry for the thermal decomposition of titanium tetraisopropoxide
P Buerger, D Nurkowski, J Akroyd… - The Journal of …, 2015 - ACS Publications
The thermal decomposition of titanium tetraisopropoxide (TTIP) is investigated using
quantum chemistry, statistical thermodynamics, and equilibrium composition analysis. A set …
quantum chemistry, statistical thermodynamics, and equilibrium composition analysis. A set …
Numerical simulation and parameterization of the heating and evaporation of a titanium (IV) isopropoxide/p-xylene precursor/solvent droplet in hot convective air
Flame spray pyrolysis (FSP) is an excellent method to produce metal-oxide powders in the
nano-size range. In this framework, the heating and evaporation of precursor solutions in hot …
nano-size range. In this framework, the heating and evaporation of precursor solutions in hot …
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 …