During the carbonization process of raw polymer precursors, graphitic structures can evolve.
The presence of these graphitic structures affects mechanical properties of the carbonized …

The methodology development and applications of ReaxFF molecular dynamics (ReaxFF
MD) in unraveling the complex reactions and kinetics for pyrolysis and oxidation of organic …

Combustion devices such as rocket engines, gas turbines and HCCI engines frequently
operate at a pressure higher than the critical pressure of the fuel or the oxidizer. This …

Blending polyacrylonitrile (PAN) with plastic wastes and bio-based polymers provides a
convenient and inexpensive method to realize cost-effective carbon fiber (CF) precursors. In …

We present a multi-scale computational approach to model the gas-phase chemical kinetics
for Metal-Organic Chemical Vapor Deposition (MOCVD) of WSe 2 using W (CO) 6 and H 2 …

Abstract A reactive Molecular Dynamics (MD) study of n-dodecane combustion at high
temperatures under externally applied electrostatic fields is performed to investigate their …

Blends of polyacrylonitrile (PAN) and poly (p-phenylene-2, 6-benzobisoxazole)(PBO) as
precursors may offer an opportunity to reduce the cost of carbon fiber (CF) production. The …

The effects of pressure and sliding velocity on the interface friction behavior during the
chemical mechanical polishing process of diamond were investigated utilizing ReaxFF …

Significant and concerning discrepancies exist between the hydrogen ignition data reported
in scientific literature and that obtained from practical observations of various real-world …

Human transport to Mars and deep-space explorations demand the development of new
materials with extraordinarily high performance-to-mass ratios. Promising candidates to fulfill …