Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics simulations

Castro-Marcano, Fidel; Duin, Adri C. T. van

doi:10.1016/j.combustflame.2012.12.007

Cited by 107 publications

(62 citation statements)

References 25 publications

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“…Kissin reviewed in 2001 possible reaction mechanisms and stated that although the mechanism of catalytic cracking is based on carbenium ions and might at first sight seem relatively simple, many issues and questions remain. 267,268 Fig. 262 A. Adsorption of alkanes in zeolites.…”

Section: View Article Onlinementioning

confidence: 99%

Advances in theory and their application within the field of zeolite chemistry

et al. 2015

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Zeolites are versatile and fascinating materials which are vital for a wide range of industries, due to their unique structural and chemical properties, which are the basis of applications in gas separation, ion exchange and catalysis. Given their economic impact, there is a powerful incentive for smart design of new materials with enhanced functionalities to obtain the best material for a given application. Over the last decades, theoretical modeling has matured to a level that model guided design has become within reach. Major hurdles have been overcome to reach this point and almost all contemporary methods in computational materials chemistry are actively used in the field of modeling zeolite chemistry and applications. Integration of complementary modeling approaches is necessary to obtain reliable predictions and rationalizations from theory. A close synergy between experimentalists and theoreticians has led to a deep understanding of the complexity of the system at hand, but also allowed the identification of shortcomings in current theoretical approaches. Inspired by the importance of zeolite characterization which can now be performed at the single atom and single molecule level from experiment, computational spectroscopy has grown in importance in the last decade. In this review most of the currently available modeling tools are introduced and illustrated on the most challenging problems in zeolite science. Directions for future model developments will be given.

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Section: View Article Onlinementioning

confidence: 99%

Advances in theory and their application within the field of zeolite chemistry

et al. 2015

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“…The MD simulations used a reactive force field (ReaxFF) potential for the calculations. The chemical reactions in the Al-C-H-O system can be accurately described with the ReaxFF atomistic potentials [30]. The model comprised a vinyl butyral monomer above an Al plane, as shown in Figure 2a.…”

Section: Resultsmentioning

confidence: 99%

Design and Synthesis of C-O Grain Boundary Strengthening of Al Composites

Zhang

Luo

et al. 2020

Nanomaterials

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This research presents an approach for C-O grain boundary strengthening of Al composites that used an in situ method to synthesize a C-O shell on Al powder particles in a vertical tube furnace. The C-O reinforced Al matrix composites (C-O/Al composites) were fabricated by a new powder metallurgy (PM) method associated with the hot pressing technique. The data indicates that Al4C3 was distributed within the Al matrix and an O-Al solution was distributed in the grain boundaries in the strengthened structure. The formation mechanism of this structure was explained by a combination of TEM observations and molecular dynamic simulation results. The yield strength and ultimate tensile strength of the C-O/Al composites, modified by 3 wt.% polyvinyl butyral, reached 232.2 MPa and 304.82 MPa, respectively; compared to the yield strength and ultimate tensile strength of the pure aluminum processed under the same conditions, there was an increase of 124% and 99.3%, respectively. These results indicate the excellent properties of the C-O/Al-strengthened structure. In addition, the strengthening mechanism was explained by the Hall–Petch strengthening, dislocation strengthening, and solid solution strengthening mechanisms, which represented contributions of nearly 44.9%, 15.9%, and 16.6% to the total increased strength, respectively. The remaining increment was attributed to the coupled strengthening of the C and O, which contributed 20.6% to the total increase.

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“…However, these short electric field pulses push the system to explore anharmonic portions of the potential energy minima; this will be further discussed in Section 3. All MD simulations were run using the LAMMPS [16] MD code with the force field parameterization contained in the Supplemental Information and described in detail in references [12,17,18].…”

Section: Molecular Dynamics Methodsmentioning

confidence: 99%

Nonlinear Electromagnetic Interactions in Energetic Materials

2016

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We study the scattering of electromagnetic waves in anisotropic energetic materials. Nonlinear light-matter interactions in molecular crystals result in frequency-conversion and polarization changes. Applied electromagnetic fields of moderate intensity can induce these nonlinear effects without triggering chemical decomposition, offering a mechanism for non-ionizing identification of explosives. We use molecular dynamics simulations to compute such two-dimensional Raman spectra in the terahertz range for planar slabs made of PETN and ammonium nitrate. We discuss third-harmonic generation and polarization-conversion processes in such materials. These observed far-field spectral features of the reflected or transmitted light may serve as an alternative tool for stand-off explosive detection.

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Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics simulations

Cited by 107 publications

References 25 publications

Advances in theory and their application within the field of zeolite chemistry

Advances in theory and their application within the field of zeolite chemistry

Design and Synthesis of C-O Grain Boundary Strengthening of Al Composites

Nonlinear Electromagnetic Interactions in Energetic Materials

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