Atomic-Level Simulation Study of n-Hexane Pyrolysis on Silicon Carbide Surfaces.

Title Atomic-Level Simulation Study of n-Hexane Pyrolysis on Silicon Carbide Surfaces.
Authors M.Symon Jaha Sajib; M. Samieegohar; T. Wei; K. Shing
Journal Langmuir
DOI 10.1021/acs.langmuir.7b03102

Ethylene production plays a key role in the petrochemical industry. The severe operation conditions of ethylene thermal cracking, such as high-temperature and coke-formation, pose challenges for the development of new corrosion-resistant and coking-resistant materials for ethylene reactor radiant coils tubes (RCTs). We investigated the performance of ceramic materials such as silicon carbide (SiC) in severe pyrolysis conditions by using reactive force field molecular dynamics (ReaxFF MD) simulation method. Our results indicate that ?-SiC surface remains fully stable at 1500 K, whereas increased temperature results in melted interface. At 2500 K, fully grown cross-linked-graphene-like polycyclic aromatic hydrocarbon coking structure on SiC surfaces was observed. Such coking was particularly severe in the carbon-side of the surface slab. The coking structures were mainly derived from surface atoms at the initial 3.0 ns, as a result of the loss of interfacial hydroxyl layer and further hydrothermal corrosion. The SiC substrate surface enhances the ethylene cracking rate and also leads to different intermediate-state compounds. Our fundamental research will have significant and broad impact on both petrochemical industry and academic research in materials science, petrochemistry, and combustion chemistry.

Citation M.Symon Jaha Sajib; M. Samieegohar; T. Wei; K. Shing.Atomic-Level Simulation Study of n-Hexane Pyrolysis on Silicon Carbide Surfaces.. Langmuir. 2017. doi:10.1021/acs.langmuir.7b03102

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See more Silicon products. Silicon (atomic symbol: Si, atomic number: 14) is a Block P, Group 14, Period 3 element with an atomic weight of 28.085. Silicon Bohr MoleculeThe number of electrons in each of Silicon's shells is 2, 8, 4 and its electron configuration is [Ne] 3s2 3p2. The silicon atom has a radius of 111 pm and a Van der Waals radius of 210 pm. Silicon was discovered and first isolated by Jöns Jacob Berzelius in 1823. Silicon makes up 25.7% of the earth's crust, by weight, and is the second most abundant element, exceeded only by oxygen. The metalloid is rarely found in pure crystal form and is usually produced from the iron-silicon alloy ferrosilicon. Elemental SiliconSilica (or silicon dioxide), as sand, is a principal ingredient of glass, one of the most inexpensive of materials with excellent mechanical, optical, thermal, and electrical properties. Ultra high purity silicon can be doped with boron, gallium, phosphorus, or arsenic to produce silicon for use in transistors, solar cells, rectifiers, and other solid-state devices which are used extensively in the electronics industry.The name Silicon originates from the Latin word silex which means flint or hard stone.

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