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Pulse Detonation Engine for Advanced Oxy-Combustion of Coal-Based Fuel for Direct Power Extraction Applications

Pressure gain combustion and magnetohydrodynamic (MHD) systems have the potential to provide a step increase in the efficiency of combined-cycle power plants. Specific advantages include a net pressure increase to the system instead of a pressure drop, the high temperature of the detonation waves can increase the efficiency of power extraction compared to other processes, significant thermal energy can be released in a compact region, and the high velocities of the flow increase extraction of electrical power. In summary, a pressure gain combustor coupled with a MHD has the potential to be transformative. Despite the potential advantages, relatively little research has been conducted considering coupled pressure gain combustion systems with MHD systems. With this background and motivation, the overall goal of this effort was to advance the knowledge, technology, and computational tools associated with coupled detonation and MHD systems. A joint experimental and computational approach was used while seeking to accomplish the goals of this work. Specifically, two pulse detonation engines were developed and used for the experiments to produce detonations. Detonation speeds were measured for a variety of flow and fuel conditions (e.g., methane, propane, with coal particles). Preliminary electrical conductivity measurements were collected. An extensive amount of research was performed to identify sensitivities of detonation behaviors to the presence of combustion products. Computationally, a twofold approach was used in this work. First, a solver was developed for solving the governing equations for a reactive flow with coupled detonation and ionization chemistry. The solver was applied to study the impacts of seed material ionization on detonation. Second, a conservation element-solution element (CE-SE) based numerical solver for detonation studies with a reduced reaction mechanism for oxy-methane combustion was developed and verified on standard test cases. Key findings and contributions from this work are as follows. A system was developed for injecting powderized coal, or other seeding material, into a pulse-detonation system. The influence of a combustion product (i.e., CO 2 ) on detonation behavior was identified. Knowledge gained from this work is applicable to devices such as rotating detonation engines, where combustion products mix with fresh reactants. A system for measuring the electrical conductivity of the exhaust from a pulse-detonation engine was developed. The open-source solver, Clawpack, was extended to solve the reactive Euler equations for simulating detonations. A coupled combustion and ionization chemistry was developed in a single chemical kinetic model for methane oxidation. This model can be used to solve coupled MHD and detonation simulations. It was found that parasitic interactions from ionization chemistry with the magnetic field can reduce the detonation velocity by up to 8%, with a potential impact on power extraction of 15%. It is recommended that interactions between the detonation front and MHD field be considered. Higher gas temperatures and velocities were achieved owing to oxy-fuel detonations. Use of radical dissociation reactions in the reduced reaction mechanism, was found to be critical in predicting detonation temperature and velocity accurately.

01 COAL, LIGNITE, AND PEAT↗

Materials Data on CeSe2 by Materials Project

CeSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.05–3.10 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five equivalent Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on CeSe by Materials Project

CeSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded to six equivalent Se atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Se bond lengths are 2.96 Å. Se is bonded to six equivalent Ce atoms to form a mixture of edge and corner-sharing SeCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Ce3Se4 by Materials Project

Ce3Se4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ce is bonded to eight equivalent Se atoms to form a mixture of distorted edge, face, and corner-sharing CeSe8 hexagonal bipyramids. There are four shorter (3.01 Å) and four longer (3.16 Å) Ce–Se bond lengths. Se is bonded to six equivalent Ce atoms to form a mixture of distorted edge, face, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

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Materials Data on CeSe by Materials Project

CeSe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Se atoms. All Ce–Se bond lengths are 3.16 Å. Se is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.

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Materials Data on CeSe2 by Materials Project

CeSe2 is Molybdenite-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three CeSe2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded to six Se2- atoms to form distorted edge-sharing CeSe6 pentagonal pyramids. There are three shorter (2.89 Å) and three longer (2.90 Å) Ce–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on CeSe2 by Materials Project

CeSe2 is Titanium Disilicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a distorted q6 geometry to ten equivalent Se2- atoms. There are eight shorter (3.08 Å) and two longer (3.27 Å) Ce–Se bond lengths. Se2- is bonded in a 10-coordinate geometry to five equivalent Ce4+ atoms.

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Materials Data on CeSe2 by Materials Project

CeSe2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce4+ is bonded to twelve equivalent Se2- atoms to form a mixture of edge and face-sharing CeSe12 cuboctahedra. All Ce–Se bond lengths are 3.30 Å. Se2- is bonded in a 9-coordinate geometry to six equivalent Ce4+ and three equivalent Se2- atoms. All Se–Se bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗

Materials Data on CeSe2 by Materials Project

CeSe2 is Titanium Disilicide structured and crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ce4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Se2- atoms. There are four shorter (2.99 Å) and four longer (3.04 Å) Ce–Se bond lengths. Se2- is bonded in a 4-coordinate geometry to four equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on CeSe2 by Materials Project

CeSe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are three shorter (2.90 Å) and six longer (3.17 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are six shorter (2.92 Å) and three longer (3.12 Å) Ce–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixture of distorted corner and edge-sharing SeCe4 tetrahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ce4+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on CeSe2 by Materials Project

CeSe2 is trigonal omega-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of four CeSe2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded to six equivalent Se2- atoms to form edge-sharing CeSe6 octahedra. All Ce–Se bond lengths are 2.85 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on CeSe2 by Materials Project

CeSe2 is Molybdenite-like structured and crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two CeSe2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing CeSe6 pentagonal pyramids. All Ce–Se bond lengths are 2.90 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on CeSe2 by Materials Project

CeSe2 crystallizes in the orthorhombic Ibam space group. The structure is one-dimensional and consists of two CeSe2 ribbons oriented in the (0, 1, 0) direction. Ce4+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Ce–Se bond lengths are 2.74 Å. Se2- is bonded in an L-shaped geometry to two equivalent Ce4+ atoms.

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Materials Data on CeSe2 by Materials Project

CeSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form distorted CeSe6 pentagonal pyramids that share a cornercorner with one CeSe6 octahedra, a cornercorner with one CeSe5 trigonal bipyramid, edges with three CeSe6 octahedra, an edgeedge with one CeSe5 trigonal bipyramid, and a faceface with one CeSe6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Ce–Se bond distances ranging from 2.82–2.94 Å. In the second Ce4+ site, Ce4+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing CeSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–74°. There are a spread of Ce–Se bond distances ranging from 2.69–2.91 Å. In the third Ce4+ site, Ce4+ is bonded to six Se2- atoms to form distorted CeSe6 octahedra that share corners with two equivalent CeSe6 octahedra, a cornercorner with one CeSe6 pentagonal pyramid, a cornercorner with one CeSe5 trigonal bipyramid, an edgeedge with one CeSe6 octahedra, edges with two equivalent CeSe6 pentagonal pyramids, and an edgeedge with one CeSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 19–47°. There are a spread of Ce–Se bond distances ranging from 2.72–2.96 Å. In the fourth Ce4+ site, Ce4+ is bonded to six Se2- atoms to form CeSe6 octahedra that share corners with two equivalent CeSe6 octahedra, corners with three equivalent CeSe5 trigonal bipyramids, an edgeedge with one CeSe6 octahedra, an edgeedge with one CeSe6 pentagonal pyramid, and a faceface with one CeSe6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–47°. There are a spread of Ce–Se bond distances ranging from 2.73–2.99 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ce4+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a T-shaped geometry to three Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted see-saw-like geometry to four Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms.

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Materials Data on CeSe2 by Materials Project

CeSe2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.91–3.27 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded to four equivalent Ce4+ atoms to form a mixture of distorted corner and edge-sharing SeCe4 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on CeSe2 by Materials Project

CeSe2 is Fluorite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.94–3.05 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Ce4+ atoms to form a mixture of edge and corner-sharing SeCe4 tetrahedra. In the second Se2- site, Se2- is bonded to four equivalent Ce4+ atoms to form a mixture of edge and corner-sharing SeCe4 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on CeSe2 by Materials Project

CeSe2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two CeSe2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing CeSe6 pentagonal pyramids. All Ce–Se bond lengths are 2.91 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on CeSe2 by Materials Project

CeSe2 is quartz (alpha) structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ce4+ is bonded to four equivalent Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.73 Å. Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗