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Computational Design of Porous Mater...

Colon Rodriguez, Yamil Javier.

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Computational Design of Porous Materials for Energy Applications.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Computational Design of Porous Materials for Energy Applications./
作者:	Colon Rodriguez, Yamil Javier.
面頁冊數:	323 p.
附註:	Source: Dissertation Abstracts International, Volume: 76-10(E), Section: B.
Contained By:	Dissertation Abstracts International76-10B(E).
標題:	Chemical engineering. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3705230
ISBN:	9781321781106

Computational Design of Porous Materials for Energy Applications.
Colon Rodriguez, Yamil Javier.

Computational Design of Porous Materials for Energy Applications. - 323 p.

Source: Dissertation Abstracts International, Volume: 76-10(E), Section: B.

Thesis (Ph.D.)--Northwestern University, 2015.

Metal-organic frameworks (MOFs) are a novel class of porous materials with great potential for energy applications that include gas storage, gas separations, and catalysis. Due to the large number of possible MOF structures, computational techniques are being employed to quickly and accurately assess the performance of these structures for particular applications. A major focus of this work was to use these computational techniques to investigate hydrogen storage in MOFs.

ISBN: 9781321781106Subjects--Topical Terms:

560457
Chemical engineering.

Computational Design of Porous Materials for Energy Applications.
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245 1 0 $a Computational Design of Porous Materials for Energy Applications.
300 $a 323 p.
500 $a Source: Dissertation Abstracts International, Volume: 76-10(E), Section: B.
500 $a Adviser: Randall Q. Snurr.
502 $a Thesis (Ph.D.)--Northwestern University, 2015.
520 $a Metal-organic frameworks (MOFs) are a novel class of porous materials with great potential for energy applications that include gas storage, gas separations, and catalysis. Due to the large number of possible MOF structures, computational techniques are being employed to quickly and accurately assess the performance of these structures for particular applications. A major focus of this work was to use these computational techniques to investigate hydrogen storage in MOFs.
520 $a Grand canonical Monte Carlo (GCMC) simulations were employed to characterize the maxima in excess hydrogen uptake as a function of textural properties for rht MOFs. The simulations showed that excess uptake capacity maximizes at a pore volume of ca. 3.25 cm3/g. Further increases in pore volume and pore size increase the pressure at which the maximum occurs, but not the (excess) uptake capacity.
520 $a Although MOFs can achieve high hydrogen uptake near cryogenic temperatures, they falter near room temperature. This is due to low heats of adsorption. To overcome this problem, alkoxide functionalization was investigated as a promising strategy to improve the heats of adsorption and, hence, the hydrogen uptake near room temperature. GCMC simulations were performed, using a first-principles derived force field to describe the interactions between the alkoxide atoms and the hydrogen molecules, to find a suitable metal alkoxide candidate and to develop design rules for MOFs. Mg alkoxide was found to be the best candidate. Subsequently, molecular dynamics (MD) simulations were used to characterize the mobility of the hydrogen molecules in Mg-alkoxide functionalized MOFs. The simulations revealed that the mobility of hydrogen molecules is not significantly hindered by the presence of the Mg alkoxides. A relationship between the heats of adsorption and the diffusivity of the hydrogen molecules was also found.
520 $a Taking advantage of the modular nature of MOFs, crystal enumeration algorithms were used to generate over 18,000 porous materials with varying degrees of Mg alkoxides and other textural properties. High-throughput computational techniques were employed to assess the performance of all the generated structures for hydrogen storage near room temperature. The simulations identified promising materials and revealed novel structure/property relationships.
520 $a Finally, novel top-down crystal generation techniques were developed and employed to generate a topologically diverse crystal structure database. GCMC simulations were used to assess the performance of the structures for hydrogen storage, methane storage, and Xe/Kr separation applications. The screening of these structures revealed that the performance of these structures as well as their textural properties depend on the topology of the crystalline structures.
590 $a School code: 0163.
650 4 $a Chemical engineering. $3 560457
650 4 $a Inorganic chemistry. $3 3173556
650 4 $a Organic chemistry. $3 523952
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710 2 0 $a Northwestern University. $b Chemical and Biological Engineering. $3 1023594
773 0 $t Dissertation Abstracts International $g 76-10B(E).
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