Browsing by Subject "molecular simulation"
Now showing items 1-6 of 6
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(2019-06-10)Source rocks, such as organic-rich shale, consist of multi-scale pore structures which include pores with sizes down to nano-scale contributing to the storage of hydrocarbons. During my Ph.D. studies, using molecular ...
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(2012-10-19)Environmentally Assisted cracking (EAC) is a very critical materials science problem that concerns many technological areas such as petrochemical engineering, aerospace operations and nuclear power generation, in which ...
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(2023-03-28)Fluid phase behavior in shale reservoirs differs significantly from phase behavior in conventional reservoirs due to the strong interactions between fluid and boundary in nanopores. In this study, we applied equation-of-state ...
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(2012-10-19)One of the most important challenges in low-temperature fuel cell technology is improving the catalytic efficiency at the electrode-catalyst where the oxygen reduction reaction (ORR) occurs. Platinum is the best pure ...
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(2012-02-14)In the current context of rapidly depleting petroleum resources and growing environmental concerns, it is important to develop materials to harvest and store energy from renewable and sustainable sources. Hydrogen has the ...
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(Texas A&M University, 2006-04-12)The purpose of the work is to employ molecular simulation to further extend the understanding of Self-Assembled Monolayers (SAMs), especially as it relates to three particular applications: organic-inorganic composite ...