Engineering topics
Gasem, Khaled A. M.
Publications and source records attributed to Gasem, Khaled A. M..
Sequestration of carbon dioxide in coal: Energetics and bonding from first-principles calculations
Sequestration of CO 2 in unmineable coalbeds is one of the attractive ways being investigated to reduce the CO 2 concentration in the atmosphere. Extensive experimental studies have demonstrated that storage of CO 2 molecules in coal seam involves both chemisorption and physisorption, but the underlying mechanism at the atomic scale has remained elusive. We report results of first-principles density-functional-theory calculations for the interaction between molecular CO 2 and coal. The calculations show that chemisorption of CO 2 in defective coal is possible, and CO 2 can form chemical bonding with defective coal, particularly at the defects involving carbon and hydrogen vacancies and epoxy functional groups. On the other hand, formation of chemical bonding of CO 2 with defect-free coal network is unlikely.
Predicting PR EOS binary interaction parameter using readily available molecular properties
Not Available
Computation-predicted, stable, and inexpensive single-atom nanocatalyst Pt@Mo 2 C – an important advanced material for H 2 production
A lower-cost single-atom nanocatalyst Pt@Mo 2 C for H 2 production was theoretically predicted.
Multicomponent phase behavior predictions using QSPR-generalized NRTL and UNIQUAC models
Not Available
Modeling the temperature dependence of supercritical gas adsorption on activated carbons, coals and shales
Not Available
Generalized binary interaction parameters for the Peng–Robinson equation of state
Not Available
One-parameter modified nonrandom two-liquid (NRTL) activity coefficient model
Not Available