Searched for: subject:"Molecular%5C+dynamics%5C+simulations"
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Sunnardianto, G.K. (author), Bokas, G. (author), Hussein, A. (author), Walters, C.L. (author), Moultos, O.A. (author), Dey, P. (author)
A combined density functional theory and molecular dynamics approach is employed to study modifications of graphene at atomistic level for better H2 storage. The study reveals H2 desorption from hydrogenated defective graphene structure, V222, to be exothermic. H2 adsorption and desorption processes are found to be more reversible for V222 as...
article 2021
Chen, Q. (author), Balaji, S.P. (author), Ramdin, M. (author), GutiƩrrez-Sevillano, J.J. (author), Bardow, A. (author), Goetheer, E.L.V. (author), Vlugt, T.J.H. (author)
CO2 readily reacts in aqueous amine solutions. The properties of free CO2 in amine solutions are therefore difficult to obtain directly and are often predicted from the nonreacting molecule N2O due to the similarities in mass and structure. This often-used empirical "CO2/N2O analogy" is verified in this work using molecular simulation....
article 2014