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Welcome to the home page of the WVU Lewis Group in the Department of Physics at West Virginia University. This group is headed by Prof. James P. Lewis.

Our research interests cover a broad range of materials and phenomena, including:

band structures and electronic properties of metal-oxide
semiconductor, nanoparticles, and nanotubes
electronic structures and properties of bio-molucars and bio-catalysts
molecular-surface interaction
energy exchange processes
photo-catalysis reactions

RDX (Royal Demolition eXplosive) Adsorption

RDX

1,3,5-Trinitroperhydro-1,3,5-triazine (RDX, or royal demolition explosive) is a compound that is used in many nitramine explosive mixtures, such as C4. RDX is mostly stable at room temperature and is shock insensitive.

Our goals are to computationally predict porous materials that are optimal for the adsorption of RDX. Such a material may be used in a variety of applications, such as a sensor. Metal-organic frameworks (MOFs) are ideal for this task and their ligands may be synthetically engineered to maximize its binding potential with RDX. To achieve this, we are using tree-search algorithms to explore a large number of functionalized ligands to determine optimal binding energies with RDX.

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RDX

Submitted by root on Thu, 10/22/2009 - 16:32.

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RDX (Royal Demolition eXplosive) Adsorption

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RDX

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