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  olids with pores of nanometer dimensions, such as zeolites, activated carbons, and silicas, play prominent roles in chemical processing; however, neither their behaviors nor the influences of surface forces on such small scales are fully understood. Experimental observation of confined fluids is difficult, and porous materials are often poorly characterized.
Researchers at North Carolina State University, led by Keith Gubbins, a chemical engineer and W.H. Clark Distinguished University Professor, have employed NPACIresources to develop molecular models that describe these sieve-like materials, which are used in separations and as catalysts and catalyst supports. This is a simulation snapshot from the ammonia synthesis reaction equilibrium in a bundle of single-walled carbon nanotubes. The cylindrical structures increase the yield of this reaction by 40 percent over the conversion in the bulk gas phase.
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