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Prediction Of Fluid Viscosity Through Transient Molecular Dynamic Simulations, Jason Christopher Thomas
Prediction Of Fluid Viscosity Through Transient Molecular Dynamic Simulations, Jason Christopher Thomas
Theses and Dissertations
A novel method of calculating viscosity from molecular dynamics simulations is developed, benchmarked, and tested. The technique is a transient method which has the potential to reduce CPU requirements for many conditions. An initial sinusoidal velocity profile is overlaid upon the peculiar velocities of the individual molecules in an equilibrated simulation. The transient relaxation of this initial velocity profile is then compared to the corresponding analytical solution of the momentum equation by adjusting the viscosity-related parameters in the constitutive equation that relate the shear rate to the stress tensor. The newly developed Transient Molecular Dynamics (TMD) method was tested for …
Photocatalytic Reaction In Monolithic Optical Fiber Reactor With Inverse Opal Catalyst, Maoming Ren
Photocatalytic Reaction In Monolithic Optical Fiber Reactor With Inverse Opal Catalyst, Maoming Ren
LSU Doctoral Dissertations
The development of photocatalytic reactor is essential for the successful application of heterogeneous semiconductor in environmental study, which has been shown to be photoactive and effective to oxidate organic pollutant and photoreduce CO2 to useful compounds. In this dissertation, a monolithic optical fiber reactor (MOFR) coated with inverse opal titania, which uses optical fibers as light-transmitting conductor and support of catalyst, was developed for both photodegradation and photoreduction. 1,2-dichlorobenzene, a volatile organic compound (VOC), was selected as the organic pollutant. This configuration of reactor and catalyst provides a high surface area, enhances mass transfer within the catalyst, manipulates photons transmission …