Dynamics Of Individual Molecules Of Linear Polyethylene Liquids Under Shear: Atomistic Simulation And Comparison With A Free-Draining Bead-Rod Chain, 2009 University of Tennessee - Knoxville
Dynamics Of Individual Molecules Of Linear Polyethylene Liquids Under Shear: Atomistic Simulation And Comparison With A Free-Draining Bead-Rod Chain, David Keffer, J. Kim, B. Edwards, B. Khomami
Nonequilibrium molecular dynamics (NEMD) simulations of a dense liquid composed of linear polyethylene chains were performed to investigate the chain dynamics under shear. Brownian dynamics (BD) simulations of a freely jointed chain with equivalent contour length were also performed in the case of a dilute solution. This allowed for a close comparison of the chain dynamics of similar molecules for two very different types of liquids. Both simulations exhibited a distribution of the end-to-end vector, |Rete|, with Gaussian behavior at low Weissenberg number (Wi). At high Wi, the NEMD distribution was bimodal, with two peaks associated with rotation and ...
A Short Method For The Design Of Reactive Distillation Column, 2009 Universidad de Guanajuato
A Short Method For The Design Of Reactive Distillation Column, Marcelino Carrera-Rodriguez, Juan Gabriel Segovia-Hernandez, Adrian Bonilla-Petriciolet
In this study, a short method for the design of reactive distillation is presented. The method is based on distillation lines and tray-by-tray calculations, and a new strategy is suggested to locate the reflux ratio, the number of stages, and feed tray. The material balances are solved from the outside (top and bottom) to the inside of the distillation column (feed), to ensure that the product compositions are met. To reduce the numerical difficulties, the method is based on the application of reaction-invariant composition variables. The synthesis of MTBE with the presence of inert is used as case of study ...