RANDOM WALK SIMULATIONS OF MASS TRANSPORT IN COMPLEX CHROMATOGRAPHIC MATERIALS
Date
2018-05
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
University of Delaware
Abstract
Chromatographic techniques play a central role in separation science for a wide
range of elds. The manufacture and use of devices that operate on the nanoscale
as well as porous-layer open-tube (PLOT) systems are becoming more prevalent due
to their potential to provide more e cient separations. This thesis attempts to model
mass transport phenomena in these systems through simulations utilizing random-walk
techniques. The simulations model the
ow of nite tracer particles through porous
and nonporous capillary systems at varying time and length scales. First, the e ect of
uid slip, or a nonzero velocity, at walls is investigated. The impact of retention on the
e ects of slip
ow is considered, and it is determined that the use of slip
ow is limited
in application but can provide improved e ciency to certain nanoscale systems. Next,
PLOT systems are modeled as a central capillary with radially-oriented cylindrical
pores. Pore and solute sizes are varied to gain insight into how these variables e ect
elution times from the capillary. The simulations provide the capability to calculate
mass transport rates which would be otherwise impossible using experimental or ana-
lytical methods. These ndings underscore the potential of a computer-aided approach
for the design of improved analytical separation systems.
Description
Keywords
chemical engineering, random walk simulations, mass transport, chromatographic materials