Understanding adsorption/desorption hysteresis for fluids in mesoporous materials using simple molecular models and classical density functional theory
PA Monson - Microporous and Mesoporous Materials, 2012 - Elsevier
In this tutorial review, we discuss the use of classical density functional theory (DFT) to
understand adsorption/desorption hysteresis phenomena for fluids confined in mesoporous …
understand adsorption/desorption hysteresis phenomena for fluids confined in mesoporous …
Filling dynamics of closed end nanocapillaries
D Schneider, R Valiullin, PA Monson - Langmuir, 2014 - ACS Publications
We have studied the filling dynamics of model capillaries using dynamic mean field theory
for a confined lattice gas and Kawasaki dynamics simulations. We have found two different …
for a confined lattice gas and Kawasaki dynamics simulations. We have found two different …
Dynamic mean field theory of condensation and evaporation in model pore networks with variations in pore size
We consider the dynamics of capillary condensation and evaporation in model pore
networks in the context of a recently developed dynamic mean field theory. We have applied …
networks in the context of a recently developed dynamic mean field theory. We have applied …
Dynamics of capillary condensation in lattice gas models of confined fluids: A comparison of dynamic mean field theory with dynamic Monte Carlo simulations
. The theory is used to study the relaxation processes of fluids in pores driven by step
changes made to a bulk reservoir in contact with the pore. We compare the results of the …
changes made to a bulk reservoir in contact with the pore. We compare the results of the …
Quasi-two-dimensional phase transition of methane adsorbed in cylindrical silica mesopores
DW Siderius, WP Krekelberg, WS Chiang, VK Shen… - Langmuir, 2017 - ACS Publications
Using Monte Carlo and molecular dynamics simulations, we examine the adsorption of
methane in cylindrical silica mesopores in an effort to understand a possible phase …
methane in cylindrical silica mesopores in an effort to understand a possible phase …
Modelling the dynamics of condensation and evaporation of fluids in three-dimensional slit pores
JA Casselman, A Desouza, PA Monson - Molecular Physics, 2015 - Taylor & Francis
We present an application of dynamic mean field theory (DMFT) for lattice gas models of
confined fluids to the case of a fluid in a three-dimensional narrow slit between two plates …
confined fluids to the case of a fluid in a three-dimensional narrow slit between two plates …
Dynamic mean field theory for lattice gas models of fluids confined in porous materials: Higher order theory based on the Bethe-Peierls and path probability method …
), 084701 (2008)]. The theory can be used to describe the relaxation processes in the
approach to equilibrium or metastable states for fluids in pores and is especially useful for …
approach to equilibrium or metastable states for fluids in pores and is especially useful for …
Modeling the influence of side stream and ink bottle structures on adsorption/desorption dynamics of fluids in long pores
D Schneider, R Valiullin, PA Monson - Langmuir, 2015 - ACS Publications
We apply dynamic mean field theory to study relaxation dynamics for lattice models of fluids
confined in linear pores with side streams and with ink bottle structures. Our results show …
confined in linear pores with side streams and with ink bottle structures. Our results show …
Modeling of Nanoscale Transport in Mesoporous Membranes
A Rathi - 2017 - scholarworks.umass.edu
Mesoporous membranes with pore sizes in the range 2-50 nm provide an energy efficient
alternative for separation of mixtures such as CO 2 from stack effluents and volatile organic …
alternative for separation of mixtures such as CO 2 from stack effluents and volatile organic …
Modeling the Thermodynamics and Dynamics of Fluids Confined in Three-Dimensionally Ordered Mesoporous (3DOm) Carbon Materials
AJ Desouza - 2016 - scholarworks.umass.edu
Porous materials have application in adsorption based processes due to their high internal
surface area and tailorable pore size. They find uses in fields such as catalysis, separation …
surface area and tailorable pore size. They find uses in fields such as catalysis, separation …