Bennett D. Marshall
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View article: Real adsorbed solution theory model for the adsorption of CO2 from humid gas on CALF-20
Real adsorbed solution theory model for the adsorption of CO2 from humid gas on CALF-20 Open
CALF-20 is a metal organic framework which acts as a physical adsorbent for CO2. A potential benefit of CALF-20 over more traditional zeolite physical adsorbents is that CALF-20 exhibits a strong Type I adsorption behavior for CO2, while w…
View article: An Efficient Polar Cubic Equation of State for Predictive Modeling of Phase Behavior and Critical Phenomena of Mixtures
An Efficient Polar Cubic Equation of State for Predictive Modeling of Phase Behavior and Critical Phenomena of Mixtures Open
A polar cubic equation of state (EOS) is developed by incorporating the dipolar theory of Jog and Chapman into the Soave-Redlich-Kwong (SRK) EOS. We propose simplifying assumptions in the dipolar term of Jog and Chapman to reduce the doubl…
View article: Data-driven predictions of complex mixture permeation in polymer membranes
Data-driven predictions of complex mixture permeation in polymer membranes Open
Membrane-based organic solvent separations are rapidly emerging as a promising class of technologies for enhancing the energy efficiency of existing separation and purification systems. Polymeric membranes have shown promise in the fractio…
View article: Hydrophobic polyamide nanofilms provide rapid transport for crude oil separation
Hydrophobic polyamide nanofilms provide rapid transport for crude oil separation Open
Hydrocarbon separation relies on energy-intensive distillation. Membrane technology can offer an energy-efficient alternative but requires selective differentiation of crude oil molecules with rapid liquid transport. We synthesized multibl…
View article: Significant Effect of Rugosity on Transport of Hydrocarbon Liquids in Carbonaceous Nanopores
Significant Effect of Rugosity on Transport of Hydrocarbon Liquids in Carbonaceous Nanopores Open
We report the results of modelling the transport of n-octane and n-hexadecane and their mixtures through carbonaceous nanopores at high-pressure conditions. Pores are modelled as smooth slit sheets with perturbations added as ridges and st…
View article: Dry Glass Reference Perturbation Theory Predictions of the Temperature and Pressure Dependent Separations of Complex Liquid Mixtures Using SBAD-1 Glassy Polymer Membranes
Dry Glass Reference Perturbation Theory Predictions of the Temperature and Pressure Dependent Separations of Complex Liquid Mixtures Using SBAD-1 Glassy Polymer Membranes Open
In this work we apply dry glass reference perturbation theory (DGRPT) within the context of fully mutualized diffusion theory to predict the temperature and pressure dependent separations of complex liquid mixtures using SBAD-1 glassy poly…
View article: Use of Boundary-Driven Nonequilibrium Molecular Dynamics for Determining Transport Diffusivities of Multicomponent Mixtures in Nanoporous Materials
Use of Boundary-Driven Nonequilibrium Molecular Dynamics for Determining Transport Diffusivities of Multicomponent Mixtures in Nanoporous Materials Open
The boundary-driven molecular modeling strategy to evaluate mass transport coefficients of fluids in nanoconfined media is revisited and expanded to multicomponent mixtures. The method requires setting up a simulation with bulk fluid reser…
View article: Theoretically Self-Consistent Nonequilibrium Thermodynamics of Glassy Polymer Theory for the Solubility of Vapors and Liquids in Glassy Polymers
Theoretically Self-Consistent Nonequilibrium Thermodynamics of Glassy Polymer Theory for the Solubility of Vapors and Liquids in Glassy Polymers Open
The nonequilibrium thermodynamics of glassy polymer (NETGP) theory provides a formalism to calculate solubilities of volatile species in glassy polymers using equilibrium free energies. The classic NETGP approach of Sarti and Doghieri assu…
View article: Perturbation theory for water with an associating reference fluid
Perturbation theory for water with an associating reference fluid Open
The theoretical description of the thermodynamics of water is challenged by the structural transition towards tetrahedral symmetry at ambient conditions. As perturbation theories typically assume a spherically symmetric reference fluid, th…
View article: A second order thermodynamic perturbation theory for hydrogen bond cooperativity in water
A second order thermodynamic perturbation theory for hydrogen bond cooperativity in water Open
It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Equations of state developed from statistical mechanics typically assume pairwise additivi…
View article: On the cooperativity of association and reference energy scales in thermodynamic perturbation theory
On the cooperativity of association and reference energy scales in thermodynamic perturbation theory Open
Equations of state for hydrogen bonding fluids are typically described by two energy scales. A short range highly directional hydrogen bonding energy scale as well as a reference energy scale which accounts for dispersion and orientational…
View article: Equilibrium adsorption and self-assembly of patchy colloids in microchannels
Equilibrium adsorption and self-assembly of patchy colloids in microchannels Open
A theory is developed to describe the equilibrium adsorption and self-assembly of patchy colloids in microchannels. The adsorption theory is developed in classical density functional theory, with the adsorbed phase and fluid phase chemical…
View article: Dual chain perturbation theory: A new equation of state for polyatomic molecules
Dual chain perturbation theory: A new equation of state for polyatomic molecules Open
In the development of equations of state for polyatomic molecules, thermodynamic perturbation theory (TPT) is widely used to calculate the change in free energy due to chain formation. TPT is a simplification of a more general and exact mu…