DIRECT SIMULATIONS OF MOLECULAR TRANSPORT AND PERMEATION OF GASES IN POLYMERIC MEMBRANE MATERIALS FOR SEPARATION PROCESSES
H FRENTRUP , EA MULLER , KE HART , CM COLINA
Development of Structure-Property Relationships for Intrinsically Microporous Polymers through Molecular Simulations
K E Hart
Pennsylvania State University
2014
Modeling Amorphous Microporous Polymers for CO2 Capture and Separations.
Grit Kupgan , Lauren J. Abbott , Kyle E. Hart , Coray M. Colina
Chemical Reviews 118 ( 11) 5488 -5538
189
2018
Correction to “Ionomers of Intrinsic Microporosity: In Silico Development of Ionic-Functionalized Gas-Separation Membranes”
Kyle E. Hart , Coray M. Colina
Langmuir 33 ( 24) 6203 -6203
2017
Morphology and molecular bridging in comb- and star-shaped diblock copolymers
Kyle E. Hart , Lauren J. Abbott , Martin Lísal , Coray M. Colina
Journal of Chemical Physics 141 ( 20) 204902
7
2014
Estimating gas permeability and permselectivity of microporous polymers
Kyle E. Hart , Coray M. Colina
Journal of Membrane Science 468 ( 468) 259 -268
26
2014
Ionomers of intrinsic microporosity: in silico development of ionic-functionalized gas-separation membranes.
Kyle E. Hart , Coray M. Colina
Langmuir 30 ( 40) 12039 -12048
13
2014
Polymatic: a generalized simulated polymerization algorithm for amorphous polymers
Lauren J. Abbott , Kyle E. Hart , Coray M. Colina
Theoretical Chemistry Accounts 132 ( 3) 1 -19
210
2013
Ionic-Functionalized Polymers of Intrinsic Microporosity for Gas Separation Applications
Shalini J. Rukmani , Thilanga P. Liyana-Arachchi , Kyle E. Hart , Coray M. Colina
Langmuir 34 ( 13) 3949 -3960
11
2018
Molecular Simulations of PIM-1-like Polymers of Intrinsic Microporosity
Gregory S. Larsen , Ping Lin , Kyle E. Hart , Coray M. Colina
Macromolecules 44 ( 17) 6944 -6951
193
2011
Nanoporous Structure of Semirigid Alternating Copolymers via Nitrogen Sorption and Molecular Simulation
Xu Zhou , Yi Li , Kyle E. Hart , Lauren J. Abbott
Macromolecules 46 ( 15) 5968 -5973
18
2013
Toward Effective CO2/CH4 Separations by Sulfur-Containing PIMs via Predictive Molecular Simulations
Kyle E. Hart , Lauren J. Abbott , Neil B. McKeown , Coray M. Colina
Macromolecules 46 ( 13) 5371 -5380
39
2013
Molecular Weight Dependence of Deuterium Exchange on Polyethylene: Direct Measurement and SANS Model
Brian M. Habersberger , Kyle E. Hart , David Gillespie , Tianzi Huang
Macromolecules 48 ( 16) 5951 -5958
7
2015
Analysis of force fields and BET theory for polymers of intrinsic microporosity
Kyle E. Hart , Lauren J. Abbott , Coray M. Colina
Molecular Simulation 39 ( 5) 397 -404
39
2013
Predictive simulations of the structural and adsorptive properties for PIM-1 variations
Gregory S. Larsen , Kyle E. Hart , Coray M. Colina
Molecular Simulation 40 599 -609
12
2014
nuSIMM: nanoHUB user Simulation Interface for Molecular Modeling
Michael Fortunato , Lauren J. Abbott , Kyle E. Hart , Coray M. Colina
https://nanohub.org/resources/nusimm
2015
Polymer processing aids (ppa) for blending with polyethylene during blown film extrusion
Fawzi G Hamad , Scott T Matteucci , Kyle E Hart , Arnaldo T Lorenzo
2
2022
Simulated swelling during low-temperature N2 adsorption in polymers of intrinsic microporosity
Kyle E Hart , Jeffrey M Springmeier , Neil B McKeown , Coray M Colina
Phys. Chem. Chem. Phys. 15 ( 46) 20161 -20169
46
2013
Cast films comprising bimodal ethylene-based polymers having high molecular weight high density fractions
Kyle E Hart , Mehmet Demirors , Timothy W Gambrel , Philip P Fontaine
1
2024
Blown films comprising bimodal ethylene-based polymers having high molecular weight high density fractions
Kyle E Hart , Mehmet Demirors , Timothy W Gambrel , Philip P Fontaine
1
2024