5 papers
Influence of Dispersity on the Relaxation of Entangled Polymers from Molecular Dynamics Simulations
Taofeek Tejuosho, Janani Sampath
Nonequilibrium molecular dynamics simulations are used to study the deformation behavior of disperse polymer melts by tracking test chains of length N = Mw, the weight average mole…
Effect of Dispersity on Dynamic Properties of Polymer Melts: Insights from Coarse-Grained Molecular Dynamics Simulations
Taofeek Tejuosho, Sohil Kollipara, Sumant Patankar +1
Synthetic polymers have a distribution of chain lengths which can be characterized by dispersity, D. Macroscopic properties of polymers are influenced by chain mobility in the melt…
Hydroxide Transport and Mechanical Properties of Polyolefin-Based Anion Exchange Membranes from Atomistic Molecular Dynamics Simulations
Mohammed Al Otmi, Ping Lin, William Schertzer +3
Anion exchange membranes are used in alkaline fuel cells and offer a promising alternative to the more expensive proton exchange membrane fuel cells. However, hydroxide ion conduct…
Evolution of Free Volume Elements in Amorphous Polymers Undergoing Uniaxial Deformation: a Molecular Dynamics Simulation Study
Brendan Wernisch, Mohammed Al Otmi, Egan Beauvais +1
Amorphous polymers are considered promising materials for separations due to their excellent transport properties and low fabrication costs. The separation performance of a membran…
Structure, Dynamics and Hydrogen Transport in Amorphous Polymers: An Analysis of the Interplay Between Free Volume Element Distribution and Local Segmental Dynamics from Molecular Dynamics Simulations
Mohammed Al Otmi, Frank Willmore, Janani Sampath
An important indicator of membrane performance are free volume elements (FVEs): microporous void spaces created by the inefficient packing of bulky groups along the polymer chain.…